data_A1IL5
# 
_chem_comp.id                                    A1IL5 
_chem_comp.name                                  "Mycobactin S" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H69 N5 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(2R)-4-oxidanylidene-4-[[(3R)-1-oxidanyl-2-oxidanylidene-azepan-3-yl]amino]butan-2-yl] (2S)-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]-6-[octadec-2-enoyl(oxidanyl)amino]hexanoate; [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-20 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        828.046 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IL5 
_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        9GI3 
_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 
A1IL5 C4   C1  C 0 1 N N N N N N 149.272 124.752 119.210 16.636  0.215  0.902  C4   A1IL5 1   
A1IL5 C5   C2  C 0 1 N N N N N N 149.696 123.396 119.745 15.176  0.564  0.604  C5   A1IL5 2   
A1IL5 C6   C3  C 0 1 N N N N N N 149.074 122.222 119.011 14.370  -0.724 0.426  C6   A1IL5 3   
A1IL5 C7   C4  C 0 1 N N N N N N 148.932 120.964 119.852 12.910  -0.374 0.129  C7   A1IL5 4   
A1IL5 C8   C5  C 0 1 N N N N N N 148.713 119.705 119.036 12.104  -1.662 -0.049 C8   A1IL5 5   
A1IL5 C10  C6  C 0 1 N N N N N N 149.774 118.185 117.291 9.838   -2.601 -0.525 C10  A1IL5 6   
A1IL5 C13  C7  C 0 1 N N N N N N 153.169 118.129 118.006 6.112   -3.191 -1.298 C13  A1IL5 7   
A1IL5 C15  C8  C 0 1 N N N N N N 154.135 120.503 118.017 3.846   -4.129 -1.774 C15  A1IL5 8   
A1IL5 C17  C9  C 0 1 N N N N N N 156.001 122.014 117.255 1.920   -5.573 -1.273 C17  A1IL5 9   
A1IL5 C21  C10 C 0 1 N N N N N N 157.396 121.794 113.841 -0.461  -3.476 0.807  C21  A1IL5 10  
A1IL5 C22  C11 C 0 1 N N N N N N 157.022 122.925 112.896 -1.302  -2.731 -0.232 C22  A1IL5 11  
A1IL5 C24  C12 C 0 1 N N N N N N 154.698 122.071 112.290 -2.832  -0.792 -0.608 C24  A1IL5 12  
A1IL5 C26  C13 C 0 1 N N N N N N 152.465 121.017 111.550 -4.249  1.206  -0.991 C26  A1IL5 13  
A1IL5 C1   C14 C 0 1 N N N N N N 149.571 127.218 122.208 19.708  2.442  1.556  C1   A1IL5 14  
A1IL5 C11  C15 C 0 1 N N N N N N 151.001 117.373 116.906 8.378   -2.252 -0.823 C11  A1IL5 15  
A1IL5 C12  C16 C 0 1 N N N N N N 152.277 118.191 116.778 7.572   -3.540 -1.001 C12  A1IL5 16  
A1IL5 C14  C17 C 0 1 N N N N N N 154.411 119.003 117.925 5.306   -4.479 -1.476 C14  A1IL5 17  
A1IL5 C16  C18 C 0 1 N N N N N N 155.387 121.309 118.188 3.052   -5.398 -1.949 C16  A1IL5 18  
A1IL5 C18  C19 C 0 1 N N N N N N 156.838 121.394 116.204 1.259   -4.424 -0.636 C18  A1IL5 19  
A1IL5 C2   C20 C 0 1 N N N N N N 149.230 125.946 121.464 18.902  1.154  1.377  C2   A1IL5 20  
A1IL5 C23  C21 C 0 1 N N N N N N 156.070 122.500 111.784 -1.990  -1.536 0.431  C23  A1IL5 21  
