data_A1IRY
# 
_chem_comp.id                                    A1IRY 
_chem_comp.name                                  "Mycobactin S" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H70 Fe N5 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[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                    3 
_chem_comp.pdbx_initial_date                     2024-10-14 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        908.920 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRY 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9FW3 
_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 
A1IRY C17 C1  C  0 1 N N R N N N 151.592 130.518 146.017 ? ? ? C17 A1IRY 1   
A1IRY C18 C2  C  0 1 N N N N N N 149.371 130.457 145.825 ? ? ? C18 A1IRY 2   
A1IRY C19 C3  C  0 1 N N N N N N 151.321 127.953 142.530 ? ? ? C19 A1IRY 3   
A1IRY C20 C4  C  0 1 N N N N N N 151.035 131.955 145.895 ? ? ? C20 A1IRY 4   
A1IRY C21 C5  C  0 1 Y N N N N N 147.557 128.740 145.612 ? ? ? C21 A1IRY 5   
A1IRY C22 C6  C  0 1 N N N N N N 151.135 125.282 145.032 ? ? ? C22 A1IRY 6   
A1IRY C23 C7  C  0 1 Y N N N N N 147.988 130.023 145.974 ? ? ? C23 A1IRY 7   
A1IRY C24 C8  C  0 1 N N N N N N 152.844 130.259 145.179 ? ? ? C24 A1IRY 8   
A1IRY C25 C9  C  0 1 N N S N N N 152.206 127.369 141.437 ? ? ? C25 A1IRY 9   
A1IRY C26 C10 C  0 1 Y N N N N N 147.056 130.909 146.513 ? ? ? C26 A1IRY 10  
A1IRY C27 C11 C  0 1 N N N N N N 149.369 127.846 141.059 ? ? ? C27 A1IRY 11  
A1IRY C28 C12 C  0 1 Y N N N N N 146.210 128.546 145.333 ? ? ? C28 A1IRY 12  
A1IRY C29 C13 C  0 1 N N N N N N 153.265 125.914 146.559 ? ? ? C29 A1IRY 13  
A1IRY C30 C14 C  0 1 N N N N N N 151.667 123.941 144.711 ? ? ? C30 A1IRY 14  
A1IRY C32 C15 C  0 1 N N N N N N 151.757 125.999 140.909 ? ? ? C32 A1IRY 15  
A1IRY C33 C16 C  0 1 N N S N N N 154.806 129.100 146.044 ? ? ? C33 A1IRY 16  
A1IRY C34 C17 C  0 1 Y N N N N N 145.703 130.638 146.380 ? ? ? C34 A1IRY 17  
A1IRY C35 C18 C  0 1 Y N N N N N 145.281 129.461 145.798 ? ? ? C35 A1IRY 18  
A1IRY C36 C19 C  0 1 N N N N N N 149.348 126.544 140.290 ? ? ? C36 A1IRY 19  
A1IRY C37 C20 C  0 1 N N N N N N 154.628 127.124 141.207 ? ? ? C37 A1IRY 20  
A1IRY C38 C21 C  0 1 N N N N N N 150.701 126.074 139.817 ? ? ? C38 A1IRY 21  
A1IRY C39 C22 C  0 1 N N N N N N 153.351 126.505 147.948 ? ? ? C39 A1IRY 22  
A1IRY C41 C23 C  0 1 N N N N N N 155.802 128.293 145.220 ? ? ? C41 A1IRY 23  
A1IRY C42 C24 C  0 1 N N N N N N 155.948 126.988 141.933 ? ? ? C42 A1IRY 24  
A1IRY C43 C25 C  0 1 N N N N N N 154.778 128.612 147.500 ? ? ? C43 A1IRY 25  
A1IRY C44 C26 C  0 1 N N N N N N 153.466 128.022 148.032 ? ? ? C44 A1IRY 26  
A1IRY C45 C27 C  0 1 N N R N N N 156.243 128.153 142.858 ? ? ? C45 A1IRY 27  
A1IRY C48 C28 C  0 1 N N N N N N 156.049 129.496 142.199 ? ? ? C48 A1IRY 28  
A1IRY C49 C29 C  0 1 N N N N N N 151.011 123.262 143.777 ? ? ? C49 A1IRY 29  
