data_A1JQT
# 
_chem_comp.id                                    A1JQT 
_chem_comp.name                                  "~{N}'-[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]tridecanediamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C67 H103 N5 O14 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-30 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        1234.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JQT 
_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        9SV3 
_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 
A1JQT C26  C1   C 0 1 N N R N N N 133.121 139.907 133.046 10.636  -0.544 2.239  C26  A1JQT 1   
A1JQT C19  C2   C 0 1 N N N N N N 129.837 143.169 134.203 15.459  -1.008 3.277  C19  A1JQT 2   
A1JQT C25  C3   C 0 1 N N N N N N 133.300 142.367 133.853 11.538  0.352  4.403  C25  A1JQT 3   
A1JQT C24  C4   C 0 1 N N R N N N 132.384 141.257 133.270 11.722  -0.666 3.271  C24  A1JQT 4   
A1JQT C23  C5   C 0 1 N N N N N N 130.375 145.954 137.478 18.696  1.066  1.452  C23  A1JQT 5   
A1JQT C21  C6   C 0 1 N N N N N N 130.764 143.829 136.503 16.342  0.652  1.625  C21  A1JQT 6   
A1JQT C20  C7   C 0 1 N N S N N N 130.129 142.712 135.637 15.320  -0.462 1.855  C20  A1JQT 7   
A1JQT C31  C8   C 0 1 N N R N N N 136.430 136.910 133.087 12.379  -3.795 0.561  C31  A1JQT 8   
A1JQT C30  C9   C 0 1 N N S N N N 135.829 138.093 133.875 12.071  -2.535 -0.252 C30  A1JQT 9   
A1JQT C28  C10  C 0 1 N N R N N N 133.709 139.193 134.304 11.115  -0.620 0.808  C28  A1JQT 10  
A1JQT C18  C11  C 0 1 N N N N N N 129.864 141.877 133.406 14.130  -0.706 3.984  C18  A1JQT 11  
A1JQT C4   C12  C 0 1 N N N N N N 125.513 128.421 130.029 -3.238  1.200  -0.844 C4   A1JQT 12  
A1JQT C3   C13  C 0 1 N N N N N N 124.554 128.612 128.839 -4.447  1.942  -0.271 C3   A1JQT 13  
A1JQT C2   C14  C 0 1 N N N N N N 125.289 128.675 127.488 -5.734  1.297  -0.790 C2   A1JQT 14  
A1JQT C5   C15  C 0 1 N N N N N N 126.115 129.749 130.512 -1.951  1.846  -0.325 C5   A1JQT 15  
A1JQT C1   C16  C 0 1 N N N N N N 124.395 129.003 126.278 -6.943  2.039  -0.218 C1   A1JQT 16  
A1JQT O    O1   O 0 1 N N N N N N 127.323 133.130 118.635 -15.701 1.442  -0.930 O    A1JQT 17  
A1JQT C    C17  C 0 1 N N N N N N 127.933 132.077 118.821 -15.994 0.765  0.032  C    A1JQT 18  
A1JQT C11  C18  C 0 1 N N S N N N 131.752 138.466 137.508 12.433  2.811  -0.233 C11  A1JQT 19  
A1JQT C10  C19  C 0 1 N N R N N N 132.435 139.561 136.654 12.295  1.802  0.933  C10  A1JQT 20  
A1JQT C13  C20  C 0 1 N N N N N N 130.940 137.655 136.523 10.953  2.862  -0.645 C13  A1JQT 21  
A1JQT O1   O2   O 0 1 N N N N N N 130.957 132.663 134.860 5.459   2.499  0.255  O1   A1JQT 22  
A1JQT N    N1   N 0 1 N N N N N N 125.918 130.822 119.785 -13.954 1.650  1.039  N    A1JQT 23  
