data_A1IHM
# 
_chem_comp.id                                    A1IHM 
_chem_comp.name                                  "(2~{R},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R})-3-[(2~{R},3~{S},4~{S},6~{S})-6-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-3-azanyl-6-carboxy-4-oxidanyl-oxan-2-yl]-2,3-bis(oxidanyl)propoxy]-5-azanyl-4-oxidanyl-6-[(1~{R},2~{S})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C74 H134 N4 O32" 
_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                        1591.863 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHM 
_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 
A1IHM N1   N1   N 0 1 N N N N N N 184.978 150.893 150.115 -7.609  6.388   1.560  N1   A1IHM 1   
A1IHM N3   N2   N 0 1 N N N N N N 178.383 144.602 147.358 -4.561  -2.208  1.540  N3   A1IHM 2   
A1IHM C4   C1   C 0 1 N N R N N N 182.678 145.688 157.888 -1.132  0.430   -0.308 C4   A1IHM 3   
A1IHM C5   C2   C 0 1 N N R N N N 182.224 147.049 157.341 -1.097  1.639   -1.248 C5   A1IHM 4   
A1IHM C6   C3   C 0 1 N N R N N N 180.974 146.842 156.481 -2.128  2.669   -0.775 C6   A1IHM 5   
A1IHM C7   C4   C 0 1 N N R N N N 179.961 146.037 157.284 -1.826  3.052   0.676  C7   A1IHM 6   
A1IHM C8   C5   C 0 1 N N N N N N 179.705 144.685 156.623 -2.887  4.035   1.175  C8   A1IHM 7   
A1IHM C10  C6   C 0 1 N N S N N N 181.719 146.232 152.839 -5.425  1.580   -2.131 C10  A1IHM 8   
A1IHM C13  C7   C 0 1 N N S N N N 182.159 149.059 153.483 -5.129  4.313   -1.256 C13  A1IHM 9   
A1IHM C15  C8   C 0 1 N N R N N N 182.788 150.424 150.986 -8.112  5.293   -0.570 C15  A1IHM 10  
A1IHM C17  C9   C 0 1 N N R N N N 183.294 152.578 149.742 -9.589  4.955   1.413  C17  A1IHM 11  
A1IHM C20  C10  C 0 1 N N N N N N 180.544 152.267 152.332 -11.094 3.401   -1.770 C20  A1IHM 12  
A1IHM C21  C11  C 0 1 N N N N N N 185.883 150.228 149.176 -7.011  7.579   1.363  C21  A1IHM 13  
A1IHM C22  C12  C 0 1 N N N N N N 187.364 150.074 149.537 -5.887  8.017   2.267  C22  A1IHM 14  
A1IHM C24  C13  C 0 1 N N N N N N 178.742 147.063 150.270 -5.440  0.502   2.196  C24  A1IHM 15  
A1IHM C26  C14  C 0 1 N N S N N N 179.053 145.567 148.202 -5.951  -1.924  1.922  C26  A1IHM 16  
A1IHM C28  C15  C 0 1 N N R N N N 179.807 143.830 149.971 -6.686  -2.709  -0.337 C28  A1IHM 17  
A1IHM C1   C16  C 0 1 N N N N N N 183.449 144.564 161.836 2.277   2.352   2.505  C1   A1IHM 18  
A1IHM C11  C17  C 0 1 N N R N N N 182.011 147.292 151.745 -6.332  2.138   -1.030 C11  A1IHM 19  
A1IHM C12  C18  C 0 1 N N S N N N 182.923 148.371 152.362 -6.506  3.645   -1.243 C12  A1IHM 20  
A1IHM C14  C19  C 0 1 N N N N N N 183.104 149.745 154.499 -5.291  5.810   -1.528 C14  A1IHM 21  
A1IHM C16  C20  C 0 1 N N R N N N 183.577 151.067 149.830 -8.698  5.960   0.677  C16  A1IHM 22  
A1IHM C18  C21  C 0 1 N N S N N N 181.957 152.935 150.384 -10.676 4.456   0.456  C18  A1IHM 23  
A1IHM C19  C22  C 0 1 N N R N N N 181.973 152.541 151.842 -10.014 3.847   -0.783 C19  A1IHM 24  
A1IHM C2   C23  C 0 1 N N N N N N 182.038 144.644 161.234 0.874   1.741   2.540  C2   A1IHM 25  
A1IHM C23  C24  C 0 1 N N S N N N 180.234 147.243 150.095 -6.270  0.771   0.938  C23  A1IHM 26  
A1IHM C25  C25  C 0 1 N N S N N N 178.017 146.215 149.177 -5.982  -0.746  2.900  C25  A1IHM 27  
A1IHM C27  C26  C 0 1 N N R N N N 180.225 145.003 149.017 -6.762  -1.561  0.672  C27  A1IHM 28  
A1IHM C29  C27  C 0 1 N N R N N N 180.953 142.816 150.118 -7.388  -3.941  0.238  C29  A1IHM 29  
A1IHM C3   C28  C 0 1 N N S N N N 181.636 145.213 158.890 -0.868  0.900   1.125  C3   A1IHM 30  
A1IHM C30  C29  C 0 1 N N N N N N 180.613 141.732 151.193 -7.440  -5.041  -0.824 C30  A1IHM 31  
A1IHM C31  C30  C 0 1 N N R N N N 182.326 139.916 151.223 -8.232  -7.269  -1.211 C31  A1IHM 32  
A1IHM C32  C31  C 0 1 N N N N N N 183.464 139.435 152.066 -8.926  -8.444  -0.516 C32  A1IHM 33  
A1IHM C33  C32  C 0 1 N N R N N N 184.750 139.267 151.287 -8.113  -8.849  0.717  C33  A1IHM 34  
A1IHM C34  C33  C 0 1 N N S N N N 185.095 140.581 150.617 -6.684  -9.191  0.284  C34  A1IHM 35  
A1IHM C35  C34  C 0 1 N N S N N N 183.909 141.063 149.796 -6.077  -7.988  -0.442 C35  A1IHM 36  
A1IHM C36  C35  C 0 1 N N R N N N 184.269 141.192 148.327 -4.672  -8.342  -0.931 C36  A1IHM 37  
A1IHM C37  C36  C 0 1 N N S N N N 185.192 142.404 148.076 -4.125  -7.197  -1.786 C37  A1IHM 38  