A1IRY C50 C30 C  0 1 N N N N N N 151.390 121.898 143.310 ? ? ? C50 A1IRY 30  
A1IRY C51 C31 C  0 1 N N N N N N 152.741 121.917 142.601 ? ? ? C51 A1IRY 31  
A1IRY C52 C32 C  0 1 N N N N N N 152.676 122.552 141.222 ? ? ? C52 A1IRY 32  
A1IRY C53 C33 C  0 1 N N N N N N 152.969 121.635 140.036 ? ? ? C53 A1IRY 33  
A1IRY C54 C34 C  0 1 N N N N N N 152.126 120.368 139.948 ? ? ? C54 A1IRY 34  
A1IRY C55 C35 C  0 1 N N N N N N 152.235 119.605 138.643 ? ? ? C55 A1IRY 35  
A1IRY C56 C36 C  0 1 N N N N N N 151.770 118.168 138.790 ? ? ? C56 A1IRY 36  
A1IRY C57 C37 C  0 1 N N N N N N 151.480 117.363 137.537 ? ? ? C57 A1IRY 37  
A1IRY C58 C38 C  0 1 N N N N N N 151.069 115.928 137.824 ? ? ? C58 A1IRY 38  
A1IRY C59 C39 C  0 1 N N N N N N 150.379 115.227 136.664 ? ? ? C59 A1IRY 39  
A1IRY C60 C40 C  0 1 N N N N N N 149.112 114.534 137.125 ? ? ? C60 A1IRY 40  
A1IRY C61 C41 C  0 1 N N N N N N 148.396 113.734 136.055 ? ? ? C61 A1IRY 41  
A1IRY C62 C42 C  0 1 N N N N N N 146.996 113.297 136.461 ? ? ? C62 A1IRY 42  
A1IRY C63 C43 C  0 1 N N N N N N 145.944 114.403 136.499 ? ? ? C63 A1IRY 43  
A1IRY C64 C44 C  0 1 N N N N N N 145.527 114.934 135.138 ? ? ? C64 A1IRY 44  
A1IRY C65 C45 C  0 1 N N N N N N 145.850 116.385 134.833 ? ? ? C65 A1IRY 45  
A1IRY C66 C46 C  0 1 N N N N N N 147.282 116.666 134.509 ? ? ? C66 A1IRY 46  
A1IRY N12 N1  N  0 1 N N N N N N 150.402 129.708 145.651 ? ? ? N12 A1IRY 47  
A1IRY N13 N2  N  0 1 N N S N N N 150.036 127.736 142.371 ? ? ? N13 A1IRY 48  
A1IRY N14 N3  N  0 1 N N R N N N 151.848 125.960 145.987 ? ? ? N14 A1IRY 49  
A1IRY N15 N4  N  0 1 N N N N N N 153.487 129.113 145.433 ? ? ? N15 A1IRY 50  
A1IRY N16 N5  N  0 1 N N N N N N 153.551 127.287 141.980 ? ? ? N16 A1IRY 51  
A1IRY O10 O1  O  0 1 N N N N N N 154.563 127.077 139.982 ? ? ? O10 A1IRY 52  
A1IRY O11 O2  O  0 1 N N N N N N 156.885 127.931 145.616 ? ? ? O11 A1IRY 53  
A1IRY O2  O3  O  0 1 N N N N N N 151.806 127.945 143.707 ? ? ? O2  A1IRY 54  
A1IRY O3  O4  O  0 1 N N N N N N 149.276 128.343 143.337 ? ? ? O3  A1IRY 55  
A1IRY O4  O5  O  0 1 N N N N N N 148.365 127.700 145.547 ? ? ? O4  A1IRY 56  
A1IRY O5  O6  O  0 1 N N N N N N 151.091 126.966 146.533 ? ? ? O5  A1IRY 57  
A1IRY O6  O7  O  0 1 N N N N N N 150.095 125.728 144.424 ? ? ? O6  A1IRY 58  
A1IRY O7  O8  O  0 1 N N N N N N 149.580 131.783 145.913 ? ? ? O7  A1IRY 59  
A1IRY O8  O9  O  0 1 N N N N N N 153.224 131.066 144.336 ? ? ? O8  A1IRY 60  
A1IRY O9  O10 O  0 1 N N N N N N 155.319 128.040 143.993 ? ? ? O9  A1IRY 61  
A1IRY FE  FE1 FE 3 0 N N N N N N 150.196 127.720 144.949 ? ? ? FE  A1IRY 62  
A1IRY H63 H1  H  0 1 N N N N N N 151.838 130.334 147.073 ? ? ? H63 A1IRY 63  
A1IRY H41 H2  H  0 1 N N N N N N 151.361 132.420 144.953 ? ? ? H41 A1IRY 64  
A1IRY H64 H3  H  0 1 N N N N N N 151.365 132.574 146.743 ? ? ? H64 A1IRY 65  
A1IRY H65 H4  H  0 1 N N N N N N 152.207 128.071 140.590 ? ? ? H65 A1IRY 66  
A1IRY H66 H5  H  0 1 N N N N N N 147.385 131.798 147.030 ? ? ? H66 A1IRY 67  