A1JQT C14  C21  C 0 1 N N N N N N 133.776 139.978 137.331 11.928  2.582  2.199  C14  A1JQT 24  
A1JQT C15  C22  C 0 1 N N N N N N 131.572 140.828 136.565 13.584  1.066  1.038  C15  A1JQT 25  
A1JQT N1   N2   N 0 1 N N N N N N 131.868 134.263 133.571 6.716   1.056  -0.868 N1   A1JQT 26  
A1JQT C16  C23  C 0 1 N N N N N N 131.006 141.460 135.509 13.891  0.086  1.847  C16  A1JQT 27  
A1JQT C17  C24  C 0 1 N N S N N N 131.018 141.064 134.017 13.131  -0.766 2.798  C17  A1JQT 28  
A1JQT CAA  C25  C 0 1 N N N N N N 125.186 128.928 124.956 -8.230  1.393  -0.737 CAA  A1JQT 29  
A1JQT CAV  C26  C 0 1 N N N N N N 124.411 129.418 123.731 -9.421  2.124  -0.173 CAV  A1JQT 30  
A1JQT OAF  O3   O 0 1 N N N N N N 123.517 128.727 123.229 -9.257  3.069  0.570  OAF  A1JQT 31  
A1JQT NAT  N3   N 0 1 N N N N N N 124.823 130.579 123.212 -10.669 1.729  -0.495 NAT  A1JQT 32  
A1JQT CBE  C27  C 0 1 N N S N N N 124.505 131.118 121.880 -11.827 2.439  0.053  CBE  A1JQT 33  
A1JQT CBG  C28  C 0 1 N N N N N N 123.679 132.461 121.953 -12.143 3.652  -0.825 CBG  A1JQT 34  
A1JQT CAD  C29  C 0 1 N N N N N N 122.307 132.197 122.610 -12.389 3.191  -2.263 CAD  A1JQT 35  
A1JQT CAE  C30  C 0 1 N N N N N N 123.426 133.064 120.556 -13.394 4.354  -0.293 CAE  A1JQT 36  
A1JQT CAC  C31  C 0 1 N N N N N N 124.389 133.531 122.799 -10.962 4.624  -0.796 CAC  A1JQT 37  
A1JQT CAX  C32  C 0 1 N N N N N N 125.857 131.189 121.095 -13.017 1.515  0.080  CAX  A1JQT 38  
A1JQT OAH  O4   O 0 1 N N N N N N 126.878 131.541 121.713 -13.131 0.649  -0.762 OAH  A1JQT 39  
A1JQT CD2  C33  C 0 1 N N N N N N 124.804 130.373 118.930 -14.000 2.723  2.050  CD2  A1JQT 40  
A1JQT CG   C34  C 0 1 N N R N N N 125.462 129.431 117.905 -14.813 2.125  3.225  CG   A1JQT 41  
A1JQT OD1  O5   O 0 1 N N N N N N 125.771 128.172 118.478 -13.992 1.292  4.045  OD1  A1JQT 42  
A1JQT CB   C35  C 0 1 N N N N N N 126.787 130.128 117.669 -15.879 1.286  2.471  CB   A1JQT 43  
A1JQT CA   C36  C 0 1 N N S N N N 127.186 130.745 119.029 -15.102 0.757  1.247  CA   A1JQT 44  
A1JQT NAS  N4   N 0 1 N N N N N N 129.269 131.991 118.731 -17.116 0.019  0.015  NAS  A1JQT 45  
A1JQT CAO  C37  C 0 1 N N N N N N 130.148 133.100 118.372 -17.983 0.027  -1.166 CAO  A1JQT 46  
A1JQT CAY  C38  C 0 1 Y N N N N N 130.245 133.387 116.868 -19.161 -0.882 -0.931 CAY  A1JQT 47  
A1JQT CAK  C39  C 0 1 Y N N N N N 129.942 132.401 115.915 -20.318 -0.378 -0.364 CAK  A1JQT 48  
A1JQT CAM  C40  C 0 1 Y N N N N N 130.060 132.690 114.560 -21.400 -1.205 -0.146 CAM  A1JQT 49  
A1JQT CAJ  C41  C 0 1 Y N N N N N 130.579 134.674 116.445 -19.084 -2.217 -1.289 CAJ  A1JQT 50  
A1JQT CAL  C42  C 0 1 Y N N N N N 130.670 134.961 115.097 -20.159 -3.054 -1.077 CAL  A1JQT 51  