A1IL5 C25  C22 C 0 1 N N S N N N 153.667 121.879 111.173 -3.520  0.403  0.055  C25  A1IL5 22  
A1IL5 C29  C23 C 0 1 N N R N N N 152.176 121.550 113.919 -4.341  2.808  -2.754 C29  A1IL5 23  
A1IL5 C3   C24 C 0 1 N N N N N N 149.758 125.931 120.038 17.442  1.503  1.080  C3   A1IL5 24  
A1IL5 C30  C25 C 0 1 N N N N N N 152.782 120.203 114.238 -4.382  2.020  -4.064 C30  A1IL5 25  
A1IL5 C31  C26 C 0 1 N N N N N N 150.965 121.841 114.785 -3.683  4.168  -2.997 C31  A1IL5 26  
A1IL5 C32  C27 C 0 1 N N N N N N 150.044 122.930 114.268 -3.754  4.992  -1.737 C32  A1IL5 27  
A1IL5 C35  C28 C 0 1 N N R N N N 151.826 124.682 114.443 -3.302  7.036  -0.490 C35  A1IL5 28  
A1IL5 C36  C29 C 0 1 N N N N N N 152.455 124.499 115.831 -3.244  8.524  -0.845 C36  A1IL5 29  
A1IL5 C37  C30 C 0 1 N N N N N N 153.849 125.111 115.974 -3.900  9.361  0.239  C37  A1IL5 30  
A1IL5 C38  C31 C 0 1 N N N N N N 154.588 125.441 114.686 -3.154  9.344  1.561  C38  A1IL5 31  
A1IL5 C39  C32 C 0 1 N N N N N N 154.083 126.691 113.995 -3.202  7.954  2.197  C39  A1IL5 32  
A1IL5 C41  C33 C 0 1 N N N N N N 151.629 126.162 114.101 -2.123  6.709  0.403  C41  A1IL5 33  
A1IL5 C45  C34 C 0 1 N N N N N N 153.761 123.663 109.513 -5.496  -0.876 0.686  C45  A1IL5 34  
A1IL5 C47  C35 C 0 1 N N S N N N 153.193 124.991 109.040 -6.479  -1.369 1.716  C47  A1IL5 35  
A1IL5 C48  C36 C 0 1 N N N N N N 153.089 126.007 110.189 -5.900  -2.572 2.500  C48  A1IL5 36  
A1IL5 C50  C37 C 0 1 N N N N N N 151.086 125.213 109.596 -7.921  -3.098 1.649  C50  A1IL5 37  
A1IL5 C52  C38 C 0 1 Y N N N N N 149.711 124.809 109.897 -9.042  -3.974 1.248  C52  A1IL5 38  
A1IL5 C53  C39 C 0 1 Y N N N N N 149.179 124.961 111.177 -9.262  -5.180 1.913  C53  A1IL5 39  
A1IL5 C54  C40 C 0 1 Y N N N N N 147.890 124.539 111.457 -10.310 -5.993 1.535  C54  A1IL5 40  
A1IL5 C55  C41 C 0 1 Y N N N N N 147.116 123.964 110.470 -11.145 -5.617 0.497  C55  A1IL5 41  
A1IL5 C56  C42 C 0 1 Y N N N N N 147.622 123.804 109.192 -10.937 -4.425 -0.170 C56  A1IL5 42  
A1IL5 C57  C43 C 0 1 Y N N N N N 148.914 124.223 108.893 -9.892  -3.594 0.201  C57  A1IL5 43  
A1IL5 C9   C44 C 0 1 N N N N N N 149.993 119.132 118.457 10.644  -1.313 -0.347 C9   A1IL5 44  
A1IL5 N20  N1  N 0 1 N N N N N N 157.297 122.186 115.224 0.198   -4.620 0.172  N20  A1IL5 45  
A1IL5 N34  N2  N 0 1 N N N N N N 150.455 124.199 114.384 -3.234  6.235  -1.715 N34  A1IL5 46  
A1IL5 N40  N3  N 0 1 N N N N N N 152.693 126.988 114.329 -2.091  7.151  1.661  N40  A1IL5 47  
A1IL5 N44  N4  N 0 1 N N N N N N 153.233 123.158 110.635 -4.476  -0.077 1.056  N44  A1IL5 48  
A1IL5 N51  N5  N 0 1 N N N N N N 151.795 124.787 108.639 -7.664  -1.965 1.070  N51  A1IL5 49  
A1IL5 O19  O1  O 0 1 N N N N N N 157.116 120.197 116.211 1.669   -3.297 -0.838 O19  A1IL5 50  