A1IHM C38  C37  C 0 1 N N N N N N 186.452 142.019 147.304 -2.675  -7.495  -2.171 C38  A1IHM 39  
A1IHM C39  C38  C 0 1 N N N N N N 181.285 138.798 151.230 -8.994  -6.903  -2.459 C39  A1IHM 40  
A1IHM C40  C39  C 0 1 N N N N N N 180.505 148.260 148.979 -7.699  1.050   1.328  C40  A1IHM 41  
A1IHM C9   C40  C 0 1 N N S N N N 181.892 146.878 154.248 -4.090  2.328   -2.110 C9   A1IHM 42  
A1IHM N2   N3   N 0 1 N N N N N N 185.395 141.583 151.637 -5.875  -9.510  1.468  N2   A1IHM 43  
A1IHM O1   O1   O 0 1 N N N N N N 182.046 145.602 160.188 0.438   1.475   1.205  O1   A1IHM 44  
A1IHM O10  O2   O 0 1 N N N N N N 181.752 154.328 150.294 -11.469 3.464   1.110  O10  A1IHM 45  
A1IHM O11  O3   O 0 1 N N N N N N 183.273 152.978 148.399 -10.198 5.591   2.539  O11  A1IHM 46  
A1IHM O12  O4   O 0 1 N N N N N N 185.483 149.807 148.143 -7.377  8.299   0.458  O12  A1IHM 47  
A1IHM O13  O5   O 0 1 N N N N N N 180.770 147.830 151.315 -5.735  1.902   0.247  O13  A1IHM 48  
A1IHM O14  O6   O 0 1 N N N N N N 180.791 146.014 149.789 -6.224  -0.375  0.085  O14  A1IHM 49  
A1IHM O15  O7   O 0 1 N N N N N N 181.805 141.151 151.750 -8.197  -6.147  -0.328 O15  A1IHM 50  
A1IHM O16  O8   O 0 1 N N N N N N 182.814 140.139 149.918 -6.898  -7.644  -1.560 O16  A1IHM 51  
A1IHM O17  O9   O 0 1 N N N N N N 187.377 143.064 147.406 -2.202  -6.485  -3.064 O17  A1IHM 52  
A1IHM O18  O10  O 0 1 N N N N N N 185.593 143.016 149.269 -4.179  -5.979  -1.041 O18  A1IHM 53  
A1IHM O19  O11  O 0 1 N N N N N N 184.847 139.979 147.895 -3.814  -8.548  0.194  O19  A1IHM 54  
A1IHM O2   O12  O 0 1 N N N N N N 180.424 145.821 158.597 -1.843  1.878   1.491  O2   A1IHM 55  
A1IHM O20  O13  O 0 1 N N N N N N 184.597 138.271 150.292 -8.714  -9.990  1.332  O20  A1IHM 56  
A1IHM O21  O14  O 0 1 N N N N N N 180.756 138.441 152.308 -9.207  -7.826  -3.410 O21  A1IHM 57  
A1IHM O22  O15  O 0 1 N N N N N N 180.949 138.246 150.159 -9.413  -5.779  -2.603 O22  A1IHM 58  
A1IHM O23  O16  O 0 1 N N N N N N 181.144 142.171 148.916 -6.666  -4.412  1.378  O23  A1IHM 59  
A1IHM O24  O17  O 0 1 N N N N N N 179.497 144.354 151.205 -7.328  -2.319  -1.552 O24  A1IHM 60  
A1IHM O25  O18  O 0 1 N N N N N N 177.293 145.232 149.780 -5.168  -1.045  4.035  O25  A1IHM 61  
A1IHM O26  O19  O 0 1 N N N N N N 179.538 148.749 148.324 -8.235  2.071   0.966  O26  A1IHM 62  
A1IHM O27  O20  O 0 1 N N N N N N 181.682 148.599 148.705 -8.375  0.166   2.078  O27  A1IHM 63  
A1IHM O28  O21  O 0 1 N N N N N N 180.429 145.785 152.717 -5.196  0.188   -1.903 O28  A1IHM 64  
A1IHM O29  O22  O 0 1 N N N N N N 183.288 147.626 156.644 -1.413  1.221   -2.578 O29  A1IHM 65  
A1IHM O3   O23  O 0 1 N N N N N N 179.193 144.881 155.339 -2.542  4.483   2.488  O3   A1IHM 66  
A1IHM O30  O24  O 0 1 N N N N N N 183.913 145.820 158.518 -0.124  -0.505  -0.697 O30  A1IHM 67  
A1IHM O4   O25  O 0 1 N N N N N N 181.228 146.128 155.256 -3.439  2.105   -0.857 O4   A1IHM 68  
A1IHM O5   O26  O 0 1 N N N N N N 181.388 148.141 154.170 -4.326  3.727   -2.282 O5   A1IHM 69  
A1IHM O6   O27  O 0 1 N N N N N N 184.358 149.129 154.518 -4.009  6.441   -1.500 O6   A1IHM 70  
A1IHM O7   O28  O 0 1 N N N N N N 183.487 149.260 151.377 -7.292  4.190   -0.180 O7   A1IHM 71  
A1IHM O8   O29  O 0 1 N N N N N N 182.750 151.385 151.987 -9.176  4.825   -1.402 O8   A1IHM 72  
A1IHM O9   O30  O 0 1 N N N N N N 179.653 153.141 151.702 -10.482 2.728   -2.873 O9   A1IHM 73  
A1IHM H32  H1   H 0 1 N N N N N N 185.343 151.237 150.980 -7.317  5.812   2.283  H32  A1IHM 74  
A1IHM H68  H2   H 0 1 N N N N N N 177.637 145.050 146.865 -3.987  -2.363  2.355  H68  A1IHM 75  
A1IHM H62  H3   H 0 1 N N N N N N 179.036 144.224 146.702 -4.513  -2.994  0.910  H62  A1IHM 76  
A1IHM H7   H5   H 0 1 N N N N N N 182.734 144.969 157.057 -2.111  -0.046  -0.361 H7   A1IHM 77  
A1IHM H8   H6   H 0 1 N N N N N N 181.949 147.684 158.196 -0.103  2.085   -1.233 H8   A1IHM 78  
A1IHM H9   H7   H 0 1 N N N N N N 180.539 147.827 156.254 -2.072  3.557   -1.406 H9   A1IHM 79  
A1IHM H10  H8   H 0 1 N N N N N N 179.014 146.596 157.307 -0.843  3.519   0.732  H10  A1IHM 80  
A1IHM H11  H9   H 0 1 N N N N N N 178.980 144.115 157.223 -2.936  4.891   0.501  H11  A1IHM 81  
A1IHM H12  H10  H 0 1 N N N N N N 180.649 144.124 156.559 -3.857  3.539   1.204  H12  A1IHM 82  
A1IHM H15  H11  H 0 1 N N N N N N 182.441 145.408 152.737 -5.904  1.716   -3.101 H15  A1IHM 83  
