data_A1IWM
# 
_chem_comp.id                                    A1IWM 
_chem_comp.name                                  "Salmochelin S4" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H47 N3 O25" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-18 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        993.828 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9HQ1 
_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 
A1IWM C01  C1  C 0 1 N N N N N N 22.157 38.974 31.013 5.782  -0.160 0.780  C01  A1IWM 1   
A1IWM C02  C2  C 0 1 N N S N N N 21.863 39.078 29.408 5.246  1.245  1.066  C02  A1IWM 2   
A1IWM C03  C3  C 0 1 N N N N N N 23.166 39.330 28.637 5.156  2.020  -0.223 C03  A1IWM 3   
A1IWM C06  C4  C 0 1 N N N N N N 24.462 38.639 26.690 3.962  3.246  -1.882 C06  A1IWM 4   
A1IWM C07  C5  C 0 1 N N S N N N 25.558 37.543 26.994 3.127  2.485  -2.915 C07  A1IWM 5   
A1IWM C08  C6  C 0 1 N N N N N N 26.076 37.895 28.433 3.818  1.192  -3.265 C08  A1IWM 6   
A1IWM C11  C7  C 0 1 N N N N N N 26.362 37.241 30.776 3.927  -1.184 -3.402 C11  A1IWM 7   
A1IWM C12  C8  C 0 1 N N S N N N 25.308 37.092 31.913 4.219  -1.998 -2.140 C12  A1IWM 8   
A1IWM C13  C9  C 0 1 N N N N N N 24.309 38.274 31.797 5.173  -1.233 -1.259 C13  A1IWM 9   
A1IWM C17  C10 C 0 1 N N N N N N 24.127 35.074 33.080 2.915  -3.189 -0.461 C17  A1IWM 10  
A1IWM C19  C11 C 0 1 Y N N N N N 23.208 33.806 32.985 1.647  -3.457 0.244  C19  A1IWM 11  
A1IWM C20  C12 C 0 1 Y N N N N N 22.608 33.431 31.723 1.622  -4.327 1.340  C20  A1IWM 12  
A1IWM C21  C13 C 0 1 Y N N N N N 21.760 32.309 31.650 0.419  -4.571 1.998  C21  A1IWM 13  
A1IWM C22  C14 C 0 1 Y N N N N N 21.466 31.546 32.782 -0.743 -3.955 1.567  C22  A1IWM 14  
A1IWM C23  C15 C 0 1 Y N N N N N 21.986 31.876 34.015 -0.717 -3.093 0.482  C23  A1IWM 15  
A1IWM C24  C16 C 0 1 Y N N N N N 22.863 33.012 34.093 0.466  -2.837 -0.176 C24  A1IWM 16  
A1IWM C25  C17 C 0 1 N N S N N N 21.725 31.068 35.300 -1.989 -2.429 0.022  C25  A1IWM 17  
A1IWM C26  C18 C 0 1 N N S N N N 22.119 29.498 35.604 -2.614 -3.250 -1.109 C26  A1IWM 18  
A1IWM C27  C19 C 0 1 N N R N N N 22.422 29.149 37.085 -3.937 -2.601 -1.529 C27  A1IWM 19  
A1IWM C28  C20 C 0 1 N N S N N N 22.970 30.354 37.912 -4.855 -2.501 -0.307 C28  A1IWM 20  
A1IWM C29  C21 C 0 1 N N R N N N 22.046 31.537 37.601 -4.143 -1.709 0.793  C29  A1IWM 21  
A1IWM C31  C22 C 0 1 N N N N N N 22.072 32.637 38.716 -5.030 -1.655 2.038  C31  A1IWM 22  
A1IWM C39  C23 C 0 1 N N N N N N 25.739 35.032 26.395 1.684  1.371  -1.299 C39  A1IWM 23  
A1IWM C41  C24 C 0 1 Y N N N N N 25.226 33.596 26.570 0.363  1.154  -0.679 C41  A1IWM 24  
A1IWM C42  C25 C 0 1 Y N N N N N 24.158 33.293 27.464 0.248  0.370  0.475  C42  A1IWM 25  
A1IWM C43  C26 C 0 1 Y N N N N N 23.710 31.966 27.677 -1.004 0.172  1.051  C43  A1IWM 26  
A1IWM C44  C27 C 0 1 Y N N N N N 24.342 30.925 26.997 -2.126 0.749  0.483  C44  A1IWM 27  