A1IL5 O27  O2  O 0 1 N N N N N N 152.225 119.971 111.014 -5.442  1.074  -1.131 O27  A1IL5 51  
A1IL5 O28  O3  O 0 1 N N N N N N 151.706 121.529 112.530 -3.574  2.068  -1.768 O28  A1IL5 52  
A1IL5 O33  O4  O 0 1 N N N N N N 148.960 122.646 113.767 -4.278  4.536  -0.743 O33  A1IL5 53  
A1IL5 O42  O5  O 0 1 N N N N N N 150.572 126.569 113.656 -1.205  6.044  -0.027 O42  A1IL5 54  
A1IL5 O43  O6  O 0 1 N N N N N N 152.467 128.225 114.942 -0.982  6.846  2.486  O43  A1IL5 55  
A1IL5 O46  O7  O 0 1 N N N N N N 154.655 123.111 108.876 -5.623  -1.197 -0.477 O46  A1IL5 56  
A1IL5 O49  O8  O 0 1 N N N N N N 151.665 126.070 110.478 -7.070  -3.403 2.651  O49  A1IL5 57  
A1IL5 O58  O9  O 0 1 N N N N N N 149.357 124.053 107.620 -9.687  -2.423 -0.453 O58  A1IL5 58  
A1IL5 O59  O10 O 0 1 N N N N N N 157.724 123.480 115.540 -0.280  -5.932 0.408  O59  A1IL5 59  
A1IL5 H4B  H1  H 0 1 N N N N N N 148.173 124.782 119.180 16.689  -0.376 1.816  H4B  A1IL5 60  
A1IL5 H4A  H2  H 0 1 N N N N N N 149.670 124.860 118.190 17.048  -0.360 0.072  H4A  A1IL5 61  
A1IL5 H5A  H3  H 0 1 N N N N N N 150.790 123.317 119.660 14.764  1.140  1.433  H5A  A1IL5 62  
A1IL5 H5B  H4  H 0 1 N N N N N N 149.405 123.335 120.804 15.123  1.156  -0.310 H5B  A1IL5 63  
A1IL5 H6A  H5  H 0 1 N N N N N N 148.073 122.522 118.667 14.782  -1.298 -0.403 H6A  A1IL5 64  
A1IL5 H6B  H6  H 0 1 N N N N N N 149.705 121.986 118.141 14.423  -1.315 1.340  H6B  A1IL5 65  
A1IL5 H7A  H7  H 0 1 N N N N N N 149.850 120.838 120.445 12.498  0.201  0.958  H7A  A1IL5 66  
A1IL5 H7B  H8  H 0 1 N N N N N N 148.074 121.093 120.528 12.857  0.217  -0.785 H7B  A1IL5 67  
A1IL5 H8B  H9  H 0 1 N N N N N N 148.253 118.945 119.684 12.516  -2.237 -0.879 H8B  A1IL5 68  
A1IL5 H8A  H10 H 0 1 N N N N N N 148.030 119.941 118.207 12.157  -2.254 0.865  H8A  A1IL5 69  
A1IL5 H10A H11 H 0 0 N N N N N N 148.969 117.486 117.561 9.891   -3.192 0.389  H10A A1IL5 70  
A1IL5 H10B H12 H 0 0 N N N N N N 149.466 118.779 116.418 10.250  -3.176 -1.354 H10B A1IL5 71  
A1IL5 H13B H13 H 0 0 N N N N N N 152.579 118.450 118.877 5.700   -2.616 -0.469 H13B A1IL5 72  
A1IL5 H13A H14 H 0 0 N N N N N N 153.491 117.086 118.145 6.059   -2.599 -2.212 H13A A1IL5 73  
A1IL5 H15B H15 H 0 0 N N N N N N 153.631 120.826 117.094 3.434   -3.555 -0.945 H15B A1IL5 74  
A1IL5 H15A H16 H 0 0 N N N N N N 153.476 120.688 118.878 3.793   -3.538 -2.688 H15A A1IL5 75  
A1IL5 H17  H17 H 0 1 N N N N N N 155.887 123.088 117.259 1.487   -6.559 -1.191 H17  A1IL5 76  
A1IL5 H21A H18 H 0 0 N N N N N N 158.431 121.486 113.633 0.294   -2.802 1.214  H21A A1IL5 77  
A1IL5 H21B H19 H 0 0 N N N N N N 156.719 120.946 113.664 -1.105  -3.828 1.612  H21B A1IL5 78  
A1IL5 H22B H20 H 0 0 N N N N N N 156.540 123.722 113.481 -0.658  -2.379 -1.037 H22B A1IL5 79  