A1IRY H74 H6  H  0 1 N N N N N N 148.331 128.173 141.221 ? ? ? H74 A1IRY 68  
A1IRY H75 H7  H  0 1 N N N N N N 149.901 128.598 140.458 ? ? ? H75 A1IRY 69  
A1IRY H76 H8  H  0 1 N N N N N N 145.890 127.689 144.759 ? ? ? H76 A1IRY 70  
A1IRY H77 H9  H  0 1 N N N N N N 153.594 124.865 146.601 ? ? ? H77 A1IRY 71  
A1IRY H78 H10 H  0 1 N N N N N N 153.932 126.481 145.893 ? ? ? H78 A1IRY 72  
A1IRY H01 H11 H  0 1 N N N N N N 152.538 123.537 145.207 ? ? ? H01 A1IRY 73  
A1IRY H79 H12 H  0 1 N N N N N N 152.637 125.479 140.504 ? ? ? H79 A1IRY 74  
A1IRY H80 H13 H  0 1 N N N N N N 151.345 125.422 141.750 ? ? ? H80 A1IRY 75  
A1IRY H69 H14 H  0 1 N N N N N N 155.175 130.136 146.065 ? ? ? H69 A1IRY 76  
A1IRY H81 H15 H  0 1 N N N N N N 144.975 131.353 146.734 ? ? ? H81 A1IRY 77  
A1IRY H82 H16 H  0 1 N N N N N N 144.225 129.253 145.705 ? ? ? H82 A1IRY 78  
A1IRY H83 H17 H  0 1 N N N N N N 148.923 125.767 140.942 ? ? ? H83 A1IRY 79  
A1IRY H84 H18 H  0 1 N N N N N N 148.703 126.676 139.409 ? ? ? H84 A1IRY 80  
A1IRY H85 H19 H  0 1 N N N N N N 151.056 126.770 139.043 ? ? ? H85 A1IRY 81  
A1IRY H86 H20 H  0 1 N N N N N N 150.584 125.070 139.382 ? ? ? H86 A1IRY 82  
A1IRY H87 H21 H  0 1 N N N N N N 152.445 126.207 148.495 ? ? ? H87 A1IRY 83  
A1IRY H88 H22 H  0 1 N N N N N N 154.235 126.074 148.441 ? ? ? H88 A1IRY 84  
A1IRY H70 H23 H  0 1 N N N N N N 155.925 126.064 142.530 ? ? ? H70 A1IRY 85  
A1IRY H44 H24 H  0 1 N N N N N N 156.753 126.922 141.186 ? ? ? H44 A1IRY 86  
A1IRY H89 H25 H  0 1 N N N N N N 155.551 127.836 147.601 ? ? ? H89 A1IRY 87  
A1IRY H90 H26 H  0 1 N N N N N N 155.034 129.470 148.139 ? ? ? H90 A1IRY 88  
A1IRY H91 H27 H  0 1 N N N N N N 152.638 128.458 147.453 ? ? ? H91 A1IRY 89  
A1IRY H92 H28 H  0 1 N N N N N N 153.367 128.312 149.088 ? ? ? H92 A1IRY 90  
A1IRY H71 H29 H  0 1 N N N N N N 157.280 128.073 143.215 ? ? ? H71 A1IRY 91  
A1IRY H93 H30 H  0 1 N N N N N N 156.738 129.590 141.347 ? ? ? H93 A1IRY 92  
A1IRY H94 H31 H  0 1 N N N N N N 155.012 129.583 141.843 ? ? ? H94 A1IRY 93  
A1IRY H46 H32 H  0 1 N N N N N N 156.256 130.295 142.927 ? ? ? H46 A1IRY 94  
A1IRY H02 H33 H  0 1 N N N N N N 150.147 123.728 143.327 ? ? ? H02 A1IRY 95  
A1IRY H5  H34 H  0 1 N N N N N N 151.449 121.224 144.178 ? ? ? H5  A1IRY 96  
A1IRY H6  H35 H  0 1 N N N N N N 150.623 121.531 142.612 ? ? ? H6  A1IRY 97  
A1IRY H9  H36 H  0 1 N N N N N N 153.453 122.487 143.217 ? ? ? H9  A1IRY 98  
A1IRY H8  H37 H  0 1 N N N N N N 153.096 120.881 142.494 ? ? ? H8  A1IRY 99  
A1IRY H11 H38 H  0 1 N N N N N N 151.662 122.958 141.088 ? ? ? H11 A1IRY 100 
A1IRY H10 H39 H  0 1 N N N N N N 153.407 123.374 141.198 ? ? ? H10 A1IRY 101 
A1IRY H12 H40 H  0 1 N N N N N N 152.805 122.213 139.115 ? ? ? H12 A1IRY 102 
A1IRY H13 H41 H  0 1 N N N N N N 154.025 121.333 140.096 ? ? ? H13 A1IRY 103 
A1IRY H14 H42 H  0 1 N N N N N N 152.437 119.696 140.761 ? ? ? H14 A1IRY 104 