A1IWM C45  C28 C 0 1 Y N N N N N 25.403 31.174 26.144 -2.012 1.525  -0.659 C45  A1IWM 28  
A1IWM C46  C29 C 0 1 Y N N N N N 25.814 32.506 25.953 -0.780 1.734  -1.238 C46  A1IWM 29  
A1IWM C47  C30 C 0 1 N N S N N N 26.072 30.068 25.337 -3.242 2.148  -1.268 C47  A1IWM 30  
A1IWM C48  C31 C 0 1 N N R N N N 26.711 29.100 26.347 -3.928 1.132  -2.185 C48  A1IWM 31  
A1IWM C49  C32 C 0 1 N N R N N N 27.512 28.017 25.522 -5.209 1.751  -2.753 C49  A1IWM 32  
A1IWM C50  C33 C 0 1 N N R N N N 26.799 27.503 24.194 -6.109 2.188  -1.593 C50  A1IWM 33  
A1IWM C51  C34 C 0 1 N N R N N N 25.896 28.585 23.495 -5.338 3.164  -0.700 C51  A1IWM 34  
A1IWM C53  C35 C 0 1 N N N N N N 24.855 27.949 22.464 -6.210 3.559  0.494  C53  A1IWM 35  
A1IWM C61  C36 C 0 1 N N N N N N 20.251 37.794 27.855 3.363  2.223  2.263  C61  A1IWM 36  
A1IWM C63  C37 C 0 1 Y N N N N N 19.688 36.496 27.269 2.064  2.101  2.952  C63  A1IWM 37  
A1IWM C64  C38 C 0 1 Y N N N N N 20.087 35.233 27.814 1.059  3.049  2.731  C64  A1IWM 38  
A1IWM C65  C39 C 0 1 Y N N N N N 19.581 34.020 27.256 -0.163 2.924  3.385  C65  A1IWM 39  
A1IWM C66  C40 C 0 1 Y N N N N N 18.699 34.049 26.163 -0.379 1.864  4.250  C66  A1IWM 40  
A1IWM C67  C41 C 0 1 Y N N N N N 18.327 35.283 25.625 0.616  0.925  4.468  C67  A1IWM 41  
A1IWM C68  C42 C 0 1 Y N N N N N 18.818 36.467 26.170 1.829  1.033  3.824  C68  A1IWM 42  
A1IWM N16  N1  N 0 1 N N N N N N 24.478 35.844 31.903 2.969  -2.237 -1.413 N16  A1IWM 43  
A1IWM N38  N2  N 0 1 N N N N N N 25.120 36.149 27.001 1.804  2.197  -2.358 N38  A1IWM 44  
A1IWM N60  N3  N 0 1 N N N N N N 21.276 37.808 28.846 3.916  1.146  1.670  N60  A1IWM 45  
A1IWM O04  O1  O 0 1 N N N N N N 23.925 40.194 28.861 6.148  2.203  -0.889 O04  A1IWM 46  
A1IWM O05  O2  O 0 1 N N N N N N 23.402 38.406 27.587 3.974  2.507  -0.632 O05  A1IWM 47  
A1IWM O09  O3  O 0 1 N N N N N N 26.628 38.901 28.721 4.927  1.210  -3.743 O09  A1IWM 48  
A1IWM O10  O4  O 0 1 N N N N N N 25.877 36.974 29.474 3.201  0.021  -3.044 O10  A1IWM 49  
A1IWM O14  O5  O 0 1 N N N N N N 24.560 39.385 32.046 6.264  -0.923 -1.677 O14  A1IWM 50  
A1IWM O15  O6  O 0 1 N N N N N N 23.027 37.885 31.354 4.812  -0.896 -0.011 O15  A1IWM 51  
A1IWM O18  O7  O 0 1 N N N N N N 24.542 35.467 34.130 3.912  -3.828 -0.182 O18  A1IWM 52  
A1IWM O30  O8  O 0 1 N N N N N N 22.324 31.911 36.268 -2.907 -2.349 1.115  O30  A1IWM 53  
A1IWM O32  O9  O 0 1 N N N N N N 20.776 33.144 38.901 -4.392 -0.864 3.043  O32  A1IWM 54  
A1IWM O33  O10 O 0 1 N N N N N N 22.891 30.034 39.272 -6.064 -1.833 -0.672 O33  A1IWM 55  
A1IWM O34  O11 O 0 1 N N N N N N 23.385 28.147 37.067 -4.562 -3.400 -2.535 O34  A1IWM 56  
A1IWM O35  O12 O 0 1 N N N N N N 23.322 29.205 34.909 -2.858 -4.582 -0.653 O35  A1IWM 57  
A1IWM O36  O13 O 0 1 N N N N N N 21.219 31.973 30.459 0.386  -5.416 3.063  O36  A1IWM 58  
