data_A1IHN
# 
_chem_comp.id                                    A1IHN 
_chem_comp.name                                  "(2~{S},4~{S},5~{R},6~{S})-5-acetamido-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{S},5~{S},6~{S})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-(docosanoylamino)-3-oxidanyl-octadec-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(2-oxidanylidenepropyl)oxan-4-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C89 H157 N3 O39" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-05-16 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1893.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9FYQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1IHN C10  C1   C 0 1 N N R N N N 159.992 131.212 153.371 -3.510  -3.345 2.298  C10  A1IHN 1   
A1IHN C13  C2   C 0 1 N N R N N N 162.742 131.915 153.236 -4.115  -2.195 -0.278 C13  A1IHN 2   
A1IHN C16  C3   C 0 1 N N R N N N 161.944 134.162 149.422 -6.878  0.510  1.724  C16  A1IHN 3   
A1IHN C17  C4   C 0 1 N N S N N N 162.539 134.148 147.990 -8.115  1.262  1.225  C17  A1IHN 4   
A1IHN C18  C5   C 0 1 N N R N N N 163.922 133.480 148.014 -9.351  0.380  1.428  C18  A1IHN 5   
A1IHN C19  C6   C 0 1 N N S N N N 163.877 132.095 148.708 -9.145  -0.950 0.697  C19  A1IHN 6   
A1IHN C20  C7   C 0 1 N N N N N N 164.282 130.995 147.731 -10.350 -1.860 0.945  C20  A1IHN 7   
A1IHN C22  C8   C 0 1 N N R N N N 160.604 135.480 146.034 -9.121  4.729  2.152  C22  A1IHN 8   
A1IHN C23  C9   C 0 1 N N R N N N 160.541 136.236 144.668 -9.741  5.875  1.346  C23  A1IHN 9   
A1IHN C24  C10  C 0 1 N N S N N N 161.904 136.262 143.983 -8.823  6.209  0.166  C24  A1IHN 10  
A1IHN C25  C11  C 0 1 N N R N N N 162.487 134.843 143.893 -8.613  4.950  -0.680 C25  A1IHN 11  
A1IHN C26  C12  C 0 1 N N N N N N 163.918 134.867 143.418 -7.649  5.261  -1.827 C26  A1IHN 12  
A1IHN C27  C13  C 0 1 N N S N N N 158.545 136.469 143.332 -11.986 6.532  0.823  C27  A1IHN 13  
A1IHN C28  C14  C 0 1 N N N N N N 159.071 137.494 142.331 -13.343 5.971  0.391  C28  A1IHN 14  
A1IHN C1   C15  C 0 1 N N N N N N 161.638 136.632 160.009 4.738   -4.400 -3.320 C1   A1IHN 15  
A1IHN C2   C16  C 0 1 N N N N N N 160.857 135.509 160.710 3.225   -4.354 -3.100 C2   A1IHN 16  
A1IHN C3   C17  C 0 1 N N R N N N 160.180 133.748 159.262 1.522   -4.860 -1.491 C3   A1IHN 17  
A1IHN C4   C18  C 0 1 N N R N N N 158.985 133.303 158.458 1.299   -5.533 -0.134 C4   A1IHN 18  
A1IHN C5   C19  C 0 1 N N R N N N 159.364 132.239 157.422 -0.191  -5.475 0.218  C5   A1IHN 19  
A1IHN C6   C20  C 0 1 N N S N N N 160.487 132.796 156.572 -0.649  -4.014 0.211  C6   A1IHN 20  
A1IHN C8   C21  C 0 1 N N N N N N 162.892 133.495 156.701 -0.752  -1.923 -1.155 C8   A1IHN 21  
A1IHN O11  O1   O 0 1 N N N N N N 161.657 133.463 147.126 -8.267  2.475  1.964  O11  A1IHN 22  
A1IHN C12  C22  C 0 1 N N S N N N 162.128 131.368 152.002 -5.247  -2.647 0.649  C12  A1IHN 23  
A1IHN O15  O2   O 0 1 N N N N N N 159.610 135.613 143.814 -11.023 5.476  0.858  O15  A1IHN 24  
A1IHN C29  C23  C 0 1 N N S N N N 158.134 138.695 142.163 -13.224 5.404  -1.027 C29  A1IHN 25  
A1IHN O31  O3   O 0 1 N N N N N N 159.549 123.595 149.914 -2.735  -8.505 -0.708 O31  A1IHN 26  
A1IHN C32  C24  C 0 1 N N R N N N 156.033 138.465 145.076 -10.915 8.188  -2.342 C32  A1IHN 27  
A1IHN C33  C25  C 0 1 N N R N N N 155.090 137.867 144.011 -9.526  8.646  -1.893 C33  A1IHN 28  
A1IHN O34  O4   O 0 1 N N N N N N 159.815 128.238 148.775 -7.355  -4.922 4.380  O34  A1IHN 29  
A1IHN C35  C26  C 0 1 N N N N N N 157.566 141.768 142.791 -14.751 7.519  -2.864 C35  A1IHN 30  
A1IHN C11  C27  C 0 1 N N R N N N 161.000 130.485 152.448 -4.749  -3.803 1.523  C11  A1IHN 31  
A1IHN C14  C28  C 0 1 N N N N N N 164.101 132.587 153.016 -4.585  -1.002 -1.113 C14  A1IHN 32  
A1IHN C15  C29  C 0 1 N N R N N N 162.421 132.878 150.125 -6.767  -0.825 0.981  C15  A1IHN 33  
A1IHN C21  C30  C 0 1 N N R N N N 161.322 134.157 145.883 -8.898  3.527  1.231  C21  A1IHN 34  
A1IHN C30  C31  C 0 1 N N R N N N 157.949 139.399 143.526 -12.725 6.506  -1.966 C30  A1IHN 35  
A1IHN C31  C32  C 0 1 N N S N N N 157.528 138.426 144.669 -11.391 7.046  -1.443 C31  A1IHN 36  
A1IHN C34  C33  C 0 1 N N N N N N 154.869 136.374 144.237 -9.102  9.867  -2.712 C34  A1IHN 37  
A1IHN C36  C34  C 0 1 N N N N N N 156.626 142.948 142.576 -15.762 8.635  -2.913 C36  A1IHN 38  
A1IHN C37  C35  C 0 1 N N N N N N 157.531 135.580 142.613 -12.108 7.145  2.194  C37  A1IHN 39  
A1IHN C38  C36  C 0 1 N N N N N N 160.425 134.371 149.327 -7.006  0.250  3.226  C38  A1IHN 40  
A1IHN C39  C37  C 0 1 N N N N N N 159.686 134.345 150.655 -5.690  -0.251 3.763  C39  A1IHN 41  
A1IHN C40  C38  C 0 1 N N N N N N 158.471 133.430 150.779 -5.521  -0.486 5.242  C40  A1IHN 42  
A1IHN C41  C39  C 0 1 N N S N N N 160.073 128.680 151.139 -5.811  -5.582 2.727  C41  A1IHN 43  
A1IHN C42  C40  C 0 1 N N N N N N 159.332 128.017 152.297 -4.400  -6.072 3.063  C42  A1IHN 44  