A1IHM H18  H12  H 0 1 N N N N N N 181.519 149.835 153.038 -4.646  4.170   -0.289 H18  A1IHM 84  
A1IHM H22  H13  H 0 1 N N N N N N 181.776 150.174 150.635 -7.511  6.016   -1.121 H22  A1IHM 85  
A1IHM H24  H14  H 0 1 N N N N N N 184.091 153.109 150.282 -8.986  4.112   1.751  H24  A1IHM 86  
A1IHM H28  H15  H 0 1 N N N N N N 180.496 152.418 153.421 -11.786 2.724   -1.270 H28  A1IHM 87  
A1IHM H27  H16  H 0 1 N N N N N N 180.268 151.229 152.093 -11.637 4.274   -2.133 H27  A1IHM 88  
A1IHM H35  H17  H 0 1 N N N N N N 187.888 149.553 148.722 -5.701  7.245   3.014  H35  A1IHM 89  
A1IHM H33  H18  H 0 1 N N N N N N 187.811 151.068 149.684 -4.986  8.175   1.676  H33  A1IHM 90  
A1IHM H34  H19  H 0 1 N N N N N N 187.456 149.490 150.464 -6.163  8.946   2.765  H34  A1IHM 91  
A1IHM H36  H20  H 0 1 N N N N N N 178.282 148.062 150.279 -4.399  0.340   1.918  H36  A1IHM 92  
A1IHM H37  H21  H 0 1 N N N N N N 178.575 146.573 151.241 -5.509  1.358   2.867  H37  A1IHM 93  
A1IHM H39  H22  H 0 1 N N N N N N 179.449 146.373 147.567 -6.386  -2.804  2.395  H39  A1IHM 94  
A1IHM H41  H23  H 0 1 N N N N N N 178.938 143.319 149.530 -5.641  -2.947  -0.538 H41  A1IHM 95  
A1IHM H3   H24  H 0 1 N N N N N N 183.381 144.584 162.920 2.574   2.637   3.514  H3   A1IHM 96  
A1IHM H16  H27  H 0 1 N N N N N N 182.539 146.809 150.910 -7.305  1.649   -1.076 H16  A1IHM 97  
A1IHM H17  H28  H 0 1 N N N N N N 183.757 147.834 152.837 -7.007  3.823   -2.195 H17  A1IHM 98  
A1IHM H20  H29  H 0 1 N N N N N N 183.227 150.801 154.218 -5.746  5.955   -2.508 H20  A1IHM 99  
A1IHM H19  H30  H 0 1 N N N N N N 182.658 149.682 155.503 -5.930  6.252   -0.763 H19  A1IHM 100 
A1IHM H23  H31  H 0 1 N N N N N N 183.303 150.583 148.881 -9.291  6.826   0.383  H23  A1IHM 101 
A1IHM H25  H32  H 0 1 N N N N N N 181.153 152.389 149.869 -11.309 5.292   0.158  H25  A1IHM 102 
A1IHM H26  H33  H 0 1 N N N N N N 182.396 153.368 152.432 -9.413  2.987   -0.488 H26  A1IHM 103 
A1IHM H4   H34  H 0 1 N N N N N N 181.321 144.949 162.010 0.897   0.811   3.107  H4   A1IHM 104 
A1IHM H5   H35  H 0 1 N N N N N N 181.750 143.661 160.834 0.185   2.440   3.015  H5   A1IHM 105 
A1IHM H38  H36  H 0 1 N N N N N N 177.367 146.885 148.595 -7.008  -0.566  3.222  H38  A1IHM 106 
A1IHM H40  H37  H 0 1 N N N N N N 180.971 144.608 148.311 -7.802  -1.390  0.950  H40  A1IHM 107 
A1IHM H42  H38  H 0 1 N N N N N N 181.862 143.349 150.433 -8.402  -3.675  0.536  H42  A1IHM 108 
A1IHM H6   H39  H 0 1 N N N N N N 181.551 144.118 158.826 -0.933  0.050   1.804  H6   A1IHM 109 
A1IHM H43  H40  H 0 1 N N N N N N 180.032 142.200 152.001 -7.913  -4.652  -1.726 H43  A1IHM 110 
A1IHM H44  H41  H 0 1 N N N N N N 180.014 140.938 150.723 -6.427  -5.369  -1.057 H44  A1IHM 111 
A1IHM H46  H42  H 0 1 N N N N N N 183.635 140.164 152.872 -9.928  -8.146  -0.210 H46  A1IHM 112 
A1IHM H45  H43  H 0 1 N N N N N N 183.190 138.463 152.503 -8.991  -9.287  -1.204 H45  A1IHM 113 
A1IHM H47  H44  H 0 1 N N N N N N 185.558 138.995 151.982 -8.091  -8.022  1.427  H47  A1IHM 114 
A1IHM H48  H45  H 0 1 N N N N N N 185.963 140.439 149.956 -6.703  -10.051 -0.386 H48  A1IHM 115 
A1IHM H49  H46  H 0 1 N N N N N N 183.603 142.051 150.170 -6.022  -7.141  0.242  H49  A1IHM 116 
A1IHM H50  H47  H 0 1 N N N N N N 183.338 141.366 147.768 -4.713  -9.253  -1.528 H50  A1IHM 117 
A1IHM H51  H48  H 0 1 N N N N N N 184.632 143.127 147.464 -4.728  -7.098  -2.688 H51  A1IHM 118 
A1IHM H53  H49  H 0 1 N N N N N N 186.201 141.849 146.247 -2.056  -7.506  -1.274 H53  A1IHM 119 
A1IHM H52  H50  H 0 1 N N N N N N 186.882 141.101 147.731 -2.622  -8.467  -2.661 H52  A1IHM 120 
A1IHM H14  H51  H 0 1 N N N N N N 182.969 146.911 154.468 -3.456  1.964   -2.918 H14  A1IHM 121 
A1IHM H69  H52  H 0 1 N N N N N N 186.174 141.279 152.185 -6.342  -10.185 2.054  H69  A1IHM 122 
A1IHM H57  H53  H 0 1 N N N N N N 185.618 142.452 151.195 -4.958  -9.835  1.202  H57  A1IHM 123 
A1IHM H30  H55  H 0 1 N N N N N N 180.920 154.553 150.693 -12.179 3.103   0.562  H30  A1IHM 124 
A1IHM H31  H56  H 0 1 N N N N N N 183.098 153.910 148.349 -10.777 5.011   3.052  H31  A1IHM 125 
A1IHM H54  H57  H 0 1 N N N N N N 188.166 142.836 146.929 -1.287  -6.610  -3.350 H54  A1IHM 126 
A1IHM H55  H58  H 0 1 N N N N N N 184.826 143.266 149.770 -3.664  -5.995  -0.222 H55  A1IHM 127 
A1IHM H56  H59  H 0 1 N N N N N N 184.247 139.263 148.068 -3.730  -7.777  0.771  H56  A1IHM 128 