A1IWM O37  O14 O 0 1 N N N N N N 22.860 34.122 30.612 2.763  -4.930 1.760  O37  A1IWM 59  
A1IWM O40  O15 O 0 1 N N N N N N 26.742 35.236 25.759 2.664  0.806  -0.855 O40  A1IWM 60  
A1IWM O52  O16 O 0 1 N N N N N N 25.287 29.340 24.460 -4.144 2.536  -0.230 O52  A1IWM 61  
A1IWM O54  O17 O 0 1 N N N N N N 24.010 28.958 21.945 -5.534 4.551  1.270  O54  A1IWM 62  
A1IWM O55  O18 O 0 1 N N N N N N 26.030 26.395 24.563 -6.495 1.044  -0.831 O55  A1IWM 63  
A1IWM O56  O19 O 0 1 N N N N N N 27.760 26.949 26.378 -5.893 0.785  -3.553 O56  A1IWM 64  
A1IWM O57  O20 O 0 1 N N N N N N 27.584 29.745 27.220 -3.048 0.784  -3.256 O57  A1IWM 65  
A1IWM O58  O21 O 0 1 N N N N N N 22.666 31.743 28.535 -1.124 -0.589 2.172  O58  A1IWM 66  
A1IWM O59  O22 O 0 1 N N N N N N 23.575 34.319 28.103 1.351  -0.195 1.029  O59  A1IWM 67  
A1IWM O62  O23 O 0 1 N N N N N N 19.861 38.865 27.474 3.936  3.295  2.231  O62  A1IWM 68  
A1IWM O69  O24 O 0 1 N N N N N N 19.985 32.858 27.828 -1.144 3.842  3.176  O69  A1IWM 69  
A1IWM O70  O25 O 0 1 N N N N N N 20.922 35.169 28.881 1.275  4.087  1.883  O70  A1IWM 70  
A1IWM H011 H1  H 0 0 N N N N N N 22.624 39.913 31.345 6.719  -0.086 0.228  H011 A1IWM 71  
A1IWM H012 H2  H 0 0 N N N N N N 21.200 38.835 31.536 5.955  -0.682 1.721  H012 A1IWM 72  
A1IWM H021 H3  H 0 0 N N N N N N 21.170 39.915 29.239 5.920  1.758  1.752  H021 A1IWM 73  
A1IWM H062 H4  H 0 0 N N N N N N 24.109 38.545 25.652 4.982  3.356  -2.249 H062 A1IWM 74  
A1IWM H061 H5  H 0 0 N N N N N N 24.878 39.645 26.847 3.526  4.231  -1.718 H061 A1IWM 75  
A1IWM H071 H6  H 0 0 N N N N N N 26.387 37.673 26.282 3.019  3.094  -3.813 H071 A1IWM 76  
A1IWM H112 H7  H 0 0 N N N N N N 27.188 36.544 30.982 4.865  -0.913 -3.885 H112 A1IWM 77  
A1IWM H111 H8  H 0 0 N N N N N N 26.740 38.274 30.794 3.325  -1.781 -4.088 H111 A1IWM 78  
A1IWM H121 H9  H 0 0 N N N N N N 25.828 37.170 32.879 4.666  -2.952 -2.418 H121 A1IWM 79  
A1IWM H221 H10 H 0 0 N N N N N N 20.821 30.684 32.690 -1.674 -4.146 2.079  H221 A1IWM 80  
A1IWM H241 H11 H 0 0 N N N N N N 23.280 33.270 35.055 0.481  -2.162 -1.018 H241 A1IWM 81  
A1IWM H251 H12 H 0 0 N N N N N N 20.638 31.116 35.462 -1.765 -1.425 -0.338 H251 A1IWM 82  
A1IWM H261 H13 H 0 0 N N N N N N 21.293 28.865 35.246 -1.934 -3.275 -1.960 H261 A1IWM 83  
A1IWM H271 H14 H 0 0 N N N N N N 21.495 28.793 37.559 -3.744 -1.603 -1.923 H271 A1IWM 84  
A1IWM H281 H15 H 0 0 N N N N N N 23.999 30.584 37.598 -5.087 -3.501 0.057  H281 A1IWM 85  
A1IWM H291 H16 H 0 0 N N N N N N 21.024 31.130 37.617 -3.947 -0.695 0.442  H291 A1IWM 86  
A1IWM H312 H17 H 0 0 N N N N N N 22.432 32.197 39.658 -5.991 -1.210 1.781  H312 A1IWM 87  
A1IWM H311 H18 H 0 0 N N N N N N 22.745 33.452 38.412 -5.187 -2.665 2.416  H311 A1IWM 88  
A1IWM H441 H19 H 0 0 N N N N N N 23.999 29.911 27.138 -3.096 0.594  0.932  H441 A1IWM 89  
A1IWM H461 H20 H 0 0 N N N N N N 26.641 32.689 25.282 -0.697 2.344  -2.126 H461 A1IWM 90  