A1IHN C43  C41  C 0 1 N N S N N N 159.119 126.526 151.958 -3.494  -5.868 1.846  C43  A1IHN 45  
A1IHN C44  C42  C 0 1 N N S N N N 160.345 125.934 151.219 -4.095  -6.608 0.646  C44  A1IHN 46  
A1IHN C45  C43  C 0 1 N N S N N N 161.581 126.821 151.446 -5.518  -6.098 0.403  C45  A1IHN 47  
A1IHN C46  C44  C 0 1 N N S N N N 162.799 126.254 150.716 -6.147  -6.874 -0.756 C46  A1IHN 48  
A1IHN C47  C45  C 0 1 N N R N N N 163.394 127.276 149.751 -7.634  -6.530 -0.852 C47  A1IHN 49  
A1IHN C48  C46  C 0 1 N N N N N N 164.752 126.800 149.260 -8.311  -7.469 -1.853 C48  A1IHN 50  
A1IHN C49  C47  C 0 1 N N N N N N 160.112 123.451 150.944 -2.589  -7.370 -1.111 C49  A1IHN 51  
A1IHN C50  C48  C 0 1 N N N N N N 160.357 122.036 151.469 -1.640  -7.091 -2.248 C50  A1IHN 52  
A1IHN C51  C49  C 0 1 N N N N N N 159.245 128.519 149.866 -6.723  -5.833 3.900  C51  A1IHN 53  
A1IHN C7   C50  C 0 1 N N R N N N 161.699 132.976 157.487 -0.352  -3.400 -1.159 C7   A1IHN 54  
A1IHN C9   C51  C 0 1 N N R N N N 160.589 132.377 154.245 -2.446  -2.866 1.307  C9   A1IHN 55  
A1IHN N1   N1   N 0 1 N N N N N N 157.052 140.519 143.325 -13.708 7.591  -2.014 N1   A1IHN 56  
A1IHN N2   N2   N 0 1 N N N N N N 160.575 124.597 151.702 -3.276  -6.359 -0.543 N2   A1IHN 57  
A1IHN O1   O5   O 0 1 N N N N N N 159.867 135.002 159.848 2.917   -4.860 -1.799 O1   A1IHN 58  
A1IHN O10  O6   O 0 1 N N N N N N 164.769 134.268 148.766 -10.502 1.042  0.900  O10  A1IHN 59  
A1IHN O12  O7   O 0 1 N N N N N N 162.471 134.323 145.173 -8.063  3.915  0.138  O12  A1IHN 60  
A1IHN O13  O8   O 0 1 N N N N N N 164.741 135.179 144.510 -7.543  4.121  -2.682 O13  A1IHN 61  
A1IHN O14  O9   O 0 1 N N N N N N 162.780 137.060 144.727 -7.563  6.670  0.657  O14  A1IHN 62  
A1IHN O16  O10  O 0 1 N N N N N N 157.878 137.093 144.388 -11.565 7.530  -0.110 O16  A1IHN 63  
A1IHN O17  O11  O 0 1 N N N N N N 153.773 136.193 145.098 -7.760  10.224 -2.375 O17  A1IHN 64  
A1IHN O18  O12  O 0 1 N N N N N N 153.857 138.516 144.086 -9.565  8.993  -0.507 O18  A1IHN 65  
A1IHN O19  O13  O 0 1 N N N N N N 155.881 137.749 146.254 -10.852 7.734  -3.696 O19  A1IHN 66  
A1IHN O2   O14  O 0 1 N N N N N N 161.331 133.900 158.480 1.046   -3.514 -1.438 O2   A1IHN 67  
A1IHN O20  O15  O 0 1 N N N N N N 158.716 141.881 142.528 -14.876 6.555  -3.590 O20  A1IHN 68  
A1IHN O21  O16  O 0 1 N N N N N N 158.733 139.568 141.271 -12.297 4.316  -1.030 O21  A1IHN 69  
A1IHN O22  O17  O 0 1 N N N N N N 156.875 136.009 141.638 -11.324 6.845  3.063  O22  A1IHN 70  
A1IHN O23  O18  O 0 1 N N N N N N 157.336 134.399 143.013 -13.089 8.026  2.450  O23  A1IHN 71  
A1IHN O24  O19  O 0 1 N N N N N N 159.296 135.210 146.438 -10.003 4.360  3.214  O24  A1IHN 72  
A1IHN O25  O20  O 0 1 N N N N N N 160.061 134.992 151.573 -4.772  -0.465 3.009  O25  A1IHN 73  
A1IHN O26  O21  O 0 1 N N N N N N 160.244 130.100 151.320 -5.775  -4.183 2.442  O26  A1IHN 74  
A1IHN O27  O22  O 0 1 N N N N N N 161.299 128.104 150.982 -6.299  -6.289 1.584  O27  A1IHN 75  
A1IHN O28  O23  O 0 1 N N N N N N 164.616 125.580 148.594 -9.673  -7.075 -2.030 O28  A1IHN 76  
A1IHN O29  O24  O 0 1 N N N N N N 162.526 127.426 148.651 -8.243  -6.685 0.432  O29  A1IHN 77  
A1IHN O3   O25  O 0 1 N N N N N N 162.484 134.490 155.800 -0.668  -1.403 -2.483 O3   A1IHN 78  
A1IHN O30  O26  O 0 1 N N N N N N 162.428 125.111 149.987 -5.995  -8.276 -0.528 O30  A1IHN 79  
A1IHN O32  O27  O 0 1 N N N N N N 158.908 125.795 153.119 -3.398  -4.474 1.548  O32  A1IHN 80  
A1IHN O33  O28  O 0 1 N N N N N N 158.000 128.654 149.911 -6.834  -7.069 4.411  O33  A1IHN 81  
A1IHN O35  O29  O 0 1 N N N N N N 159.437 130.295 154.219 -2.995  -4.437 3.062  O35  A1IHN 82  
A1IHN O36  O30  O 0 1 N N N N N N 158.262 131.950 156.618 -0.398  -6.037 1.515  O36  A1IHN 83  
A1IHN O37  O31  O 0 1 N N N N N N 158.016 132.766 159.331 1.722   -6.896 -0.202 O37  A1IHN 84  
A1IHN O4   O32  O 0 1 N N N N N N 160.791 131.884 155.528 -2.054  -3.953 0.466  O4   A1IHN 85  
A1IHN O5   O33  O 0 1 N N N N N N 161.815 132.850 153.753 -2.983  -1.813 0.505  O5   A1IHN 86  
A1IHN O6   O34  O 0 1 N N N N N N 164.991 132.128 153.987 -3.571  -0.654 -2.058 O6   A1IHN 87  
A1IHN O7   O35  O 0 1 N N N N N N 161.542 132.409 151.169 -5.646  -1.557 1.481  O7   A1IHN 88  
A1IHN O8   O36  O 0 1 N N N N N N 162.602 131.887 149.197 -7.961  -1.582 1.187  O8   A1IHN 89  
A1IHN O9   O37  O 0 1 N N N N N N 165.661 130.759 147.852 -10.213 -3.053 0.170  O9   A1IHN 90  
A1IHN H15  H1   H 0 1 N N N N N N 159.213 131.651 152.731 -3.779  -2.528 2.967  H15  A1IHN 91  
A1IHN H18  H2   H 0 1 N N N N N N 162.879 131.094 153.955 -3.838  -3.016 -0.941 H18  A1IHN 92  
A1IHN H23  H3   H 0 1 N N N N N N 162.373 135.022 149.957 -5.986  1.108  1.532  H23  A1IHN 93  
A1IHN H24  H4   H 0 1 N N N N N N 162.661 135.189 147.658 -8.001  1.490  0.166  H24  A1IHN 94  
A1IHN H25  H5   H 0 1 N N N N N N 164.287 133.358 146.984 -9.494  0.192  2.492  H25  A1IHN 95  
A1IHN H26  H6   H 0 1 N N N N N N 164.604 132.106 149.534 -9.043  -0.765 -0.372 H26  A1IHN 96  