A1IHM H59  H60  H 0 1 N N N N N N 184.380 137.443 150.703 -9.624  -9.845  1.626  H59  A1IHM 129 
A1IHM H70  H61  H 0 1 N N N N N N 180.128 137.749 152.139 -9.701  -7.544  -4.193 H70  A1IHM 130 
A1IHM H60  H62  H 0 1 N N N N N N 181.852 141.543 149.002 -5.753  -4.668  1.186  H60  A1IHM 131 
A1IHM H61  H63  H 0 1 N N N N N N 179.242 143.652 151.792 -8.262  -2.092  -1.448 H61  A1IHM 132 
A1IHM H64  H64  H 0 1 N N N N N N 176.662 145.622 150.374 -5.141  -0.341  4.697  H64  A1IHM 133 
A1IHM H71  H65  H 0 1 N N N N N N 181.674 149.223 147.989 -9.288  0.389   2.303  H71  A1IHM 134 
A1IHM H65  H66  H 0 1 N N N N N N 180.253 145.136 153.388 -4.625  -0.230  -2.562 H65  A1IHM 135 
A1IHM H66  H67  H 0 1 N N N N N N 184.031 147.729 157.227 -0.803  0.563   -2.938 H66  A1IHM 136 
A1IHM H13  H68  H 0 1 N N N N N N 179.034 144.039 154.929 -3.171  5.110   2.868  H13  A1IHM 137 
A1IHM H67  H69  H 0 1 N N N N N N 184.189 144.976 158.854 -0.085  -1.295  -0.141 H67  A1IHM 138 
A1IHM H21  H70  H 0 1 N N N N N N 184.917 149.568 155.148 -4.035  7.393   -1.665 H21  A1IHM 139 
A1IHM H29  H71  H 0 1 N N N N N N 178.770 152.969 152.008 -11.109 2.417   -3.540 H29  A1IHM 140 
A1IHM N4   N4   N 0 1 N N N N N N ?       ?       ?       3.225   1.369   1.976  N4   A1IHM 141 
A1IHM C43  C43  C 0 1 N N N N N N ?       ?       ?       2.272   3.591   1.607  C43  A1IHM 142 
A1IHM C41  C41  C 0 1 N N N N N N ?       ?       ?       4.531   1.450   2.299  C41  A1IHM 143 
A1IHM O31  O31  O 0 1 N N N N N N ?       ?       ?       4.921   2.337   3.029  O31  A1IHM 144 
A1IHM C44  C44  C 0 1 N N N N N N ?       ?       ?       5.506   0.438   1.755  C44  A1IHM 145 
A1IHM C42  C42  C 0 1 N N N N N N ?       ?       ?       6.911   0.755   2.271  C42  A1IHM 146 
A1IHM C45  C45  C 0 1 N N N N N N ?       ?       ?       7.901   -0.272  1.718  C45  A1IHM 147 
A1IHM C46  C46  C 0 1 N N N N N N ?       ?       ?       9.306   0.045   2.235  C46  A1IHM 148 
A1IHM C47  C47  C 0 1 N N N N N N ?       ?       ?       10.296  -0.982  1.682  C47  A1IHM 149 
A1IHM C48  C48  C 0 1 N N N N N N ?       ?       ?       11.701  -0.665  2.198  C48  A1IHM 150 
A1IHM C49  C49  C 0 1 N N N N N N ?       ?       ?       12.691  -1.692  1.646  C49  A1IHM 151 
A1IHM C51  C51  C 0 1 N N N N N N ?       ?       ?       14.096  -1.375  2.162  C51  A1IHM 152 
A1IHM C52  C52  C 0 1 N N N N N N ?       ?       ?       15.087  -2.402  1.609  C52  A1IHM 153 
A1IHM C53  C53  C 0 1 N N N N N N ?       ?       ?       16.492  -2.086  2.126  C53  A1IHM 154 
A1IHM C54  C54  C 0 1 N N N N N N ?       ?       ?       17.482  -3.112  1.573  C54  A1IHM 155 
A1IHM C55  C55  C 0 1 N N N N N N ?       ?       ?       18.887  -2.796  2.089  C55  A1IHM 156 
A1IHM C56  C56  C 0 1 N N N N N N ?       ?       ?       19.877  -3.823  1.536  C56  A1IHM 157 
A1IHM C50  C50  C 0 1 N N N N N N ?       ?       ?       21.282  -3.506  2.053  C50  A1IHM 158 
A1IHM C57  C57  C 0 1 N N N N N N ?       ?       ?       22.272  -4.533  1.500  C57  A1IHM 159 
A1IHM C58  C58  C 0 1 N N N N N N ?       ?       ?       23.677  -4.216  2.016  C58  A1IHM 160 
A1IHM C59  C59  C 0 1 N N N N N N ?       ?       ?       24.667  -5.243  1.464  C59  A1IHM 161 
A1IHM C60  C60  C 0 1 N N N N N N ?       ?       ?       3.676   4.121   1.474  C60  A1IHM 162 
A1IHM O32  O32  O 0 1 N N N N N N ?       ?       ?       1.771   3.240   0.315  O32  A1IHM 163 
A1IHM C61  C61  C 0 1 N N N N N N ?       ?       ?       4.203   4.289   0.287  C61  A1IHM 164 
A1IHM C62  C62  C 0 1 N N N N N N ?       ?       ?       5.607   4.819   0.154  C62  A1IHM 165 
A1IHM C63  C63  C 0 1 N N N N N N ?       ?       ?       6.442   3.849   -0.685 C63  A1IHM 166 
A1IHM C64  C64  C 0 1 N N N N N N ?       ?       ?       7.867   4.388   -0.820 C64  A1IHM 167 
A1IHM C65  C65  C 0 1 N N N N N N ?       ?       ?       8.702   3.418   -1.659 C65  A1IHM 168 
A1IHM C66  C66  C 0 1 N N N N N N ?       ?       ?       10.128  3.956   -1.793 C66  A1IHM 169 
A1IHM C67  C67  C 0 1 N N N N N N ?       ?       ?       10.962  2.986   -2.632 C67  A1IHM 170 
A1IHM C68  C68  C 0 1 N N N N N N ?       ?       ?       12.388  3.524   -2.767 C68  A1IHM 171 
A1IHM C69  C69  C 0 1 N N N N N N ?       ?       ?       13.222  2.555   -3.606 C69  A1IHM 172 
A1IHM C70  C70  C 0 1 N N N N N N ?       ?       ?       14.648  3.093   -3.741 C70  A1IHM 173 