A1IRY H15 H43 H  0 1 N N N N N N 151.072 120.651 140.089 ? ? ? H15 A1IRY 105 
A1IRY H17 H44 H  0 1 N N N N N N 151.613 120.105 137.885 ? ? ? H17 A1IRY 106 
A1IRY H16 H45 H  0 1 N N N N N N 153.285 119.608 138.316 ? ? ? H16 A1IRY 107 
A1IRY H19 H46 H  0 1 N N N N N N 152.552 117.630 139.346 ? ? ? H19 A1IRY 108 
A1IRY H18 H47 H  0 1 N N N N N N 150.844 118.187 139.384 ? ? ? H18 A1IRY 109 
A1IRY H21 H48 H  0 1 N N N N N N 150.665 117.856 136.987 ? ? ? H21 A1IRY 110 
A1IRY H20 H49 H  0 1 N N N N N N 152.387 117.348 136.914 ? ? ? H20 A1IRY 111 
A1IRY H22 H50 H  0 1 N N N N N N 151.973 115.357 138.083 ? ? ? H22 A1IRY 112 
A1IRY H23 H51 H  0 1 N N N N N N 150.380 115.933 138.682 ? ? ? H23 A1IRY 113 
A1IRY H24 H52 H  0 1 N N N N N N 150.123 115.971 135.895 ? ? ? H24 A1IRY 114 
A1IRY H25 H53 H  0 1 N N N N N N 151.063 114.479 136.237 ? ? ? H25 A1IRY 115 
A1IRY H26 H54 H  0 1 N N N N N N 149.376 113.849 137.944 ? ? ? H26 A1IRY 116 
A1IRY H27 H55 H  0 1 N N N N N N 148.419 115.302 137.498 ? ? ? H27 A1IRY 117 
A1IRY H28 H56 H  0 1 N N N N N N 148.319 114.354 135.150 ? ? ? H28 A1IRY 118 
A1IRY H29 H57 H  0 1 N N N N N N 148.991 112.836 135.835 ? ? ? H29 A1IRY 119 
A1IRY H31 H58 H  0 1 N N N N N N 146.659 112.534 135.744 ? ? ? H31 A1IRY 120 
A1IRY H30 H59 H  0 1 N N N N N N 147.058 112.854 137.466 ? ? ? H30 A1IRY 121 
A1IRY H33 H60 H  0 1 N N N N N N 145.049 114.006 137.000 ? ? ? H33 A1IRY 122 
A1IRY H32 H61 H  0 1 N N N N N N 146.350 115.242 137.083 ? ? ? H32 A1IRY 123 
A1IRY H35 H62 H  0 1 N N N N N N 146.024 114.317 134.375 ? ? ? H35 A1IRY 124 
A1IRY H34 H63 H  0 1 N N N N N N 144.437 114.813 135.055 ? ? ? H34 A1IRY 125 
A1IRY H36 H64 H  0 1 N N N N N N 145.240 116.695 133.972 ? ? ? H36 A1IRY 126 
A1IRY H37 H65 H  0 1 N N N N N N 145.576 116.986 135.712 ? ? ? H37 A1IRY 127 
A1IRY H38 H66 H  0 1 N N N N N N 147.409 117.740 134.305 ? ? ? H38 A1IRY 128 
A1IRY H40 H67 H  0 1 N N N N N N 147.914 116.378 135.362 ? ? ? H40 A1IRY 129 
A1IRY H39 H68 H  0 1 N N N N N N 147.577 116.087 133.622 ? ? ? H39 A1IRY 130 
A1IRY H67 H69 H  0 1 N N N N N N 153.050 128.245 145.197 ? ? ? H67 A1IRY 131 
A1IRY H68 H70 H  0 1 N N N N N N 153.675 127.355 142.970 ? ? ? H68 A1IRY 132 
# 
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 
A1IRY O2  C19 DOUB N N 1   
A1IRY O2  FE  SING N N 2   
A1IRY O3  N13 SING N N 3   
A1IRY O3  FE  SING N N 4   
A1IRY O4  C21 SING N N 5   
A1IRY O4  FE  SING N N 6   
A1IRY O5  N14 SING N N 7   
A1IRY O5  FE  SING N N 8   
A1IRY O6  C22 DOUB N N 9   
A1IRY O6  FE  SING N N 10  
A1IRY O7  C18 SING N N 11  
A1IRY O7  C20 SING N N 12  
A1IRY O8  C24 DOUB N N 13  
A1IRY O9  C41 SING N N 14  
A1IRY O9  C45 SING N N 15  
A1IRY O10 C37 DOUB N N 16  
A1IRY O11 C41 DOUB N N 17  
A1IRY N12 C17 SING N N 18  
A1IRY N12 C18 DOUB N N 19  
A1IRY N12 FE  SING N N 20  
A1IRY N13 C19 SING N N 21  
A1IRY N13 C27 SING N N 22  
A1IRY N14 C22 SING N N 23  
A1IRY N14 C29 SING N N 24  