A1IHN H28  H7   H 0 1 N N N N N N 164.051 131.312 146.703 -10.399 -2.117 2.003  H28  A1IHN 97  
A1IHN H27  H8   H 0 1 N N N N N N 163.729 130.073 147.964 -11.263 -1.341 0.654  H27  A1IHN 98  
A1IHN H32  H9   H 0 1 N N N N N N 161.131 136.107 146.768 -8.166  5.052  2.568  H32  A1IHN 99  
A1IHN H33  H10  H 0 1 N N N N N N 160.233 137.273 144.868 -9.849  6.752  1.983  H33  A1IHN 100 
A1IHN H34  H11  H 0 1 N N N N N N 161.784 136.661 142.965 -9.283  6.986  -0.445 H34  A1IHN 101 
A1IHN H35  H12  H 0 1 N N N N N N 161.877 134.241 143.203 -9.569  4.622  -1.087 H35  A1IHN 102 
A1IHN H37  H13  H 0 1 N N N N N N 164.193 133.881 143.016 -8.025  6.110  -2.397 H37  A1IHN 103 
A1IHN H36  H14  H 0 1 N N N N N N 164.036 135.629 142.634 -6.667  5.502  -1.420 H36  A1IHN 104 
A1IHN H40  H15  H 0 1 N N N N N N 159.191 137.002 141.354 -13.645 5.179  1.076  H40  A1IHN 105 
A1IHN H41  H16  H 0 1 N N N N N N 160.049 137.857 142.681 -14.087 6.768  0.404  H41  A1IHN 106 
A1IHN H3   H17  H 0 1 N N N N N N 162.111 137.267 160.759 4.966   -4.098 -4.343 H3   A1IHN 107 
A1IHN H4   H20  H 0 1 N N N N N N 160.380 135.908 161.618 2.878   -3.324 -3.180 H4   A1IHN 108 
A1IHN H5   H21  H 0 1 N N N N N N 161.550 134.700 160.985 2.729   -4.964 -3.854 H5   A1IHN 109 
A1IHN H6   H22  H 0 1 N N N N N N 160.361 133.006 160.054 0.979   -5.407 -2.261 H6   A1IHN 110 
A1IHN H7   H23  H 0 1 N N N N N N 158.573 134.174 157.927 1.875   -5.011 0.631  H7   A1IHN 111 
A1IHN H8   H24  H 0 1 N N N N N N 159.717 131.338 157.945 -0.761  -6.040 -0.520 H8   A1IHN 112 
A1IHN H9   H25  H 0 1 N N N N N N 160.190 133.774 156.165 -0.114  -3.461 0.983  H9   A1IHN 113 
A1IHN H12  H26  H 0 1 N N N N N N 163.348 132.664 156.143 -1.775  -1.825 -0.790 H12  A1IHN 114 
A1IHN H11  H27  H 0 1 N N N N N N 163.630 133.917 157.398 -0.079  -1.366 -0.502 H11  A1IHN 115 
A1IHN H17  H28  H 0 1 N N N N N N 162.866 130.782 151.434 -6.095  -2.981 0.052  H17  A1IHN 116 
A1IHN H42  H29  H 0 1 N N N N N N 157.156 138.349 141.797 -14.201 5.053  -1.362 H42  A1IHN 117 
A1IHN H45  H30  H 0 1 N N N N N N 155.750 139.517 145.231 -11.614 9.022  -2.271 H45  A1IHN 118 
A1IHN H46  H31  H 0 1 N N N N N N 155.544 138.012 143.020 -8.810  7.839  -2.046 H46  A1IHN 119 
A1IHN H16  H32  H 0 1 N N N N N N 161.401 129.606 152.974 -4.491  -4.653 0.891  H16  A1IHN 120 
A1IHN H20  H33  H 0 1 N N N N N N 164.482 132.333 152.016 -5.500  -1.267 -1.643 H20  A1IHN 121 
A1IHN H19  H34  H 0 1 N N N N N N 163.992 133.678 153.101 -4.777  -0.153 -0.457 H19  A1IHN 122 
A1IHN H22  H35  H 0 1 N N N N N N 163.392 133.113 150.585 -6.634  -0.638 -0.084 H22  A1IHN 123 
A1IHN H31  H36  H 0 1 N N N N N N 160.651 133.498 145.313 -9.858  3.180  0.849  H31  A1IHN 124 
A1IHN H43  H37  H 0 1 N N N N N N 158.933 139.803 143.807 -12.585 6.096  -2.966 H43  A1IHN 125 
A1IHN H44  H38  H 0 1 N N N N N N 158.094 138.741 145.558 -10.649 6.247  -1.446 H44  A1IHN 126 
A1IHN H47  H39  H 0 1 N N N N N N 154.665 135.883 143.274 -9.158  9.628  -3.775 H47  A1IHN 127 
A1IHN H48  H40  H 0 1 N N N N N N 155.769 135.934 144.690 -9.767  10.702 -2.492 H48  A1IHN 128 
A1IHN H53  H41  H 0 1 N N N N N N 157.193 143.801 142.177 -15.449 9.377  -3.648 H53  A1IHN 129 
A1IHN H54  H42  H 0 1 N N N N N N 155.839 142.664 141.861 -16.735 8.233  -3.195 H54  A1IHN 130 
A1IHN H55  H43  H 0 1 N N N N N N 156.166 143.230 143.535 -15.833 9.104  -1.931 H55  A1IHN 131 
A1IHN H58  H44  H 0 1 N N N N N N 160.244 135.348 148.856 -7.276  1.176  3.733  H58  A1IHN 132 
A1IHN H59  H45  H 0 1 N N N N N N 160.011 133.575 148.691 -7.779  -0.499 3.400  H59  A1IHN 133 
A1IHN H60  H46  H 0 1 N N N N N N 158.064 133.496 151.799 -6.418  -0.157 5.767  H60  A1IHN 134 
A1IHN H62  H47  H 0 1 N N N N N N 157.702 133.741 150.056 -5.362  -1.549 5.425  H62  A1IHN 135 
A1IHN H61  H48  H 0 1 N N N N N N 158.771 132.392 150.571 -4.661  0.078  5.604  H61  A1IHN 136 
A1IHN H64  H49  H 0 1 N N N N N N 159.928 128.106 153.217 -4.010  -5.503 3.907  H64  A1IHN 137 
A1IHN H63  H50  H 0 1 N N N N N N 158.358 128.507 152.442 -4.434  -7.130 3.321  H63  A1IHN 138 
A1IHN H65  H51  H 0 1 N N N N N N 158.247 126.446 151.292 -2.501  -6.264 2.060  H65  A1IHN 139 
A1IHN H66  H52  H 0 1 N N N N N N 160.124 125.910 150.142 -4.122  -7.678 0.853  H66  A1IHN 140 
A1IHN H67  H53  H 0 1 N N N N N N 161.799 126.843 152.524 -5.486  -5.037 0.155  H67  A1IHN 141 
A1IHN H68  H54  H 0 1 N N N N N N 163.563 125.995 151.464 -5.650  -6.602 -1.687 H68  A1IHN 142 
A1IHN H69  H55  H 0 1 N N N N N N 163.519 128.233 150.278 -7.748  -5.499 -1.186 H69  A1IHN 143 
A1IHN H70  H56  H 0 1 N N N N N N 165.427 126.673 150.120 -7.790  -7.417 -2.809 H70  A1IHN 144 
A1IHN H71  H57  H 0 1 N N N N N N 165.173 127.547 148.571 -8.275  -8.491 -1.475 H71  A1IHN 145 
A1IHN H77  H58  H 0 1 N N N N N N 159.943 121.304 150.759 -1.561  -7.975 -2.881 H77  A1IHN 146 
A1IHN H76  H59  H 0 1 N N N N N N 161.438 121.868 151.580 -2.016  -6.254 -2.838 H76  A1IHN 147 