A1IWM H471 H21 H 0 0 N N N N N N 26.895 30.532 24.775 -2.956 3.025  -1.848 H471 A1IWM 91  
A1IWM H481 H22 H 0 0 N N N N N N 25.911 28.588 26.902 -4.178 0.237  -1.615 H481 A1IWM 92  
A1IWM H491 H23 H 0 0 N N N N N N 28.464 28.477 25.220 -4.955 2.617  -3.364 H491 A1IWM 93  
A1IWM H501 H24 H 0 0 N N N N N N 27.585 27.205 23.484 -6.998 2.680  -1.988 H501 A1IWM 94  
A1IWM H511 H25 H 0 0 N N N N N N 26.569 29.224 22.904 -5.080 4.055  -1.272 H511 A1IWM 95  
A1IWM H531 H26 H 0 0 N N N N N N 25.404 27.474 21.638 -7.157 3.962  0.135  H531 A1IWM 96  
A1IWM H532 H27 H 0 0 N N N N N N 24.245 27.194 22.981 -6.400 2.682  1.112  H532 A1IWM 97  
A1IWM H661 H28 H 0 0 N N N N N N 18.314 33.131 25.745 -1.328 1.769  4.756  H661 A1IWM 98  
A1IWM H671 H29 H 0 0 N N N N N N 17.654 35.319 24.781 0.439  0.102  5.144  H671 A1IWM 99  
A1IWM H681 H30 H 0 0 N N N N N N 18.515 37.404 25.726 2.599  0.296  3.995  H681 A1IWM 100 
A1IWM H161 H31 H 0 0 N N N N N N 24.142 35.519 31.019 2.181  -1.710 -1.618 H161 A1IWM 101 
A1IWM H381 H32 H 0 0 N N N N N N 24.273 35.961 27.499 1.014  2.600  -2.750 H381 A1IWM 102 
A1IWM H601 H33 H 0 0 N N N N N N 21.622 36.933 29.185 3.432  0.305  1.644  H601 A1IWM 103 
A1IWM H321 H34 H 0 0 N N N N N N 20.790 33.811 39.577 -4.862 -0.849 3.888  H321 A1IWM 104 
A1IWM H331 H35 H 0 0 N N N N N N 23.465 29.301 39.459 -6.603 -2.317 -1.312 H331 A1IWM 105 
A1IWM H341 H36 H 0 0 N N N N N N 23.063 27.407 36.566 -5.406 -3.048 -2.849 H341 A1IWM 106 
A1IWM H351 H37 H 0 0 N N N N N N 23.569 28.302 35.070 -3.254 -5.159 -1.319 H351 A1IWM 107 
A1IWM H361 H38 H 0 0 N N N N N N 21.513 32.584 29.793 0.536  -4.982 3.914  H361 A1IWM 108 
A1IWM H371 H39 H 0 0 N N N N N N 22.385 33.737 29.885 3.253  -4.426 2.424  H371 A1IWM 109 
A1IWM H541 H40 H 0 0 N N N N N N 23.394 28.572 21.333 -6.030 4.850  2.044  H541 A1IWM 110 
A1IWM H551 H41 H 0 0 N N N N N N 26.586 25.749 24.984 -6.985 0.381  -1.337 H551 A1IWM 111 
A1IWM H561 H42 H 0 0 N N N N N N 28.185 27.266 27.166 -6.715 1.110  -3.945 H561 A1IWM 112 
A1IWM H571 H43 H 0 0 N N N N N N 27.954 29.112 27.824 -3.419 0.143  -3.878 H571 A1IWM 113 
A1IWM H581 H44 H 0 0 N N N N N N 22.372 32.570 28.898 -1.139 -0.079 2.993  H581 A1IWM 114 
A1IWM H591 H45 H 0 0 N N N N N N 22.883 33.991 28.665 1.848  0.399  1.608  H591 A1IWM 115 
A1IWM H691 H46 H 0 0 N N N N N N 20.576 33.047 28.547 -1.738 3.623  2.444  H691 A1IWM 116 
A1IWM H701 H47 H 0 0 N N N N N N 21.079 34.260 29.107 1.028  3.904  0.966  H701 A1IWM 117 
# 
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 
A1IWM C02 C01  SING N N 1   
A1IWM O04 C03  DOUB N N 2   
A1IWM O05 C03  SING N N 3   
A1IWM C06 O05  SING N N 4   
A1IWM C07 C06  SING N N 5   
A1IWM O09 C08  DOUB N N 6   
A1IWM O10 C08  SING N N 7   
A1IWM C11 O10  SING N N 8   
A1IWM C12 C11  SING N N 9   
A1IWM O14 C13  DOUB N N 10  
A1IWM O15 C13  SING N N 11  