A1IL5 H22A H21 H 0 0 N N N N N N 157.943 123.313 112.436 -2.056  -3.405 -0.638 H22A A1IL5 80  
A1IL5 H24A H22 H 0 0 N N N N N N 154.808 121.119 112.830 -2.187  -0.440 -1.413 H24A A1IL5 81  
A1IL5 H24B H23 H 0 0 N N N N N N 154.325 122.842 112.980 -3.586  -1.466 -1.015 H24B A1IL5 82  
A1IL5 H1A  H24 H 0 1 N N N N N N 149.163 127.167 123.228 19.296  3.017  2.385  H1A  A1IL5 83  
A1IL5 H1C  H25 H 0 1 N N N N N N 150.664 127.333 122.255 20.748  2.193  1.767  H1C  A1IL5 84  
A1IL5 H1B  H26 H 0 1 N N N N N N 149.134 128.079 121.681 19.655  3.033  0.641  H1B  A1IL5 85  
A1IL5 H11B H27 H 0 0 N N N N N N 151.161 116.604 117.676 7.966   -1.677 0.007  H11B A1IL5 86  
A1IL5 H11A H28 H 0 0 N N N N N N 150.804 116.888 115.938 8.325   -1.661 -1.737 H11A A1IL5 87  
A1IL5 H12B H29 H 0 0 N N N N N N 152.846 117.813 115.916 7.625   -4.131 -0.087 H12B A1IL5 88  
A1IL5 H12A H30 H 0 0 N N N N N N 152.000 119.241 116.603 7.984   -4.115 -1.830 H12A A1IL5 89  
A1IL5 H14A H31 H 0 0 N N N N N N 155.081 118.725 118.752 5.718   -5.054 -2.306 H14A A1IL5 90  
A1IL5 H14B H32 H 0 0 N N N N N N 154.910 118.803 116.965 5.359   -5.070 -0.562 H14B A1IL5 91  
A1IL5 H16  H33 H 0 1 N N N N N N 155.831 121.314 119.172 3.401   -6.165 -2.625 H16  A1IL5 92  
A1IL5 H2B  H34 H 0 1 N N N N N N 149.665 125.095 122.008 19.314  0.579  0.548  H2B  A1IL5 93  
A1IL5 H2A  H35 H 0 1 N N N N N N 148.135 125.841 121.433 18.955  0.563  2.291  H2A  A1IL5 94  
A1IL5 H23A H36 H 0 0 N N N N N N 155.938 123.348 111.096 -2.635  -1.888 1.236  H23A A1IL5 95  
A1IL5 H23B H37 H 0 0 N N N N N N 156.521 121.655 111.243 -1.236  -0.862 0.837  H23B A1IL5 96  
A1IL5 H25  H38 H 0 1 N N N N N N 154.187 121.346 110.363 -2.772  1.031  0.538  H25  A1IL5 97  
A1IL5 H29  H39 H 0 1 N N N N N N 152.929 122.340 114.057 -5.357  2.956  -2.387 H29  A1IL5 98  
A1IL5 H3B  H40 H 0 1 N N N N N N 149.437 126.858 119.541 17.389  2.095  0.166  H3B  A1IL5 99  
A1IL5 H3A  H41 H 0 1 N N N N N N 150.857 125.897 120.077 17.030  2.078  1.909  H3A  A1IL5 100 
A1IL5 H30B H42 H 0 0 N N N N N N 153.141 120.199 115.278 -3.366  1.872  -4.431 H30B A1IL5 101 
A1IL5 H30C H43 H 0 0 N N N N N N 152.021 119.419 114.110 -4.850  1.051  -3.891 H30C A1IL5 102 
A1IL5 H30A H44 H 0 0 N N N N N N 153.625 120.010 113.558 -4.958  2.575  -4.805 H30A A1IL5 103 
A1IL5 H31A H45 H 0 0 N N N N N N 150.379 120.914 114.873 -2.640  4.022  -3.277 H31A A1IL5 104 
A1IL5 H31B H46 H 0 0 N N N N N N 151.324 122.143 115.780 -4.207  4.686  -3.800 H31B A1IL5 105 
A1IL5 H35  H47 H 0 1 N N N N N N 152.452 124.198 113.679 -4.231  6.821  0.037  H35  A1IL5 106 
A1IL5 H36A H48 H 0 0 N N N N N N 151.794 124.969 116.574 -2.203  8.827  -0.952 H36A A1IL5 107 
A1IL5 H36B H49 H 0 0 N N N N N N 152.529 123.421 116.037 -3.765  8.688  -1.789 H36B A1IL5 108 