A1JQT CBA  C43  C 0 1 Y N N N N N 130.456 133.959 114.153 -21.327 -2.553 -0.499 CBA  A1JQT 52  
A1JQT CBB  C44  C 0 1 Y N N N N N 130.736 134.233 112.721 -22.483 -3.445 -0.268 CBB  A1JQT 53  
A1JQT SAU  S1   S 0 1 Y N N N N N 129.565 133.905 111.474 -24.160 -3.102 -0.687 SAU  A1JQT 54  
A1JQT CAN  C45  C 0 1 Y N N N N N 130.723 134.485 110.328 -24.637 -4.620 -0.063 CAN  A1JQT 55  
A1JQT NAR  N5   N 0 1 Y N N N N N 131.871 134.892 110.807 -23.613 -5.261 0.392  NAR  A1JQT 56  
A1JQT CAZ  C46  C 0 1 Y N N N N N 131.885 134.736 112.126 -22.442 -4.672 0.296  CAZ  A1JQT 57  
A1JQT CAB  C47  C 0 1 N N N N N N 133.166 135.116 112.826 -21.165 -5.305 0.785  CAB  A1JQT 58  
A1JQT C01  C48  C 0 1 N N N N N N 130.188 136.798 133.513 9.196   1.115  -2.462 C01  A1JQT 59  
A1JQT C02  C49  C 0 1 N N S N N N 131.594 136.717 134.149 9.157   0.932  -0.943 C02  A1JQT 60  
A1JQT C03  C50  C 0 1 N N N N N N 131.961 135.285 134.613 7.948   1.674  -0.371 C03  A1JQT 61  
A1JQT C08  C51  C 0 1 N N N N N N 131.783 137.746 135.259 10.416  1.486  -0.340 C08  A1JQT 62  
A1JQT C09  C52  C 0 1 N N N N N N 132.656 138.776 135.347 11.237  0.841  0.455  C09  A1JQT 63  
A1JQT C33  C53  C 0 1 N N S N N N 135.956 135.580 133.693 13.856  -3.783 0.967  C33  A1JQT 64  
A1JQT C35  C54  C 0 1 N N S N N N 136.333 135.511 135.192 14.720  -3.678 -0.294 C35  A1JQT 65  
A1JQT C37  C55  C 0 1 N N R N N N 135.905 136.818 135.925 14.321  -2.422 -1.073 C37  A1JQT 66  
A1JQT C38  C56  C 0 1 N N N N N N 136.480 136.866 137.349 15.138  -2.342 -2.364 C38  A1JQT 67  
A1JQT C40  C57  C 0 1 N N N N N N 138.638 136.744 138.466 15.648  -0.885 -4.198 C40  A1JQT 68  
A1JQT C41  C58  C 0 1 N N N N N N 139.914 137.573 138.344 17.113  -0.727 -3.787 C41  A1JQT 69  
A1JQT C42  C59  C 0 1 N N N N N N 137.943 137.085 139.785 15.181  0.370  -4.889 C42  A1JQT 70  
A1JQT C43  C60  C 0 1 N N N N N N 137.574 136.240 140.759 14.114  0.997  -4.459 C43  A1JQT 71  
A1JQT C44  C61  C 0 1 N N N N N N 138.980 135.250 138.274 15.512  -2.073 -5.153 C44  A1JQT 72  
A1JQT O12  O6   O 0 1 N N N N N N 130.968 138.895 138.611 13.227  2.274  -1.284 O12  A1JQT 73  
A1JQT O22  O7   O 0 1 N N N N N N 129.799 144.854 136.780 17.661  0.103  1.657  O22  A1JQT 74  
A1JQT O27  O8   O 0 1 N N N N N N 134.143 140.135 132.080 9.833   0.624  2.462  O27  A1JQT 75  
A1JQT O29  O9   O 0 1 N N N N N N 134.424 138.014 133.870 12.287  -1.379 0.561  O29  A1JQT 76  
A1JQT O32  O10  O 0 1 N N N N N N 136.275 137.005 131.685 11.561  -3.820 1.732  O32  A1JQT 77  
A1JQT O34  O11  O 0 1 N N N N N N 136.433 134.452 132.971 14.170  -4.991 1.663  O34  A1JQT 78  
A1JQT O36  O12  O 0 1 N N N N N N 135.751 134.327 135.732 16.097  -3.593 0.077  O36  A1JQT 79  
A1JQT O39  O13  O 0 1 N N N N N N 137.878 137.128 137.322 14.849  -1.114 -3.036 O39  A1JQT 80  