A1IHM C71  C71  C 0 1 N N N N N N ?       ?       ?       15.482  2.123   -4.580 C71  A1IHM 174 
A1IHM C72  C72  C 0 1 N N N N N N ?       ?       ?       16.908  2.661   -4.714 C72  A1IHM 175 
A1IHM C73  C73  C 0 1 N N N N N N ?       ?       ?       17.742  1.691   -5.554 C73  A1IHM 176 
A1IHM C74  C74  C 0 1 N N N N N N ?       ?       ?       19.168  2.230   -5.688 C74  A1IHM 177 
A1IHM H1   H138 H 0 1 N N N N N N ?       ?       ?       2.913   0.659   1.393  H1   A1IHM 178 
A1IHM H2   H135 H 0 1 N N N N N N ?       ?       ?       1.634   4.357   2.048  H2   A1IHM 179 
A1IHM H58  H136 H 0 1 N N N N N N ?       ?       ?       5.215   -0.560  2.082  H58  A1IHM 180 
A1IHM H63  H137 H 0 1 N N N N N N ?       ?       ?       5.502   0.479   0.666  H63  A1IHM 181 
A1IHM H72  H72  H 0 1 N N N N N N ?       ?       ?       7.202   1.753   1.944  H72  A1IHM 182 
A1IHM H73  H73  H 0 1 N N N N N N ?       ?       ?       6.915   0.714   3.360  H73  A1IHM 183 
A1IHM H74  H74  H 0 1 N N N N N N ?       ?       ?       7.610   -1.270  2.046  H74  A1IHM 184 
A1IHM H75  H75  H 0 1 N N N N N N ?       ?       ?       7.897   -0.231  0.629  H75  A1IHM 185 
A1IHM H76  H76  H 0 1 N N N N N N ?       ?       ?       9.597   1.043   1.907  H76  A1IHM 186 
A1IHM H77  H77  H 0 1 N N N N N N ?       ?       ?       9.311   0.004   3.324  H77  A1IHM 187 
A1IHM H78  H78  H 0 1 N N N N N N ?       ?       ?       10.005  -1.980  2.010  H78  A1IHM 188 
A1IHM H79  H79  H 0 1 N N N N N N ?       ?       ?       10.292  -0.942  0.593  H79  A1IHM 189 
A1IHM H80  H80  H 0 1 N N N N N N ?       ?       ?       11.992  0.333   1.871  H80  A1IHM 190 
A1IHM H81  H81  H 0 1 N N N N N N ?       ?       ?       11.706  -0.706  3.288  H81  A1IHM 191 
A1IHM H82  H82  H 0 1 N N N N N N ?       ?       ?       12.401  -2.690  1.973  H82  A1IHM 192 
A1IHM H83  H83  H 0 1 N N N N N N ?       ?       ?       12.687  -1.652  0.556  H83  A1IHM 193 
A1IHM H84  H84  H 0 1 N N N N N N ?       ?       ?       14.387  -0.377  1.834  H84  A1IHM 194 
A1IHM H85  H85  H 0 1 N N N N N N ?       ?       ?       14.101  -1.416  3.251  H85  A1IHM 195 
A1IHM H86  H86  H 0 1 N N N N N N ?       ?       ?       14.796  -3.401  1.937  H86  A1IHM 196 
A1IHM H87  H87  H 0 1 N N N N N N ?       ?       ?       15.082  -2.362  0.520  H87  A1IHM 197 
A1IHM H88  H88  H 0 1 N N N N N N ?       ?       ?       16.782  -1.087  1.798  H88  A1IHM 198 
A1IHM H89  H89  H 0 1 N N N N N N ?       ?       ?       16.496  -2.126  3.215  H89  A1IHM 199 
A1IHM H90  H90  H 0 1 N N N N N N ?       ?       ?       17.191  -4.111  1.900  H90  A1IHM 200 
A1IHM H91  H91  H 0 1 N N N N N N ?       ?       ?       17.477  -3.072  0.484  H91  A1IHM 201 
A1IHM H92  H92  H 0 1 N N N N N N ?       ?       ?       19.178  -1.798  1.762  H92  A1IHM 202 
A1IHM H93  H93  H 0 1 N N N N N N ?       ?       ?       18.891  -2.836  3.178  H93  A1IHM 203 
A1IHM H94  H94  H 0 1 N N N N N N ?       ?       ?       19.586  -4.821  1.864  H94  A1IHM 204 
A1IHM H95  H95  H 0 1 N N N N N N ?       ?       ?       19.872  -3.782  0.447  H95  A1IHM 205 
A1IHM H96  H96  H 0 1 N N N N N N ?       ?       ?       21.573  -2.508  1.725  H96  A1IHM 206 
A1IHM H97  H97  H 0 1 N N N N N N ?       ?       ?       21.286  -3.546  3.142  H97  A1IHM 207 
A1IHM H98  H98  H 0 1 N N N N N N ?       ?       ?       21.981  -5.531  1.828  H98  A1IHM 208 
A1IHM H99  H99  H 0 1 N N N N N N ?       ?       ?       22.268  -4.492  0.411  H99  A1IHM 209 
A1IHM H100 H100 H 0 0 N N N N N N ?       ?       ?       23.968  -3.218  1.689  H100 A1IHM 210 
A1IHM H101 H101 H 0 0 N N N N N N ?       ?       ?       23.681  -4.256  3.106  H101 A1IHM 211 
A1IHM H102 H102 H 0 0 N N N N N N ?       ?       ?       24.376  -6.241  1.791  H102 A1IHM 212 
A1IHM H103 H103 H 0 0 N N N N N N ?       ?       ?       24.663  -5.202  0.375  H103 A1IHM 213 
A1IHM H104 H104 H 0 0 N N N N N N ?       ?       ?       25.668  -5.017  1.832  H104 A1IHM 214 
A1IHM H105 H105 H 0 0 N N N N N N ?       ?       ?       4.248   4.362   2.358  H105 A1IHM 215 
A1IHM H106 H106 H 0 0 N N N N N N ?       ?       ?       2.290   2.561   -0.137 H106 A1IHM 216 
A1IHM H107 H107 H 0 0 N N N N N N ?       ?       ?       3.631   4.048   -0.597 H107 A1IHM 217 
A1IHM H108 H108 H 0 0 N N N N N N ?       ?       ?       5.583   5.794   -0.334 H108 A1IHM 218 