A1IL5 H37B H50 H 0 0 N N N N N N 153.746 126.044 116.547 -3.967  10.391 -0.110 H37B A1IL5 109 
A1IL5 H37A H51 H 0 0 N N N N N N 154.468 124.400 116.540 -4.910  8.986  0.405  H37A A1IL5 110 
A1IL5 H38A H52 H 0 0 N N N N N N 155.653 125.582 114.923 -2.114  9.624  1.389  H38A A1IL5 111 
A1IL5 H38B H53 H 0 0 N N N N N N 154.476 124.593 113.995 -3.610  10.065 2.239  H38B A1IL5 112 
A1IL5 H39A H54 H 0 0 N N N N N N 154.710 127.542 114.301 -3.100  8.043  3.279  H39A A1IL5 113 
A1IL5 H39B H55 H 0 0 N N N N N N 154.163 126.550 112.907 -4.151  7.474  1.955  H39B A1IL5 114 
A1IL5 H47  H56 H 0 1 N N N N N N 153.794 125.401 108.215 -6.767  -0.565 2.393  H47  A1IL5 115 
A1IL5 H48A H57 H 0 0 N N N N N N 153.651 125.661 111.069 -5.130  -3.082 1.922  H48A A1IL5 116 
A1IL5 H48B H58 H 0 0 N N N N N N 153.468 126.991 109.876 -5.516  -2.258 3.470  H48B A1IL5 117 
A1IL5 H53  H59 H 0 1 N N N N N N 149.777 125.411 111.956 -8.613  -5.477 2.724  H53  A1IL5 118 
A1IL5 H54  H60 H 0 1 N N N N N N 147.489 124.661 112.452 -10.480 -6.926 2.050  H54  A1IL5 119 
A1IL5 H55  H61 H 0 1 N N N N N N 146.112 123.638 110.696 -11.964 -6.259 0.206  H55  A1IL5 120 
A1IL5 H56  H62 H 0 1 N N N N N N 147.012 123.352 108.424 -11.593 -4.139 -0.980 H56  A1IL5 121 
A1IL5 H9A  H63 H 0 1 N N N N N N 150.620 119.967 118.111 10.232  -0.738 0.482  H9A  A1IL5 122 
A1IL5 H9B  H64 H 0 1 N N N N N N 150.518 118.584 119.253 10.591  -0.722 -1.261 H9B  A1IL5 123 
A1IL5 H34  H65 H 0 1 N N N N N N 149.738 124.894 114.436 -2.814  6.599  -2.510 H34  A1IL5 124 
A1IL5 H44  H66 H 0 1 N N N N N N 152.523 123.673 111.115 -4.374  0.180  1.986  H44  A1IL5 125 
A1IL5 H43  H67 H 0 1 N N N N N N 151.547 128.452 114.869 -0.301  6.315  2.049  H43  A1IL5 126 
A1IL5 H58  H68 H 0 1 N N N N N N 150.247 124.377 107.548 -10.159 -1.671 -0.071 H58  A1IL5 127 
A1IL5 H59  H69 H 0 1 N N N N N N 158.020 123.918 114.751 -1.043  -5.972 1.000  H59  A1IL5 128 
# 
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 
A1IL5 C1  C2   SING N N 1   
A1IL5 C2  C3   SING N N 2   
A1IL5 C3  C4   SING N N 3   
A1IL5 C4  C5   SING N N 4   
A1IL5 C5  C6   SING N N 5   
A1IL5 C6  C7   SING N N 6   
A1IL5 C7  C8   SING N N 7   
A1IL5 C8  C9   SING N N 8   
A1IL5 C9  C10  SING N N 9   
A1IL5 C10 C11  SING N N 10  
A1IL5 C11 C12  SING N N 11  
A1IL5 C12 C13  SING N N 12  
A1IL5 C13 C14  SING N N 13  
A1IL5 C14 C15  SING N N 14  
A1IL5 C15 C16  SING N N 15  
A1IL5 C16 C17  DOUB N Z 16  
A1IL5 C17 C18  SING N N 17  
A1IL5 C18 O19  DOUB N N 18  
A1IL5 C18 N20  SING N N 19  
A1IL5 N20 C21  SING N N 20  
A1IL5 C21 C22  SING N N 21  
A1IL5 C22 C23  SING N N 22  
A1IL5 C23 C24  SING N N 23  
A1IL5 C24 C25  SING N N 24  
A1IL5 C25 C26  SING N N 25  
A1IL5 C26 O27  DOUB N N 26  
A1IL5 C26 O28  SING N N 27  
A1IL5 O28 C29  SING N N 28  
A1IL5 C29 C30  SING N N 29  