A1JQT O45  O14  O 0 1 N N N N N N 136.297 138.028 135.208 12.930  -2.483 -1.393 O45  A1JQT 81  
A1JQT C60  C62  C 0 1 N N N N N N 131.402 133.023 133.767 5.518   1.546  -0.493 C60  A1JQT 82  
A1JQT C61  C63  C 0 1 N N N N N N 131.499 132.024 132.599 4.250   0.910  -1.004 C61  A1JQT 83  
A1JQT C62  C64  C 0 1 N N N N N N 130.146 131.694 131.913 3.041   1.652  -0.432 C62  A1JQT 84  
A1JQT C63  C65  C 0 1 N N N N N N 129.070 131.024 132.800 1.754   1.007  -0.951 C63  A1JQT 85  
A1JQT C64  C66  C 0 1 N N N N N N 127.681 130.924 132.131 0.545   1.749  -0.379 C64  A1JQT 86  
A1JQT C65  C67  C 0 1 N N N N N N 127.374 129.605 131.400 -0.742  1.104  -0.897 C65  A1JQT 87  
A1JQT HC26 H1   H 0 0 N N N N N N 132.385 139.216 132.610 9.936   -1.408 2.395  HC26 A1JQT 88  
A1JQT H191 H2   H 0 0 N N N N N N 130.610 143.866 133.848 15.625  -2.082 3.250  H191 A1JQT 89  
A1JQT H192 H3   H 0 0 N N N N N N 128.850 143.651 134.137 16.276  -0.508 3.792  H192 A1JQT 90  
A1JQT H251 H4   H 0 0 N N N N N N 132.718 143.291 133.986 10.849  -0.051 5.145  H251 A1JQT 91  
A1JQT H253 H5   H 0 0 N N N N N N 133.697 142.041 134.825 12.501  0.552  4.872  H253 A1JQT 92  
A1JQT H252 H6   H 0 0 N N N N N N 134.134 142.555 133.161 11.133  1.278  3.996  H252 A1JQT 93  
A1JQT HC24 H7   H 0 0 N N N N N N 132.112 141.607 132.263 11.514  -1.661 3.784  HC24 A1JQT 94  
A1JQT H231 H8   H 0 0 N N N N N N 129.602 146.713 137.669 19.666  0.570  1.490  H231 A1JQT 95  
A1JQT H233 H9   H 0 0 N N N N N N 130.789 145.604 138.435 18.567  1.537  0.477  H233 A1JQT 96  
A1JQT H232 H10  H 0 0 N N N N N N 131.179 146.394 136.869 18.646  1.825  2.232  H232 A1JQT 97  
A1JQT H211 H11  H 0 0 N N N N N N 131.117 143.397 137.451 16.164  1.115  0.655  H211 A1JQT 98  
A1JQT H212 H12  H 0 0 N N N N N N 131.615 144.268 135.962 16.243  1.403  2.409  H212 A1JQT 99  
A1JQT HC20 H13  H 0 0 N N N N N N 129.178 142.419 136.105 15.417  -1.250 1.113  HC20 A1JQT 100 
A1JQT HC31 H14  H 0 0 N N N N N N 137.511 136.950 133.287 12.175  -4.678 -0.045 HC31 A1JQT 101 
A1JQT HC30 H15  H 0 0 N N N N N N 136.160 139.029 133.402 11.031  -2.559 -0.580 HC30 A1JQT 102 
A1JQT HC28 H16  H 0 0 N N N N N N 134.412 139.887 134.787 10.306  -1.082 0.185  HC28 A1JQT 103 
A1JQT H181 H17  H 0 0 N N N N N N 130.055 142.082 132.342 13.895  -1.470 4.710  H181 A1JQT 104 
A1JQT H182 H18  H 0 0 N N N N N N 128.911 141.337 133.511 14.157  0.289  4.411  H182 A1JQT 105 
A1JQT H7   H19  H 0 1 N N N N N N 124.958 127.961 130.860 -3.272  0.156  -0.532 H7   A1JQT 106 
A1JQT H8   H20  H 0 1 N N N N N N 126.331 127.753 129.720 -3.259  1.256  -1.932 H8   A1JQT 107 
A1JQT H5   H21  H 0 1 N N N N N N 123.999 129.551 128.982 -4.426  1.887  0.817  H5   A1JQT 108 