A1IHM H109 H109 H 0 0 N N N N N N ?       ?       ?       6.053   4.919   1.144  H109 A1IHM 219 
A1IHM H110 H110 H 0 0 N N N N N N ?       ?       ?       6.466   2.875   -0.197 H110 A1IHM 220 
A1IHM H111 H111 H 0 0 N N N N N N ?       ?       ?       5.996   3.749   -1.675 H111 A1IHM 221 
A1IHM H113 H113 H 0 0 N N N N N N ?       ?       ?       7.843   5.362   -1.308 H113 A1IHM 222 
A1IHM H112 H112 H 0 0 N N N N N N ?       ?       ?       8.313   4.488   0.170  H112 A1IHM 223 
A1IHM H114 H114 H 0 0 N N N N N N ?       ?       ?       8.726   2.443   -1.171 H114 A1IHM 224 
A1IHM H115 H115 H 0 0 N N N N N N ?       ?       ?       8.256   3.318   -2.648 H115 A1IHM 225 
A1IHM H116 H116 H 0 0 N N N N N N ?       ?       ?       10.104  4.931   -2.281 H116 A1IHM 226 
A1IHM H117 H117 H 0 0 N N N N N N ?       ?       ?       10.573  4.056   -0.804 H117 A1IHM 227 
A1IHM H118 H118 H 0 0 N N N N N N ?       ?       ?       10.986  2.012   -2.145 H118 A1IHM 228 
A1IHM H121 H121 H 0 0 N N N N N N ?       ?       ?       10.516  2.886   -3.622 H121 A1IHM 229 
A1IHM H120 H120 H 0 0 N N N N N N ?       ?       ?       12.364  4.499   -3.255 H120 A1IHM 230 
A1IHM H119 H119 H 0 0 N N N N N N ?       ?       ?       12.833  3.625   -1.777 H119 A1IHM 231 
A1IHM H123 H123 H 0 0 N N N N N N ?       ?       ?       13.246  1.580   -3.118 H123 A1IHM 232 
A1IHM H122 H122 H 0 0 N N N N N N ?       ?       ?       12.776  2.454   -4.596 H122 A1IHM 233 
A1IHM H124 H124 H 0 0 N N N N N N ?       ?       ?       14.624  4.067   -4.229 H124 A1IHM 234 
A1IHM H125 H125 H 0 0 N N N N N N ?       ?       ?       15.093  3.193   -2.751 H125 A1IHM 235 
A1IHM H127 H127 H 0 0 N N N N N N ?       ?       ?       15.506  1.148   -4.092 H127 A1IHM 236 
A1IHM H126 H126 H 0 0 N N N N N N ?       ?       ?       15.036  2.023   -5.570 H126 A1IHM 237 
A1IHM H128 H128 H 0 0 N N N N N N ?       ?       ?       16.884  3.636   -5.202 H128 A1IHM 238 
A1IHM H129 H129 H 0 0 N N N N N N ?       ?       ?       17.353  2.761   -3.725 H129 A1IHM 239 
A1IHM H130 H130 H 0 0 N N N N N N ?       ?       ?       17.766  0.717   -5.066 H130 A1IHM 240 
A1IHM H131 H131 H 0 0 N N N N N N ?       ?       ?       17.297  1.591   -6.543 H131 A1IHM 241 
A1IHM H132 H132 H 0 0 N N N N N N ?       ?       ?       19.762  1.539   -6.286 H132 A1IHM 242 
A1IHM H134 H134 H 0 0 N N N N N N ?       ?       ?       19.144  3.204   -6.176 H134 A1IHM 243 
A1IHM H133 H133 H 0 0 N N N N N N ?       ?       ?       19.614  2.330   -4.699 H133 A1IHM 244 
# 
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 
A1IHM C38 O17  SING N N 1   
A1IHM C38 C37  SING N N 2   
A1IHM N3  C26  SING N N 3   
A1IHM O19 C36  SING N N 4   
A1IHM C37 C36  SING N N 5   
A1IHM C37 O18  SING N N 6   
A1IHM O12 C21  DOUB N N 7   
A1IHM C26 C27  SING N N 8   
A1IHM C26 C25  SING N N 9   
A1IHM O26 C40  DOUB N N 10  
A1IHM C36 C35  SING N N 11  
A1IHM O11 C17  SING N N 12  
A1IHM O27 C40  SING N N 13  
A1IHM O23 C29  SING N N 14  
A1IHM C40 C23  SING N N 15  
A1IHM C27 O14  SING N N 16  
A1IHM C27 C28  SING N N 17  
A1IHM C21 C22  SING N N 18  
A1IHM C21 N1   SING N N 19  
A1IHM C25 O25  SING N N 20  
A1IHM C25 C24  SING N N 21  
A1IHM C17 C16  SING N N 22  
A1IHM C17 C18  SING N N 23  
A1IHM O14 C23  SING N N 24  
A1IHM C35 O16  SING N N 25  
A1IHM C35 C34  SING N N 26  
A1IHM C16 N1   SING N N 27  
A1IHM C16 C15  SING N N 28  
A1IHM O16 C31  SING N N 29  
A1IHM C28 C29  SING N N 30  
A1IHM C28 O24  SING N N 31  
A1IHM C23 C24  SING N N 32  
A1IHM C23 O13  SING N N 33  
A1IHM C29 C30  SING N N 34  
A1IHM O22 C39  DOUB N N 35  
A1IHM O20 C33  SING N N 36  
A1IHM O10 C18  SING N N 37  
A1IHM C18 C19  SING N N 38  
A1IHM C34 C33  SING N N 39  
A1IHM C34 N2   SING N N 40  
A1IHM C15 O7   SING N N 41  
A1IHM C15 O8   SING N N 42  
A1IHM C30 O15  SING N N 43  
A1IHM C31 C39  SING N N 44  
A1IHM C31 O15  SING N N 45  
A1IHM C31 C32  SING N N 46  
A1IHM C39 O21  SING N N 47  
A1IHM C33 C32  SING N N 48  
A1IHM O13 C11  SING N N 49  
A1IHM O7  C12  SING N N 50  
A1IHM O9  C20  SING N N 51  
A1IHM C11 C12  SING N N 52  
A1IHM C11 C10  SING N N 53  
A1IHM C19 O8   SING N N 54  
A1IHM C19 C20  SING N N 55  
A1IHM C12 C13  SING N N 56  
A1IHM O28 C10  SING N N 57  
A1IHM C10 C9   SING N N 58  
A1IHM C13 O5   SING N N 59  
A1IHM C13 C14  SING N N 60  