A1IHN H78  H60  H 0 1 N N N N N N 159.866 121.917 152.446 -0.658  -6.841 -1.848 H78  A1IHN 148 
A1IHN H10  H61  H 0 1 N N N N N N 161.957 132.005 157.935 -0.919  -3.928 -1.925 H10  A1IHN 149 
A1IHN H14  H62  H 0 1 N N N N N N 159.852 133.193 154.264 -1.578  -2.500 1.855  H14  A1IHN 150 
A1IHN H52  H63  H 0 1 N N N N N N 156.082 140.432 143.553 -13.608 8.362  -1.433 H52  A1IHN 151 
A1IHN H75  H64  H 0 1 N N N N N N 161.058 124.458 152.567 -3.227  -5.467 -0.921 H75  A1IHN 152 
A1IHN H30  H65  H 0 1 N N N N N N 165.631 133.871 148.793 -11.323 0.539  0.995  H30  A1IHN 153 
A1IHN H38  H66  H 0 1 N N N N N N 165.648 135.198 144.228 -6.947  4.247  -3.433 H38  A1IHN 154 
A1IHN H39  H67  H 0 1 N N N N N N 162.430 137.941 144.790 -6.930  6.900  -0.038 H39  A1IHN 155 
A1IHN H49  H68  H 0 1 N N N N N N 153.632 135.264 145.241 -7.424  10.991 -2.858 H49  A1IHN 156 
A1IHN H50  H69  H 0 1 N N N N N N 153.980 139.448 143.947 -10.183 9.707  -0.297 H50  A1IHN 157 
A1IHN H51  H70  H 0 1 N N N N N N 156.457 138.107 146.919 -10.248 6.991  -3.834 H51  A1IHN 158 
A1IHN H56  H71  H 0 1 N N N N N N 158.767 140.437 141.652 -12.548 3.584  -0.450 H56  A1IHN 159 
A1IHN H83  H72  H 0 1 N N N N N N 156.672 133.987 142.473 -13.127 8.392  3.344  H83  A1IHN 160 
A1IHN H57  H73  H 0 1 N N N N N N 159.309 134.749 147.269 -9.642  3.691  3.811  H57  A1IHN 161 
A1IHN H72  H74  H 0 1 N N N N N N 165.467 125.288 148.290 -10.165 -7.627 -2.653 H72  A1IHN 162 
A1IHN H73  H75  H 0 1 N N N N N N 161.672 127.708 148.957 -8.179  -7.580 0.792  H73  A1IHN 163 
A1IHN H13  H76  H 0 1 N N N N N N 163.237 134.807 155.315 -0.908  -0.469 -2.555 H13  A1IHN 164 
A1IHN H74  H77  H 0 1 N N N N N N 162.056 124.466 150.577 -6.413  -8.590 0.286  H74  A1IHN 165 
A1IHN H79  H78  H 0 1 N N N N N N 158.158 126.147 153.584 -2.493  -4.133 1.546  H79  A1IHN 166 
A1IHN H84  H79  H 0 1 N N N N N N 157.634 128.514 149.045 -7.432  -7.181 5.164  H84  A1IHN 167 
A1IHN H80  H80  H 0 1 N N N N N N 158.815 130.728 154.792 -2.163  -4.243 3.515  H80  A1IHN 168 
A1IHN H81  H81  H 0 1 N N N N N N 157.560 131.601 157.155 -0.123  -6.961 1.592  H81  A1IHN 169 
A1IHN H82  H82  H 0 1 N N N N N N 157.775 133.419 159.977 2.656   -7.008 -0.425 H82  A1IHN 170 
A1IHN H21  H83  H 0 1 N N N N N N 165.838 132.539 153.860 -3.801  0.097  -2.623 H21  A1IHN 171 
A1IHN H29  H84  H 0 1 N N N N N N 165.920 130.075 147.246 -10.943 -3.678 0.278  H29  A1IHN 172 
A1IHN N3   N3   N 0 1 N N N N N N ?       ?       ?       5.397   -3.487 -2.384 N3   A1IHN 173 
A1IHN C53  C53  C 0 1 N N N N N N ?       ?       ?       5.244   -5.825 -3.085 C53  A1IHN 174 
A1IHN O39  O39  O 0 1 N N N N N N ?       ?       ?       4.602   -6.716 -3.999 O39  A1IHN 175 
A1IHN C55  C55  C 0 1 N N N N N N ?       ?       ?       6.604   -2.969 -2.683 C55  A1IHN 176 
A1IHN O38  O38  O 0 1 N N N N N N ?       ?       ?       7.146   -3.260 -3.729 O38  A1IHN 177 
A1IHN C57  C57  C 0 1 N N N N N N ?       ?       ?       7.282   -2.030 -1.719 C57  A1IHN 178 
A1IHN C56  C56  C 0 1 N N N N N N ?       ?       ?       6.735   -5.871 -3.302 C56  A1IHN 179 
A1IHN C52  C52  C 0 1 N N N N N N ?       ?       ?       8.629   -1.591 -2.296 C52  A1IHN 180 
A1IHN C54  C54  C 0 1 N N N N N N ?       ?       ?       9.317   -0.637 -1.318 C54  A1IHN 181 
A1IHN C58  C58  C 0 1 N N N N N N ?       ?       ?       10.665  -0.199 -1.895 C58  A1IHN 182 
A1IHN C59  C59  C 0 1 N N N N N N ?       ?       ?       11.352  0.755  -0.916 C59  A1IHN 183 
A1IHN C60  C60  C 0 1 N N N N N N ?       ?       ?       12.700  1.194  -1.493 C60  A1IHN 184 
A1IHN C61  C61  C 0 1 N N N N N N ?       ?       ?       13.387  2.148  -0.515 C61  A1IHN 185 
A1IHN C62  C62  C 0 1 N N N N N N ?       ?       ?       14.735  2.586  -1.092 C62  A1IHN 186 
A1IHN C63  C63  C 0 1 N N N N N N ?       ?       ?       15.423  3.540  -0.113 C63  A1IHN 187 
A1IHN C64  C64  C 0 1 N N N N N N ?       ?       ?       16.770  3.979  -0.690 C64  A1IHN 188 
A1IHN C65  C65  C 0 1 N N N N N N ?       ?       ?       17.458  4.933  0.288  C65  A1IHN 189 
A1IHN C66  C66  C 0 1 N N N N N N ?       ?       ?       18.805  5.371  -0.289 C66  A1IHN 190 
A1IHN C67  C67  C 0 1 N N N N N N ?       ?       ?       19.493  6.325  0.690  C67  A1IHN 191 
A1IHN C68  C68  C 0 1 N N N N N N ?       ?       ?       20.841  6.764  0.113  C68  A1IHN 192 
A1IHN C69  C69  C 0 1 N N N N N N ?       ?       ?       21.528  7.718  1.091  C69  A1IHN 193 
A1IHN C70  C70  C 0 1 N N N N N N ?       ?       ?       22.876  8.156  0.514  C70  A1IHN 194 
A1IHN C71  C71  C 0 1 N N N N N N ?       ?       ?       23.564  9.110  1.493  C71  A1IHN 195 
A1IHN C72  C72  C 0 1 N N N N N N ?       ?       ?       24.911  9.549  0.916  C72  A1IHN 196 
A1IHN C73  C73  C 0 1 N N N N N N ?       ?       ?       25.599  10.503 1.894  C73  A1IHN 197 
A1IHN C74  C74  C 0 1 N N N N N N ?       ?       ?       26.946  10.941 1.317  C74  A1IHN 198 