A1IRY N15 C24 SING N N 25  
A1IRY N15 C33 SING N N 26  
A1IRY N16 C25 SING N N 27  
A1IRY N16 C37 SING N N 28  
A1IRY C17 C20 SING N N 29  
A1IRY C17 C24 SING N N 30  
A1IRY C18 C23 SING N N 31  
A1IRY C19 C25 SING N N 32  
A1IRY C21 C23 SING Y N 33  
A1IRY C21 C28 DOUB Y N 34  
A1IRY C22 C30 SING N N 35  
A1IRY C23 C26 DOUB Y N 36  
A1IRY C25 C32 SING N N 37  
A1IRY C26 C34 SING Y N 38  
A1IRY C27 C36 SING N N 39  
A1IRY C28 C35 SING Y N 40  
A1IRY C29 C39 SING N N 41  
A1IRY C30 C49 DOUB N E 42  
A1IRY C32 C38 SING N N 43  
A1IRY C33 C41 SING N N 44  
A1IRY C33 C43 SING N N 45  
A1IRY C34 C35 DOUB Y N 46  
A1IRY C36 C38 SING N N 47  
A1IRY C37 C42 SING N N 48  
A1IRY C39 C44 SING N N 49  
A1IRY C42 C45 SING N N 50  
A1IRY C43 C44 SING N N 51  
A1IRY C45 C48 SING N N 52  
A1IRY C49 C50 SING N N 53  
A1IRY C50 C51 SING N N 54  
A1IRY C51 C52 SING N N 55  
A1IRY C52 C53 SING N N 56  
A1IRY C53 C54 SING N N 57  
A1IRY C54 C55 SING N N 58  
A1IRY C55 C56 SING N N 59  
A1IRY C56 C57 SING N N 60  
A1IRY C57 C58 SING N N 61  
A1IRY C58 C59 SING N N 62  
A1IRY C59 C60 SING N N 63  
A1IRY C60 C61 SING N N 64  
A1IRY C61 C62 SING N N 65  
A1IRY C62 C63 SING N N 66  
A1IRY C63 C64 SING N N 67  
A1IRY C64 C65 SING N N 68  
A1IRY C65 C66 SING N N 69  
A1IRY C17 H63 SING N N 70  
A1IRY C20 H41 SING N N 71  
A1IRY C20 H64 SING N N 72  
A1IRY C25 H65 SING N N 73  
A1IRY C26 H66 SING N N 74  
A1IRY C27 H74 SING N N 75  
A1IRY C27 H75 SING N N 76  
A1IRY C28 H76 SING N N 77  
A1IRY C29 H77 SING N N 78  
A1IRY C29 H78 SING N N 79  
A1IRY C30 H01 SING N N 80  
A1IRY C32 H79 SING N N 81  
A1IRY C32 H80 SING N N 82  
A1IRY C33 H69 SING N N 83  
A1IRY C34 H81 SING N N 84  
A1IRY C35 H82 SING N N 85  
A1IRY C36 H83 SING N N 86  
A1IRY C36 H84 SING N N 87  
A1IRY C38 H85 SING N N 88  
A1IRY C38 H86 SING N N 89  
A1IRY C39 H87 SING N N 90  
A1IRY C39 H88 SING N N 91  
A1IRY C42 H70 SING N N 92  
A1IRY C42 H44 SING N N 93  
A1IRY C43 H89 SING N N 94  
A1IRY C43 H90 SING N N 95  
A1IRY C44 H91 SING N N 96  
A1IRY C44 H92 SING N N 97  
A1IRY C45 H71 SING N N 98  
A1IRY C48 H93 SING N N 99  
A1IRY C48 H94 SING N N 100 
A1IRY C48 H46 SING N N 101 
A1IRY C49 H02 SING N N 102 
A1IRY C50 H5  SING N N 103 
A1IRY C50 H6  SING N N 104 
A1IRY C51 H9  SING N N 105 
A1IRY C51 H8  SING N N 106 
A1IRY C52 H11 SING N N 107 
A1IRY C52 H10 SING N N 108 
A1IRY C53 H12 SING N N 109 
A1IRY C53 H13 SING N N 110 
A1IRY C54 H14 SING N N 111 
A1IRY C54 H15 SING N N 112 
A1IRY C55 H17 SING N N 113 
A1IRY C55 H16 SING N N 114 
A1IRY C56 H19 SING N N 115 
A1IRY C56 H18 SING N N 116 
A1IRY C57 H21 SING N N 117 
A1IRY C57 H20 SING N N 118 
A1IRY C58 H22 SING N N 119 
A1IRY C58 H23 SING N N 120 
A1IRY C59 H24 SING N N 121 
A1IRY C59 H25 SING N N 122 
A1IRY C60 H26 SING N N 123 
A1IRY C60 H27 SING N N 124 
A1IRY C61 H28 SING N N 125 
A1IRY C61 H29 SING N N 126 
A1IRY C62 H31 SING N N 127 
A1IRY C62 H30 SING N N 128 