A1IHM O5  C9   SING N N 61  
A1IHM C9  O4   SING N N 62  
A1IHM C14 O6   SING N N 63  
A1IHM O4  C6   SING N N 64  
A1IHM O3  C8   SING N N 65  
A1IHM C6  C7   SING N N 66  
A1IHM C6  C5   SING N N 67  
A1IHM C8  C7   SING N N 68  
A1IHM O29 C5   SING N N 69  
A1IHM C7  O2   SING N N 70  
A1IHM C5  C4   SING N N 71  
A1IHM C4  O30  SING N N 72  
A1IHM C4  C3   SING N N 73  
A1IHM O2  C3   SING N N 74  
A1IHM C3  O1   SING N N 75  
A1IHM O1  C2   SING N N 76  
A1IHM C2  C1   SING N N 77  
A1IHM N1  H32  SING N N 78  
A1IHM N3  H68  SING N N 79  
A1IHM N3  H62  SING N N 80  
A1IHM C4  H7   SING N N 81  
A1IHM C5  H8   SING N N 82  
A1IHM C6  H9   SING N N 83  
A1IHM C7  H10  SING N N 84  
A1IHM C8  H11  SING N N 85  
A1IHM C8  H12  SING N N 86  
A1IHM C10 H15  SING N N 87  
A1IHM C13 H18  SING N N 88  
A1IHM C15 H22  SING N N 89  
A1IHM C17 H24  SING N N 90  
A1IHM C20 H28  SING N N 91  
A1IHM C20 H27  SING N N 92  
A1IHM C22 H35  SING N N 93  
A1IHM C22 H33  SING N N 94  
A1IHM C22 H34  SING N N 95  
A1IHM C24 H36  SING N N 96  
A1IHM C24 H37  SING N N 97  
A1IHM C26 H39  SING N N 98  
A1IHM C28 H41  SING N N 99  
A1IHM C1  H3   SING N N 100 
A1IHM C11 H16  SING N N 101 
A1IHM C12 H17  SING N N 102 
A1IHM C14 H20  SING N N 103 
A1IHM C14 H19  SING N N 104 
A1IHM C16 H23  SING N N 105 
A1IHM C18 H25  SING N N 106 
A1IHM C19 H26  SING N N 107 
A1IHM C2  H4   SING N N 108 
A1IHM C2  H5   SING N N 109 
A1IHM C25 H38  SING N N 110 
A1IHM C27 H40  SING N N 111 
A1IHM C29 H42  SING N N 112 
A1IHM C3  H6   SING N N 113 
A1IHM C30 H43  SING N N 114 
A1IHM C30 H44  SING N N 115 
A1IHM C32 H46  SING N N 116 
A1IHM C32 H45  SING N N 117 
A1IHM C33 H47  SING N N 118 
A1IHM C34 H48  SING N N 119 
A1IHM C35 H49  SING N N 120 
A1IHM C36 H50  SING N N 121 
A1IHM C37 H51  SING N N 122 
A1IHM C38 H53  SING N N 123 
A1IHM C38 H52  SING N N 124 
A1IHM C9  H14  SING N N 125 
A1IHM N2  H69  SING N N 126 
A1IHM N2  H57  SING N N 127 
A1IHM O10 H30  SING N N 128 
A1IHM O11 H31  SING N N 129 
A1IHM O17 H54  SING N N 130 
A1IHM O18 H55  SING N N 131 
A1IHM O19 H56  SING N N 132 
A1IHM O20 H59  SING N N 133 
A1IHM O21 H70  SING N N 134 
A1IHM O23 H60  SING N N 135 
A1IHM O24 H61  SING N N 136 
A1IHM O25 H64  SING N N 137 
A1IHM O27 H71  SING N N 138 
A1IHM O28 H65  SING N N 139 
A1IHM O29 H66  SING N N 140 
A1IHM O3  H13  SING N N 141 
A1IHM O30 H67  SING N N 142 
A1IHM O6  H21  SING N N 143 
A1IHM O9  H29  SING N N 144 
A1IHM C1  N4   SING N N 145 
A1IHM C1  C43  SING N N 146 
A1IHM N4  C41  SING N N 147 
A1IHM C41 O31  DOUB N N 148 
A1IHM C41 C44  SING N N 149 
A1IHM C44 C42  SING N N 150 
A1IHM C42 C45  SING N N 151 
A1IHM C45 C46  SING N N 152 
A1IHM C46 C47  SING N N 153 
A1IHM C47 C48  SING N N 154 
A1IHM C48 C49  SING N N 155 
A1IHM C49 C51  SING N N 156 
A1IHM C51 C52  SING N N 157 
A1IHM C52 C53  SING N N 158 
A1IHM C53 C54  SING N N 159 
A1IHM C54 C55  SING N N 160 
A1IHM C55 C56  SING N N 161 
A1IHM C56 C50  SING N N 162 
A1IHM C50 C57  SING N N 163 
A1IHM C57 C58  SING N N 164 
A1IHM C58 C59  SING N N 165 
A1IHM C43 C60  SING N N 166 
A1IHM C43 O32  SING N N 167 
A1IHM C60 C61  DOUB N N 168 
A1IHM C61 C62  SING N N 169 
A1IHM C62 C63  SING N N 170 
A1IHM C63 C64  SING N N 171 
A1IHM C64 C65  SING N N 172 
A1IHM C65 C66  SING N N 173 
A1IHM C66 C67  SING N N 174 
A1IHM C67 C68  SING N N 175 
A1IHM C68 C69  SING N N 176 
A1IHM C69 C70  SING N N 177 
A1IHM C70 C71  SING N N 178 
A1IHM C71 C72  SING N N 179 
A1IHM C72 C73  SING N N 180 
A1IHM C73 C74  SING N N 181 
A1IHM N4  H1   SING N N 182 
A1IHM C43 H2   SING N N 183 
A1IHM C44 H58  SING N N 184 
A1IHM C44 H63  SING N N 185 
A1IHM C42 H72  SING N N 186 
A1IHM C42 H73  SING N N 187 
A1IHM C45 H74  SING N N 188 
A1IHM C45 H75  SING N N 189 
A1IHM C46 H76  SING N N 190 
A1IHM C46 H77  SING N N 191 
A1IHM C47 H78  SING N N 192 
A1IHM C47 H79  SING N N 193 
A1IHM C48 H80  SING N N 194 
A1IHM C48 H81  SING N N 195 
A1IHM C49 H82  SING N N 196 
A1IHM C49 H83  SING N N 197 
A1IHM C51 H84  SING N N 198 
A1IHM C51 H85  SING N N 199 
A1IHM C52 H86  SING N N 200 
A1IHM C52 H87  SING N N 201 
A1IHM C53 H88  SING N N 202 
A1IHM C53 H89  SING N N 203 
A1IHM C54 H90  SING N N 204 
A1IHM C54 H91  SING N N 205 
A1IHM C55 H92  SING N N 206 
A1IHM C55 H93  SING N N 207 
A1IHM C56 H94  SING N N 208 
A1IHM C56 H95  SING N N 209 
A1IHM C50 H96  SING N N 210 