A1IHN C75  C75  C 0 1 N N N N N N ?       ?       ?       27.634  11.895 2.296  C75  A1IHN 199 
A1IHN C76  C76  C 0 1 N N N N N N ?       ?       ?       7.528   -6.236 -2.326 C76  A1IHN 200 
A1IHN C77  C77  C 0 1 N N N N N N ?       ?       ?       9.019   -6.282 -2.543 C77  A1IHN 201 
A1IHN C78  C78  C 0 1 N N N N N N ?       ?       ?       9.715   -5.425 -1.485 C78  A1IHN 202 
A1IHN C79  C79  C 0 1 N N N N N N ?       ?       ?       11.228  -5.472 -1.705 C79  A1IHN 203 
A1IHN C80  C80  C 0 1 N N N N N N ?       ?       ?       11.925  -4.615 -0.647 C80  A1IHN 204 
A1IHN C81  C81  C 0 1 N N N N N N ?       ?       ?       13.438  -4.661 -0.867 C81  A1IHN 205 
A1IHN C82  C82  C 0 1 N N N N N N ?       ?       ?       14.134  -3.804 0.191  C82  A1IHN 206 
A1IHN C83  C83  C 0 1 N N N N N N ?       ?       ?       15.648  -3.851 -0.029 C83  A1IHN 207 
A1IHN C84  C84  C 0 1 N N N N N N ?       ?       ?       16.344  -2.993 1.029  C84  A1IHN 208 
A1IHN C85  C85  C 0 1 N N N N N N ?       ?       ?       17.858  -3.040 0.809  C85  A1IHN 209 
A1IHN C86  C86  C 0 1 N N N N N N ?       ?       ?       18.554  -2.183 1.867  C86  A1IHN 210 
A1IHN C87  C87  C 0 1 N N N N N N ?       ?       ?       20.067  -2.230 1.647  C87  A1IHN 211 
A1IHN C88  C88  C 0 1 N N N N N N ?       ?       ?       20.764  -1.372 2.705  C88  A1IHN 212 
A1IHN C89  C89  C 0 1 N N N N N N ?       ?       ?       22.277  -1.419 2.484  C89  A1IHN 213 
A1IHN H1   H158 H 0 1 N N N N N N ?       ?       ?       4.964   -3.255 -1.547 H1   A1IHN 214 
A1IHN H2   H159 H 0 1 N N N N N N ?       ?       ?       5.016   -6.127 -2.062 H2   A1IHN 215 
A1IHN H85  H85  H 0 1 N N N N N N ?       ?       ?       3.639   -6.738 -3.915 H85  A1IHN 216 
A1IHN H86  H86  H 0 1 N N N N N N ?       ?       ?       6.652   -1.154 -1.562 H86  A1IHN 217 
A1IHN H87  H87  H 0 1 N N N N N N ?       ?       ?       7.442   -2.538 -0.768 H87  A1IHN 218 
A1IHN H88  H88  H 0 1 N N N N N N ?       ?       ?       7.149   -5.602 -4.263 H88  A1IHN 219 
A1IHN H89  H89  H 0 1 N N N N N N ?       ?       ?       9.259   -2.467 -2.454 H89  A1IHN 220 
A1IHN H90  H90  H 0 1 N N N N N N ?       ?       ?       8.469   -1.083 -3.247 H90  A1IHN 221 
A1IHN H91  H91  H 0 1 N N N N N N ?       ?       ?       8.687   0.238  -1.161 H91  A1IHN 222 
A1IHN H92  H92  H 0 1 N N N N N N ?       ?       ?       9.477   -1.145 -0.367 H92  A1IHN 223 
A1IHN H93  H93  H 0 1 N N N N N N ?       ?       ?       7.114   -6.505 -1.365 H93  A1IHN 224 
A1IHN H95  H95  H 0 1 N N N N N N ?       ?       ?       9.366   -7.313 -2.463 H95  A1IHN 225 
A1IHN H94  H94  H 0 1 N N N N N N ?       ?       ?       9.253   -5.897 -3.535 H94  A1IHN 226 
A1IHN H96  H96  H 0 1 N N N N N N ?       ?       ?       9.368   -4.395 -1.565 H96  A1IHN 227 
A1IHN H97  H97  H 0 1 N N N N N N ?       ?       ?       9.480   -5.811 -0.493 H97  A1IHN 228 
A1IHN H98  H98  H 0 1 N N N N N N ?       ?       ?       11.576  -6.502 -1.625 H98  A1IHN 229 
A1IHN H99  H99  H 0 1 N N N N N N ?       ?       ?       11.463  -5.086 -2.697 H99  A1IHN 230 
A1IHN H100 H100 H 0 0 N N N N N N ?       ?       ?       11.578  -3.585 -0.727 H100 A1IHN 231 
A1IHN H101 H101 H 0 0 N N N N N N ?       ?       ?       11.690  -5.001 0.345  H101 A1IHN 232 
A1IHN H102 H102 H 0 0 N N N N N N ?       ?       ?       13.785  -5.691 -0.787 H102 A1IHN 233 
A1IHN H103 H103 H 0 0 N N N N N N ?       ?       ?       13.673  -4.275 -1.859 H103 A1IHN 234 
A1IHN H104 H104 H 0 0 N N N N N N ?       ?       ?       13.787  -2.774 0.111  H104 A1IHN 235 
A1IHN H105 H105 H 0 0 N N N N N N ?       ?       ?       13.900  -4.190 1.183  H105 A1IHN 236 
A1IHN H107 H107 H 0 0 N N N N N N ?       ?       ?       15.995  -4.881 0.051  H107 A1IHN 237 
A1IHN H106 H106 H 0 0 N N N N N N ?       ?       ?       15.882  -3.465 -1.021 H106 A1IHN 238 
A1IHN H109 H109 H 0 0 N N N N N N ?       ?       ?       15.997  -1.963 0.949  H109 A1IHN 239 
A1IHN H108 H108 H 0 0 N N N N N N ?       ?       ?       16.110  -3.379 2.021  H108 A1IHN 240 
A1IHN H114 H114 H 0 0 N N N N N N ?       ?       ?       18.205  -4.070 0.889  H114 A1IHN 241 
A1IHN H110 H110 H 0 0 N N N N N N ?       ?       ?       18.092  -2.654 -0.183 H110 A1IHN 242 
A1IHN H111 H111 H 0 0 N N N N N N ?       ?       ?       18.207  -1.153 1.787  H111 A1IHN 243 
A1IHN H112 H112 H 0 0 N N N N N N ?       ?       ?       18.319  -2.569 2.859  H112 A1IHN 244 
A1IHN H115 H115 H 0 0 N N N N N N ?       ?       ?       20.415  -3.260 1.727  H115 A1IHN 245 
A1IHN H113 H113 H 0 0 N N N N N N ?       ?       ?       20.302  -1.843 0.655  H113 A1IHN 246 
A1IHN H118 H118 H 0 0 N N N N N N ?       ?       ?       20.417  -0.342 2.625  H118 A1IHN 247 
A1IHN H116 H116 H 0 0 N N N N N N ?       ?       ?       20.529  -1.758 3.697  H116 A1IHN 248 
A1IHN H117 H117 H 0 0 N N N N N N ?       ?       ?       22.773  -0.808 3.239  H117 A1IHN 249 
A1IHN H119 H119 H 0 0 N N N N N N ?       ?       ?       22.624  -2.449 2.565  H119 A1IHN 250 