A1IWM C13 C12  SING N N 12  
A1IWM N16 C12  SING N N 13  
A1IWM C17 N16  SING N N 14  
A1IWM O18 C17  DOUB N N 15  
A1IWM C19 C17  SING N N 16  
A1IWM C20 C19  DOUB Y N 17  
A1IWM C23 C22  SING Y N 18  
A1IWM C24 C23  DOUB Y N 19  
A1IWM C25 C23  SING N N 20  
A1IWM C26 C25  SING N N 21  
A1IWM O30 C29  SING N N 22  
A1IWM C31 C29  SING N N 23  
A1IWM O32 C31  SING N N 24  
A1IWM C29 C28  SING N N 25  
A1IWM O33 C28  SING N N 26  
A1IWM C28 C27  SING N N 27  
A1IWM O34 C27  SING N N 28  
A1IWM C27 C26  SING N N 29  
A1IWM O35 C26  SING N N 30  
A1IWM C22 C21  DOUB Y N 31  
A1IWM O36 C21  SING N N 32  
A1IWM C21 C20  SING Y N 33  
A1IWM O37 C20  SING N N 34  
A1IWM C08 C07  SING N N 35  
A1IWM N38 C07  SING N N 36  
A1IWM C39 N38  SING N N 37  
A1IWM O40 C39  DOUB N N 38  
A1IWM C41 C39  SING N N 39  
A1IWM C42 C41  DOUB Y N 40  
A1IWM C45 C44  SING Y N 41  
A1IWM C46 C45  DOUB Y N 42  
A1IWM C47 C45  SING N N 43  
A1IWM C48 C47  SING N N 44  
A1IWM O52 C51  SING N N 45  
A1IWM C53 C51  SING N N 46  
A1IWM O54 C53  SING N N 47  
A1IWM C51 C50  SING N N 48  
A1IWM O55 C50  SING N N 49  
A1IWM C50 C49  SING N N 50  
A1IWM O56 C49  SING N N 51  
A1IWM C49 C48  SING N N 52  
A1IWM O57 C48  SING N N 53  
A1IWM C44 C43  DOUB Y N 54  
A1IWM O58 C43  SING N N 55  
A1IWM C43 C42  SING Y N 56  
A1IWM O59 C42  SING N N 57  
A1IWM C03 C02  SING N N 58  
A1IWM N60 C02  SING N N 59  
A1IWM C61 N60  SING N N 60  
A1IWM O62 C61  DOUB N N 61  
A1IWM C63 C61  SING N N 62  
A1IWM C64 C63  DOUB Y N 63  
A1IWM C67 C66  SING Y N 64  
A1IWM C68 C67  DOUB Y N 65  
A1IWM C66 C65  DOUB Y N 66  
A1IWM O69 C65  SING N N 67  
A1IWM C65 C64  SING Y N 68  
A1IWM O70 C64  SING N N 69  
A1IWM C01 O15  SING N N 70  
A1IWM C19 C24  SING Y N 71  
A1IWM C25 O30  SING N N 72  
A1IWM C41 C46  SING Y N 73  
A1IWM C47 O52  SING N N 74  
A1IWM C63 C68  SING Y N 75  
A1IWM C01 H011 SING N N 76  
A1IWM C01 H012 SING N N 77  
A1IWM C02 H021 SING N N 78  
A1IWM C06 H062 SING N N 79  
A1IWM C06 H061 SING N N 80  
A1IWM C07 H071 SING N N 81  
A1IWM C11 H112 SING N N 82  
A1IWM C11 H111 SING N N 83  
A1IWM C12 H121 SING N N 84  
A1IWM C22 H221 SING N N 85  
A1IWM C24 H241 SING N N 86  
A1IWM C25 H251 SING N N 87  
A1IWM C26 H261 SING N N 88  
A1IWM C27 H271 SING N N 89  
A1IWM C28 H281 SING N N 90  
A1IWM C29 H291 SING N N 91  
A1IWM C31 H312 SING N N 92  
A1IWM C31 H311 SING N N 93  
A1IWM C44 H441 SING N N 94  
A1IWM C46 H461 SING N N 95  
A1IWM C47 H471 SING N N 96  
A1IWM C48 H481 SING N N 97  
A1IWM C49 H491 SING N N 98  
A1IWM C50 H501 SING N N 99  
A1IWM C51 H511 SING N N 100 
A1IWM C53 H531 SING N N 101 
A1IWM C53 H532 SING N N 102 
A1IWM C66 H661 SING N N 103 
A1IWM C67 H671 SING N N 104 
A1IWM C68 H681 SING N N 105 
A1IWM N16 H161 SING N N 106 
A1IWM N38 H381 SING N N 107 
A1IWM N60 H601 SING N N 108 
A1IWM O32 H321 SING N N 109 
A1IWM O33 H331 SING N N 110 