A1IL5 C29 C31  SING N N 30  
A1IL5 C31 C32  SING N N 31  
A1IL5 C32 O33  DOUB N N 32  
A1IL5 C32 N34  SING N N 33  
A1IL5 N34 C35  SING N N 34  
A1IL5 C35 C36  SING N N 35  
A1IL5 C36 C37  SING N N 36  
A1IL5 C37 C38  SING N N 37  
A1IL5 C38 C39  SING N N 38  
A1IL5 C39 N40  SING N N 39  
A1IL5 N40 C41  SING N N 40  
A1IL5 C41 O42  DOUB N N 41  
A1IL5 N40 O43  SING N N 42  
A1IL5 C25 N44  SING N N 43  
A1IL5 N44 C45  SING N N 44  
A1IL5 C45 O46  DOUB N N 45  
A1IL5 C45 C47  SING N N 46  
A1IL5 C47 C48  SING N N 47  
A1IL5 C48 O49  SING N N 48  
A1IL5 O49 C50  SING N N 49  
A1IL5 C50 N51  DOUB N N 50  
A1IL5 C50 C52  SING N N 51  
A1IL5 C52 C53  DOUB Y N 52  
A1IL5 C53 C54  SING Y N 53  
A1IL5 C54 C55  DOUB Y N 54  
A1IL5 C55 C56  SING Y N 55  
A1IL5 C56 C57  DOUB Y N 56  
A1IL5 C57 O58  SING N N 57  
A1IL5 N20 O59  SING N N 58  
A1IL5 C41 C35  SING N N 59  
A1IL5 N51 C47  SING N N 60  
A1IL5 C57 C52  SING Y N 61  
A1IL5 C4  H4B  SING N N 62  
A1IL5 C4  H4A  SING N N 63  
A1IL5 C5  H5A  SING N N 64  
A1IL5 C5  H5B  SING N N 65  
A1IL5 C6  H6A  SING N N 66  
A1IL5 C6  H6B  SING N N 67  
A1IL5 C7  H7A  SING N N 68  
A1IL5 C7  H7B  SING N N 69  
A1IL5 C8  H8B  SING N N 70  
A1IL5 C8  H8A  SING N N 71  
A1IL5 C10 H10A SING N N 72  
A1IL5 C10 H10B SING N N 73  
A1IL5 C13 H13B SING N N 74  
A1IL5 C13 H13A SING N N 75  
A1IL5 C15 H15B SING N N 76  
A1IL5 C15 H15A SING N N 77  
A1IL5 C17 H17  SING N N 78  
A1IL5 C21 H21A SING N N 79  
A1IL5 C21 H21B SING N N 80  
A1IL5 C22 H22B SING N N 81  
A1IL5 C22 H22A SING N N 82  
A1IL5 C24 H24A SING N N 83  
A1IL5 C24 H24B SING N N 84  
A1IL5 C1  H1A  SING N N 85  
A1IL5 C1  H1C  SING N N 86  
A1IL5 C1  H1B  SING N N 87  
A1IL5 C11 H11B SING N N 88  
A1IL5 C11 H11A SING N N 89  
A1IL5 C12 H12B SING N N 90  
A1IL5 C12 H12A SING N N 91  
A1IL5 C14 H14A SING N N 92  
A1IL5 C14 H14B SING N N 93  
A1IL5 C16 H16  SING N N 94  
A1IL5 C2  H2B  SING N N 95  
A1IL5 C2  H2A  SING N N 96  
A1IL5 C23 H23A SING N N 97  
A1IL5 C23 H23B SING N N 98  
A1IL5 C25 H25  SING N N 99  
A1IL5 C29 H29  SING N N 100 
A1IL5 C3  H3B  SING N N 101 
A1IL5 C3  H3A  SING N N 102 
A1IL5 C30 H30B SING N N 103 
A1IL5 C30 H30C SING N N 104 
A1IL5 C30 H30A SING N N 105 
A1IL5 C31 H31A SING N N 106 
A1IL5 C31 H31B SING N N 107 
A1IL5 C35 H35  SING N N 108 
A1IL5 C36 H36A SING N N 109 
A1IL5 C36 H36B SING N N 110 
A1IL5 C37 H37B SING N N 111 
A1IL5 C37 H37A SING N N 112 
A1IL5 C38 H38A SING N N 113 
A1IL5 C38 H38B SING N N 114 
A1IL5 C39 H39A SING N N 115 
A1IL5 C39 H39B SING N N 116 
A1IL5 C47 H47  SING N N 117 
A1IL5 C48 H48A SING N N 118 
A1IL5 C48 H48B SING N N 119 
A1IL5 C53 H53  SING N N 120 
A1IL5 C54 H54  SING N N 121 
A1IL5 C55 H55  SING N N 122 
A1IL5 C56 H56  SING N N 123 
A1IL5 C9  H9A  SING N N 124 