A1IHN H120 H120 H 0 0 N N N N N N ?       ?       ?       22.512  -1.033 1.492  H120 A1IHN 251 
A1IHN H122 H122 H 0 0 N N N N N N ?       ?       ?       11.295  -1.074 -2.052 H122 A1IHN 252 
A1IHN H121 H121 H 0 0 N N N N N N ?       ?       ?       10.504  0.310  -2.846 H121 A1IHN 253 
A1IHN H123 H123 H 0 0 N N N N N N ?       ?       ?       10.722  1.631  -0.759 H123 A1IHN 254 
A1IHN H124 H124 H 0 0 N N N N N N ?       ?       ?       11.512  0.247  0.034  H124 A1IHN 255 
A1IHN H125 H125 H 0 0 N N N N N N ?       ?       ?       13.330  0.318  -1.651 H125 A1IHN 256 
A1IHN H126 H126 H 0 0 N N N N N N ?       ?       ?       12.540  1.702  -2.444 H126 A1IHN 257 
A1IHN H150 H150 H 0 0 N N N N N N ?       ?       ?       12.757  3.023  -0.357 H150 A1IHN 258 
A1IHN H128 H128 H 0 0 N N N N N N ?       ?       ?       15.365  1.711  -1.249 H128 A1IHN 259 
A1IHN H127 H127 H 0 0 N N N N N N ?       ?       ?       14.575  3.094  -2.043 H127 A1IHN 260 
A1IHN H130 H130 H 0 0 N N N N N N ?       ?       ?       14.793  4.416  0.044  H130 A1IHN 261 
A1IHN H129 H129 H 0 0 N N N N N N ?       ?       ?       15.583  3.032  0.838  H129 A1IHN 262 
A1IHN H132 H132 H 0 0 N N N N N N ?       ?       ?       17.400  3.103  -0.848 H132 A1IHN 263 
A1IHN H131 H131 H 0 0 N N N N N N ?       ?       ?       16.610  4.487  -1.641 H131 A1IHN 264 
A1IHN H151 H151 H 0 0 N N N N N N ?       ?       ?       13.548  1.640  0.436  H151 A1IHN 265 
A1IHN H148 H148 H 0 0 N N N N N N ?       ?       ?       16.828  5.808  0.446  H148 A1IHN 266 
A1IHN H149 H149 H 0 0 N N N N N N ?       ?       ?       17.618  4.424  1.239  H149 A1IHN 267 
A1IHN H147 H147 H 0 0 N N N N N N ?       ?       ?       19.435  4.496  -0.446 H147 A1IHN 268 
A1IHN H146 H146 H 0 0 N N N N N N ?       ?       ?       18.645  5.879  -1.240 H146 A1IHN 269 
A1IHN H145 H145 H 0 0 N N N N N N ?       ?       ?       18.863  7.201  0.847  H145 A1IHN 270 
A1IHN H144 H144 H 0 0 N N N N N N ?       ?       ?       21.471  5.888  -0.045 H144 A1IHN 271 
A1IHN H143 H143 H 0 0 N N N N N N ?       ?       ?       20.681  7.272  -0.838 H143 A1IHN 272 
A1IHN H153 H153 H 0 0 N N N N N N ?       ?       ?       20.899  8.593  1.249  H153 A1IHN 273 
A1IHN H142 H142 H 0 0 N N N N N N ?       ?       ?       23.506  7.281  0.357  H142 A1IHN 274 
A1IHN H141 H141 H 0 0 N N N N N N ?       ?       ?       22.716  8.664  -0.437 H141 A1IHN 275 
A1IHN H140 H140 H 0 0 N N N N N N ?       ?       ?       22.934  9.986  1.650  H140 A1IHN 276 
A1IHN H139 H139 H 0 0 N N N N N N ?       ?       ?       23.724  8.602  2.444  H139 A1IHN 277 
A1IHN H138 H138 H 0 0 N N N N N N ?       ?       ?       25.541  8.673  0.758  H138 A1IHN 278 
A1IHN H137 H137 H 0 0 N N N N N N ?       ?       ?       24.751  10.057 -0.035 H137 A1IHN 279 
A1IHN H136 H136 H 0 0 N N N N N N ?       ?       ?       24.969  11.378 2.052  H136 A1IHN 280 
A1IHN H135 H135 H 0 0 N N N N N N ?       ?       ?       25.759  9.994  2.845  H135 A1IHN 281 
A1IHN H134 H134 H 0 0 N N N N N N ?       ?       ?       27.576  10.066 1.160  H134 A1IHN 282 
A1IHN H133 H133 H 0 0 N N N N N N ?       ?       ?       26.786  11.449 0.366  H133 A1IHN 283 
A1IHN H155 H155 H 0 0 N N N N N N ?       ?       ?       27.794  11.387 3.247  H155 A1IHN 284 
A1IHN H157 H157 H 0 0 N N N N N N ?       ?       ?       28.594  12.208 1.885  H157 A1IHN 285 
A1IHN H154 H154 H 0 0 N N N N N N ?       ?       ?       21.689  7.209  2.042  H154 A1IHN 286 
A1IHN H152 H152 H 0 0 N N N N N N ?       ?       ?       19.653  5.817  1.641  H152 A1IHN 287 
A1IHN H156 H156 H 0 0 N N N N N N ?       ?       ?       27.004  12.771 2.453  H156 A1IHN 288 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1IHN O21 C29  SING N N 1   
A1IHN O22 C37  DOUB N N 2   
A1IHN C29 C28  SING N N 3   
A1IHN C29 C30  SING N N 4   
A1IHN C28 C27  SING N N 5   
A1IHN O20 C35  DOUB N N 6   
A1IHN C36 C35  SING N N 7   
A1IHN C37 O23  SING N N 8   
A1IHN C37 C27  SING N N 9   
A1IHN C35 N1   SING N N 10  
A1IHN N1  C30  SING N N 11  
A1IHN C27 O15  SING N N 12  
A1IHN C27 O16  SING N N 13  
A1IHN C26 C25  SING N N 14  
A1IHN C26 O13  SING N N 15  
A1IHN C30 C31  SING N N 16  
A1IHN O15 C23  SING N N 17  
A1IHN C25 C24  SING N N 18  
A1IHN C25 O12  SING N N 19  
A1IHN C24 C23  SING N N 20  
A1IHN C24 O14  SING N N 21  
A1IHN C33 O18  SING N N 22  
A1IHN C33 C34  SING N N 23  
A1IHN C33 C32  SING N N 24  
A1IHN C34 O17  SING N N 25  
A1IHN O16 C31  SING N N 26  
A1IHN C23 C22  SING N N 27  
A1IHN C31 C32  SING N N 28  
A1IHN C32 O19  SING N N 29  
A1IHN O12 C21  SING N N 30  
A1IHN C21 C22  SING N N 31  
A1IHN C21 O11  SING N N 32  
A1IHN C22 O24  SING N N 33  
A1IHN O11 C17  SING N N 34  
A1IHN C20 O9   SING N N 35  
A1IHN C20 C19  SING N N 36  
A1IHN C17 C18  SING N N 37  
A1IHN C17 C16  SING N N 38  
A1IHN C18 C19  SING N N 39  
A1IHN C18 O10  SING N N 40  
A1IHN O28 C48  SING N N 41  
A1IHN O29 C47  SING N N 42  