A1IRY C63 H33 SING N N 129 
A1IRY C63 H32 SING N N 130 
A1IRY C64 H35 SING N N 131 
A1IRY C64 H34 SING N N 132 
A1IRY C65 H36 SING N N 133 
A1IRY C65 H37 SING N N 134 
A1IRY C66 H38 SING N N 135 
A1IRY C66 H40 SING N N 136 
A1IRY C66 H39 SING N N 137 
A1IRY N15 H67 SING N N 138 
A1IRY N16 H68 SING N N 139 
# 
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 
A1IRY InChI            InChI                1.06  "InChI=1S/C46H71N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56;/h19-21,26,29-30,35,37-39,52H,3-18,22-25,27-28,31-34H2,1-2H3,(H,47,53)(H,48,55);/q-2;+6/p-1/b30-19+;/t35-,37+,38+,39-;/m1./s1" 
A1IRY InChIKey         InChI                1.06  WIDLAQIWGHKGKG-VVKRVUJQSA-M                                                                                                                                                                                                                                                                                                                     
A1IRY SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCC/C=C/C(=O)[N@]1CCCC[C@@H]2NC(=O)[C@H]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N@]5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=O"                                                                                                                                                                                                                  
A1IRY SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC=CC(=O)[N]1CCCC[CH]2NC(=O)[CH]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N]5CCCC[CH](NC(=O)C[CH](C)OC2=O)C5=O"                                                                                                                                                                                                                            
A1IRY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCC/C=C/C1=O[Fe+3]2345[N]6=C(c7ccccc7O2)OC[C@@H]6C(=O)N[C@@H](CCCCN1O3)C(=O)O[C@@H](CC(=O)N[C@H]8CCCCN(C8=O4)O5)C"                                                                                                                                                                                                               
A1IRY SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC=CC1=O[Fe+3]2345[N]6=C(c7ccccc7O2)OCC6C(=O)NC(CCCCN1O3)C(=O)OC(CC(=O)NC8CCCCN(C8=O4)O5)C"                                                                                                                                                                                                                                    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IRY "Create component" 2024-10-14 PDBE 
A1IRY "Initial release"  2024-12-18 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IRY 
_pdbx_chem_comp_synonyms.name         "[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" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