A1IHM C50 H97  SING N N 211 
A1IHM C57 H98  SING N N 212 
A1IHM C57 H99  SING N N 213 
A1IHM C58 H100 SING N N 214 
A1IHM C58 H101 SING N N 215 
A1IHM C59 H102 SING N N 216 
A1IHM C59 H103 SING N N 217 
A1IHM C59 H104 SING N N 218 
A1IHM C60 H105 SING N N 219 
A1IHM O32 H106 SING N N 220 
A1IHM C61 H107 SING N N 221 
A1IHM C62 H108 SING N N 222 
A1IHM C62 H109 SING N N 223 
A1IHM C63 H110 SING N N 224 
A1IHM C63 H111 SING N N 225 
A1IHM C64 H113 SING N N 226 
A1IHM C64 H112 SING N N 227 
A1IHM C65 H114 SING N N 228 
A1IHM C65 H115 SING N N 229 
A1IHM C66 H116 SING N N 230 
A1IHM C66 H117 SING N N 231 
A1IHM C67 H118 SING N N 232 
A1IHM C67 H121 SING N N 233 
A1IHM C68 H120 SING N N 234 
A1IHM C68 H119 SING N N 235 
A1IHM C69 H123 SING N N 236 
A1IHM C69 H122 SING N N 237 
A1IHM C70 H124 SING N N 238 
A1IHM C70 H125 SING N N 239 
A1IHM C71 H127 SING N N 240 
A1IHM C71 H126 SING N N 241 
A1IHM C72 H128 SING N N 242 
A1IHM C72 H129 SING N N 243 
A1IHM C73 H130 SING N N 244 
A1IHM C73 H131 SING N N 245 
A1IHM C74 H132 SING N N 246 
A1IHM C74 H134 SING N N 247 
A1IHM C74 H133 SING N N 248 
# 
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 
A1IHM InChI            InChI                1.06  "InChI=1S/C74H134N4O32/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-52(89)78-43(44(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-101-69-61(95)60(94)63(50(38-81)104-69)106-70-62(96)67(64(51(39-82)105-70)107-68-55(77-42(3)83)59(93)58(92)49(37-80)103-68)110-74(72(99)100)35-46(86)54(76)66(109-74)57(91)48(88)41-102-73(71(97)98)34-45(85)53(75)65(108-73)56(90)47(87)36-79/h30,32,43-51,53-70,79-82,84-88,90-96H,4-29,31,33-41,75-76H2,1-3H3,(H,77,83)(H,78,89)(H,97,98)(H,99,100)/t43?,44?,45-,46+,47+,48-,49-,50-,51+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66-,67-,68-,69+,70+,73-,74+/m1/s1" 
A1IHM InChIKey         InChI                1.06  FFILOTSTFMXQJC-UFEOOZISSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            
A1IHM SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=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]3NC(C)=O)[C@H](O[C@@]4(C[C@H](O)[C@H](N)[C@@H](O4)[C@H](O)[C@H](O)CO[C@@]5(C[C@@H](O)[C@H](N)[C@H](O5)[C@H](O)[C@@H](O)CO)C(O)=O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC"                                                                                                                                                                                                                                                                                                               
A1IHM SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)NC(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O[C]4(C[CH](O)[CH](N)[CH](O4)[CH](O)[CH](O)CO[C]5(C[CH](O)[CH](N)[CH](O5)[CH](O)[CH](O)CO)C(O)=O)C(O)=O)[CH]2O)[CH](O)[CH]1O)C(O)C=CCCCCCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                                   
A1IHM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=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)NC(=O)C)O[C@@]4(C[C@@H]([C@@H]([C@@H](O4)[C@@H]([C@@H](CO[C@@]5(C[C@H]([C@@H]([C@H](O5)[C@@H]([C@H](CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O"                                                                                                                                                                                                                                                                                                   
A1IHM SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC4(CC(C(C(O4)C(C(COC5(CC(C(C(O5)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O"                                                                                                                                                                                                                                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IHM 
_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~{R},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R})-3-[(2~{R},3~{S},4~{S},6~{S})-6-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-3-azanyl-6-carboxy-4-oxidanyl-oxan-2-yl]-2,3-bis(oxidanyl)propoxy]-5-azanyl-4-oxidanyl-6-[(1~{R},2~{S})-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 
A1IHM "Create component" 2024-07-09 PDBE 
A1IHM "Initial release"  2025-05-21 RCSB 
# 