A1IHN C19 O8   SING N N 43  
A1IHN O34 C51  DOUB N N 44  
A1IHN O8  C15  SING N N 45  
A1IHN C48 C47  SING N N 46  
A1IHN C38 C16  SING N N 47  
A1IHN C38 C39  SING N N 48  
A1IHN C16 C15  SING N N 49  
A1IHN C47 C46  SING N N 50  
A1IHN C51 O33  SING N N 51  
A1IHN C51 C41  SING N N 52  
A1IHN O31 C49  DOUB N N 53  
A1IHN O30 C46  SING N N 54  
A1IHN C15 O7   SING N N 55  
A1IHN C39 C40  SING N N 56  
A1IHN C39 O25  DOUB N N 57  
A1IHN C46 C45  SING N N 58  
A1IHN C49 C50  SING N N 59  
A1IHN C49 N2   SING N N 60  
A1IHN O27 C41  SING N N 61  
A1IHN O27 C45  SING N N 62  
A1IHN C41 O26  SING N N 63  
A1IHN C41 C42  SING N N 64  
A1IHN O7  C12  SING N N 65  
A1IHN C44 C45  SING N N 66  
A1IHN C44 N2   SING N N 67  
A1IHN C44 C43  SING N N 68  
A1IHN O26 C11  SING N N 69  
A1IHN C43 C42  SING N N 70  
A1IHN C43 O32  SING N N 71  
A1IHN C12 C11  SING N N 72  
A1IHN C12 C13  SING N N 73  
A1IHN C11 C10  SING N N 74  
A1IHN C14 C13  SING N N 75  
A1IHN C14 O6   SING N N 76  
A1IHN C13 O5   SING N N 77  
A1IHN C10 O35  SING N N 78  
A1IHN C10 C9   SING N N 79  
A1IHN O5  C9   SING N N 80  
A1IHN C9  O4   SING N N 81  
A1IHN O4  C6   SING N N 82  
A1IHN O3  C8   SING N N 83  
A1IHN C6  C5   SING N N 84  
A1IHN C6  C7   SING N N 85  
A1IHN O36 C5   SING N N 86  
A1IHN C8  C7   SING N N 87  
A1IHN C5  C4   SING N N 88  
A1IHN C7  O2   SING N N 89  
A1IHN C4  C3   SING N N 90  
A1IHN C4  O37  SING N N 91  
A1IHN O2  C3   SING N N 92  
A1IHN C3  O1   SING N N 93  
A1IHN O1  C2   SING N N 94  
A1IHN C1  C2   SING N N 95  
A1IHN C10 H15  SING N N 96  
A1IHN C13 H18  SING N N 97  
A1IHN C16 H23  SING N N 98  
A1IHN C17 H24  SING N N 99  
A1IHN C18 H25  SING N N 100 
A1IHN C19 H26  SING N N 101 
A1IHN C20 H28  SING N N 102 
A1IHN C20 H27  SING N N 103 
A1IHN C22 H32  SING N N 104 
A1IHN C23 H33  SING N N 105 
A1IHN C24 H34  SING N N 106 
A1IHN C25 H35  SING N N 107 
A1IHN C26 H37  SING N N 108 
A1IHN C26 H36  SING N N 109 
A1IHN C28 H40  SING N N 110 
A1IHN C28 H41  SING N N 111 
A1IHN C1  H3   SING N N 112 
A1IHN C2  H4   SING N N 113 
A1IHN C2  H5   SING N N 114 
A1IHN C3  H6   SING N N 115 
A1IHN C4  H7   SING N N 116 
A1IHN C5  H8   SING N N 117 
A1IHN C6  H9   SING N N 118 
A1IHN C8  H12  SING N N 119 
A1IHN C8  H11  SING N N 120 
A1IHN C12 H17  SING N N 121 
A1IHN C29 H42  SING N N 122 
A1IHN C32 H45  SING N N 123 
A1IHN C33 H46  SING N N 124 
A1IHN C11 H16  SING N N 125 
A1IHN C14 H20  SING N N 126 
A1IHN C14 H19  SING N N 127 
A1IHN C15 H22  SING N N 128 
A1IHN C21 H31  SING N N 129 
A1IHN C30 H43  SING N N 130 
A1IHN C31 H44  SING N N 131 
A1IHN C34 H47  SING N N 132 
A1IHN C34 H48  SING N N 133 
A1IHN C36 H53  SING N N 134 
A1IHN C36 H54  SING N N 135 
A1IHN C36 H55  SING N N 136 
A1IHN C38 H58  SING N N 137 
A1IHN C38 H59  SING N N 138 
A1IHN C40 H60  SING N N 139 
A1IHN C40 H62  SING N N 140 
A1IHN C40 H61  SING N N 141 
A1IHN C42 H64  SING N N 142 
A1IHN C42 H63  SING N N 143 
A1IHN C43 H65  SING N N 144 
A1IHN C44 H66  SING N N 145 
A1IHN C45 H67  SING N N 146 
A1IHN C46 H68  SING N N 147 
A1IHN C47 H69  SING N N 148 
A1IHN C48 H70  SING N N 149 
A1IHN C48 H71  SING N N 150 
A1IHN C50 H77  SING N N 151 
A1IHN C50 H76  SING N N 152 
A1IHN C50 H78  SING N N 153 
A1IHN C7  H10  SING N N 154 
A1IHN C9  H14  SING N N 155 
A1IHN N1  H52  SING N N 156 
A1IHN N2  H75  SING N N 157 
A1IHN O10 H30  SING N N 158 
A1IHN O13 H38  SING N N 159 
A1IHN O14 H39  SING N N 160 
A1IHN O17 H49  SING N N 161 
A1IHN O18 H50  SING N N 162 
A1IHN O19 H51  SING N N 163 
A1IHN O21 H56  SING N N 164 
A1IHN O23 H83  SING N N 165 
A1IHN O24 H57  SING N N 166 
A1IHN O28 H72  SING N N 167 
A1IHN O29 H73  SING N N 168 
A1IHN O3  H13  SING N N 169 
A1IHN O30 H74  SING N N 170 
A1IHN O32 H79  SING N N 171 
A1IHN O33 H84  SING N N 172 
A1IHN O35 H80  SING N N 173 
A1IHN O36 H81  SING N N 174 
A1IHN O37 H82  SING N N 175 
A1IHN O6  H21  SING N N 176 
A1IHN O9  H29  SING N N 177 
A1IHN C1  N3   SING N N 178 
A1IHN C1  C53  SING N N 179 
A1IHN C53 O39  SING N N 180 
A1IHN N3  C55  SING N N 181 
A1IHN C55 O38  DOUB N N 182 
A1IHN C55 C57  SING N N 183 
A1IHN C53 C56  SING N N 184 
A1IHN C57 C52  SING N N 185 
A1IHN C52 C54  SING N N 186 
A1IHN C54 C58  SING N N 187 
A1IHN C58 C59  SING N N 188 
A1IHN C59 C60  SING N N 189 
A1IHN C60 C61  SING N N 190 
A1IHN C61 C62  SING N N 191 
A1IHN C62 C63  SING N N 192 
A1IHN C63 C64  SING N N 193 
A1IHN C64 C65  SING N N 194 
A1IHN C65 C66  SING N N 195 
A1IHN C66 C67  SING N N 196 
A1IHN C67 C68  SING N N 197 
A1IHN C68 C69  SING N N 198 
A1IHN C69 C70  SING N N 199 
A1IHN C70 C71  SING N N 200 
A1IHN C71 C72  SING N N 201 
A1IHN C72 C73  SING N N 202 
A1IHN C73 C74  SING N N 203 
A1IHN C74 C75  SING N N 204 
A1IHN C56 C76  DOUB N N 205 
A1IHN C76 C77  SING N N 206 
A1IHN C77 C78  SING N N 207 
A1IHN C78 C79  SING N N 208 
A1IHN C79 C80  SING N N 209 
A1IHN C80 C81  SING N N 210 
A1IHN C81 C82  SING N N 211 
A1IHN C82 C83  SING N N 212 