A1IL5 C9  H9B  SING N N 125 
A1IL5 N34 H34  SING N N 126 
A1IL5 N44 H44  SING N N 127 
A1IL5 O43 H43  SING N N 128 
A1IL5 O58 H58  SING N N 129 
A1IL5 O59 H59  SING N N 130 
# 
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 
A1IL5 InChI            InChI                1.06  "InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/t33-,35-,36+,37+/m1/s1" 
A1IL5 InChIKey         InChI                1.06  DQMISKWZRFJSGS-NSWFQPGNSA-N                                                                                                                                                                                                                                                                                          
A1IL5 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCC\C=C/C(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@@H]3CCCCN(O)C3=O"                                                                                                                                                                                                     
A1IL5 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC=CC(=O)N(O)CCCC[CH](NC(=O)[CH]1COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCN(O)C3=O"                                                                                                                                                                                                             
A1IL5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC=CC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@@H]1CCCCN(C1=O)O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O)O"                                                                                                                                                                                                      
A1IL5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)c3ccccc3O)O"                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IL5 
_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-oxidanylidene-4-[[(3~{R})-1-oxidanyl-2-oxidanylidene-azepan-3-yl]amino]butan-2-yl] (2~{S})-2-[[(4~{S})-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]-6-[octadec-2-enoyl(oxidanyl)amino]hexanoate" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1IL5 "[(2R)-4-oxidanylidene-4-[[(3R)-1-oxidanyl-2-oxidanylidene-azepan-3-yl]amino]butan-2-yl] (2S)-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]-6-[octadec-2-enoyl(oxidanyl)amino]hexanoate" PDB     ? 
2 A1IL5 "[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate"                                        PUBCHEM ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IL5 "Create component"   2024-08-20 PDBE 
A1IL5 "Modify coordinates" 2025-01-18 PDBE 
A1IL5 "Initial release"    2025-02-19 RCSB 
# 