A1IWM O34 H341 SING N N 111 
A1IWM O35 H351 SING N N 112 
A1IWM O36 H361 SING N N 113 
A1IWM O37 H371 SING N N 114 
A1IWM O54 H541 SING N N 115 
A1IWM O55 H551 SING N N 116 
A1IWM O56 H561 SING N N 117 
A1IWM O57 H571 SING N N 118 
A1IWM O58 H581 SING N N 119 
A1IWM O59 H591 SING N N 120 
A1IWM O69 H691 SING N N 121 
A1IWM O70 H701 SING N N 122 
# 
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 
A1IWM InChI            InChI                1.06  "InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/t18-,19-,20-,24+,25+,29-,30+,31-,32-,33+,34-,35-,36-/m0/s1" 
A1IWM InChIKey         InChI                1.06  NIGHGCIRXQBJIN-PUIMJEEYSA-N                                                                                                                                                                                                                                                                                                                                                    
A1IWM SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)c2cc(O)c(O)c(c2)C(=O)N[C@H]3COC(=O)[C@H](COC(=O)[C@H](COC3=O)NC(=O)c4cc(cc(O)c4O)[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)c6cccc(O)c6O"                                                                                                                                                                                       
A1IWM SMILES           CACTVS               3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)c(O)c(c2)C(=O)N[CH]3COC(=O)[CH](COC(=O)[CH](COC3=O)NC(=O)c4cc(cc(O)c4O)[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)NC(=O)c6cccc(O)c6O"                                                                                                                                                                                                        
A1IWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cc(cc(c3O)O)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)c5cc(cc(c5O)O)[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O"                                                                                                                                                                                   
A1IWM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cc(cc(c3O)O)C4C(C(C(C(O4)CO)O)O)O)NC(=O)c5cc(cc(c5O)O)C6C(C(C(C(O6)CO)O)O)O"                                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IWM 
_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        "~{N}-[(3~{S},7~{S},11~{S})-7-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-11-[[5-[(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)phenyl]carbonylamino]-2,6,10-tris(oxidanylidene)-1,5,9-trioxacyclododec-3-yl]-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWM "Create component" 2024-12-18 PDBE 
A1IWM "Initial release"  2025-09-17 RCSB 
# 