A1IHN C83 C84  SING N N 213 
A1IHN C84 C85  SING N N 214 
A1IHN C85 C86  SING N N 215 
A1IHN C86 C87  SING N N 216 
A1IHN C87 C88  SING N N 217 
A1IHN C88 C89  SING N N 218 
A1IHN N3  H1   SING N N 219 
A1IHN C53 H2   SING N N 220 
A1IHN O39 H85  SING N N 221 
A1IHN C57 H86  SING N N 222 
A1IHN C57 H87  SING N N 223 
A1IHN C56 H88  SING N N 224 
A1IHN C52 H89  SING N N 225 
A1IHN C52 H90  SING N N 226 
A1IHN C54 H91  SING N N 227 
A1IHN C54 H92  SING N N 228 
A1IHN C76 H93  SING N N 229 
A1IHN C77 H95  SING N N 230 
A1IHN C77 H94  SING N N 231 
A1IHN C78 H96  SING N N 232 
A1IHN C78 H97  SING N N 233 
A1IHN C79 H98  SING N N 234 
A1IHN C79 H99  SING N N 235 
A1IHN C80 H100 SING N N 236 
A1IHN C80 H101 SING N N 237 
A1IHN C81 H102 SING N N 238 
A1IHN C81 H103 SING N N 239 
A1IHN C82 H104 SING N N 240 
A1IHN C82 H105 SING N N 241 
A1IHN C83 H107 SING N N 242 
A1IHN C83 H106 SING N N 243 
A1IHN C84 H109 SING N N 244 
A1IHN C84 H108 SING N N 245 
A1IHN C85 H114 SING N N 246 
A1IHN C85 H110 SING N N 247 
A1IHN C86 H111 SING N N 248 
A1IHN C86 H112 SING N N 249 
A1IHN C87 H115 SING N N 250 
A1IHN C87 H113 SING N N 251 
A1IHN C88 H118 SING N N 252 
A1IHN C88 H116 SING N N 253 
A1IHN C89 H117 SING N N 254 
A1IHN C89 H119 SING N N 255 
A1IHN C89 H120 SING N N 256 
A1IHN C58 H122 SING N N 257 
A1IHN C58 H121 SING N N 258 
A1IHN C59 H123 SING N N 259 
A1IHN C59 H124 SING N N 260 
A1IHN C60 H125 SING N N 261 
A1IHN C60 H126 SING N N 262 
A1IHN C61 H150 SING N N 263 
A1IHN C62 H128 SING N N 264 
A1IHN C62 H127 SING N N 265 
A1IHN C63 H130 SING N N 266 
A1IHN C63 H129 SING N N 267 
A1IHN C64 H132 SING N N 268 
A1IHN C64 H131 SING N N 269 
A1IHN C61 H151 SING N N 270 
A1IHN C65 H148 SING N N 271 
A1IHN C65 H149 SING N N 272 
A1IHN C66 H147 SING N N 273 
A1IHN C66 H146 SING N N 274 
A1IHN C67 H145 SING N N 275 
A1IHN C68 H144 SING N N 276 
A1IHN C68 H143 SING N N 277 
A1IHN C69 H153 SING N N 278 
A1IHN C70 H142 SING N N 279 
A1IHN C70 H141 SING N N 280 
A1IHN C71 H140 SING N N 281 
A1IHN C71 H139 SING N N 282 
A1IHN C72 H138 SING N N 283 
A1IHN C72 H137 SING N N 284 
A1IHN C73 H136 SING N N 285 
A1IHN C73 H135 SING N N 286 
A1IHN C74 H134 SING N N 287 
A1IHN C74 H133 SING N N 288 
A1IHN C75 H155 SING N N 289 
A1IHN C75 H157 SING N N 290 
A1IHN C69 H154 SING N N 291 
A1IHN C67 H152 SING N N 292 
A1IHN C75 H156 SING N N 293 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1IHN InChI            InChI                1.06  "InChI=1S/C89H157N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(107)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-72(113)71(112)76(62(47-97)123-83)126-85-74(115)81(131-89(87(118)119)42-57(104)66(91-52(5)101)79(129-89)68(109)59(106)44-94)77(63(48-98)124-85)127-82-53(40-50(3)99)75(69(110)60(45-95)121-82)125-84-73(114)80(70(111)61(46-96)122-84)130-88(86(116)117)41-56(103)65(90-51(4)100)78(128-88)67(108)58(105)43-93/h36,38,53-63,65-85,93-98,102-106,108-115H,6-35,37,39-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,107)(H,116,117)(H,118,119)/t53-,54?,55?,56+,57+,58-,59-,60+,61-,62-,63-,65-,66+,67-,68+,69+,70+,71-,72-,73-,74-,75+,76-,77+,78+,79+,80-,81-,82-,83-,84+,85-,88+,89+/m1/s1" 
A1IHN InChIKey         InChI                1.06  DSVZLIFOYQBUPU-ZAMVCBRTSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
A1IHN SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]6(C[C@H](O)[C@H](NC(C)=O)[C@H](O6)[C@@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                                                               
A1IHN SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O[C]5(C[CH](O)[CH](NC(C)=O)[CH](O5)[CH](O)[CH](O)CO)C(O)=O)[CH]4O)[CH]3CC(C)=O)[CH](O[C]6(C[CH](O)[CH](NC(C)=O)[CH](O6)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH](O)[CH]1O)C(O)C=CCCCCCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                                                                                                         
A1IHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)O[C@@]6(C[C@@H]([C@@H]([C@H](O6)[C@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O"                                                                                                                                                                                                                                                                                                                                                               
A1IHN SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IHN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S},4~{S},5~{R},6~{S})-5-acetamido-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{S},5~{S},6~{S})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-(docosanoylamino)-3-oxidanyl-octadec-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(2-oxidanylidenepropyl)oxan-4-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHN "Create component" 2024-07-09 PDBE 
A1IHN "Initial release"  2025-05-21 RCSB 
# 