A1JQT H6   H22  H 0 1 N N N N N N 123.848 127.768 128.817 -4.413  2.986  -0.583 H6   A1JQT 109 
A1JQT H3   H23  H 0 1 N N N N N N 125.760 127.697 127.310 -5.755  1.352  -1.878 H3   A1JQT 110 
A1JQT H4   H24  H 0 1 N N N N N N 126.067 129.450 127.558 -5.767  0.253  -0.479 H4   A1JQT 111 
A1JQT H10  H25  H 0 1 N N N N N N 126.386 130.344 129.627 -1.918  2.890  -0.636 H10  A1JQT 112 
A1JQT H9   H26  H 0 1 N N N N N N 125.347 130.283 131.091 -1.930  1.790  0.763  H9   A1JQT 113 
A1JQT H1   H27  H 0 1 N N N N N N 123.992 130.020 126.396 -6.922  1.983  0.870  H1   A1JQT 114 
A1JQT H2   H28  H 0 1 N N N N N N 123.566 128.282 126.240 -6.910  3.083  -0.529 H2   A1JQT 115 
A1JQT HC11 H29  H 0 0 N N N N N N 132.552 137.812 137.885 12.786  3.765  0.123  HC11 A1JQT 116 
A1JQT H131 H30  H 0 0 N N N N N N 129.943 138.095 136.370 10.426  3.609  -0.066 H131 A1JQT 117 
A1JQT H132 H31  H 0 0 N N N N N N 130.833 136.612 136.857 10.874  3.060  -1.710 H132 A1JQT 118 
A1JQT H143 H32  H 0 0 N N N N N N 133.563 140.533 138.256 10.869  2.840  2.172  H143 A1JQT 119 
A1JQT H142 H33  H 0 0 N N N N N N 134.361 139.078 137.570 12.130  1.967  3.076  H142 A1JQT 120 
A1JQT H141 H34  H 0 0 N N N N N N 134.350 140.617 136.644 12.523  3.494  2.249  H141 A1JQT 121 
A1JQT HC15 H35  H 0 0 N N N N N N 131.382 141.301 137.517 14.375  1.367  0.322  HC15 A1JQT 122 
A1JQT HN1  H36  H 0 1 N N N N N N 132.173 134.507 132.650 6.763   0.294  -1.466 HN1  A1JQT 123 
A1JQT HC17 H37  H 0 0 N N N N N N 130.752 139.999 133.950 13.257  -1.824 2.424  HC17 A1JQT 124 
A1JQT HAA1 H38  H 0 0 N N N N N N 125.474 127.880 124.785 -8.251  1.449  -1.825 HAA1 A1JQT 125 
A1JQT HAA2 H39  H 0 0 N N N N N N 126.091 129.544 125.060 -8.264  0.349  -0.425 HAA2 A1JQT 126 
A1JQT HNAT H40  H 0 0 N N N N N N 125.411 131.143 123.792 -10.800 0.974  -1.089 HNAT A1JQT 127 
A1JQT HCBE H41  H 0 0 N N N N N N 123.872 130.385 121.359 -11.602 2.773  1.066  HCBE A1JQT 128 
A1JQT HAD2 H42  H 0 0 N N N N N N 122.456 131.765 123.611 -13.230 2.499  -2.283 HAD2 A1JQT 129 
A1JQT HAD1 H43  H 0 0 N N N N N N 121.754 133.144 122.698 -12.614 4.055  -2.888 HAD1 A1JQT 130 
A1JQT HAD3 H44  H 0 0 N N N N N N 121.733 131.494 121.989 -11.498 2.691  -2.641 HAD3 A1JQT 131 
A1JQT HAE3 H45  H 0 0 N N N N N N 122.849 133.995 120.657 -13.198 4.737  0.709  HAE3 A1JQT 132 
A1JQT HAE2 H46  H 0 0 N N N N N N 124.389 133.280 120.070 -13.655 5.181  -0.953 HAE2 A1JQT 133 
A1JQT HAE1 H47  H 0 0 N N N N N N 122.860 132.346 119.944 -14.220 3.645  -0.255 HAE1 A1JQT 134 
A1JQT HAC3 H48  H 0 0 N N N N N N 124.585 133.133 123.805 -10.070 4.124  -1.175 HAC3 A1JQT 135 
A1JQT HAC2 H49  H 0 0 N N N N N N 125.341 133.804 122.321 -11.187 5.488  -1.421 HAC2 A1JQT 136 
A1JQT HAC1 H50  H 0 0 N N N N N N 123.749 134.422 122.876 -10.786 4.953  0.229  HAC1 A1JQT 137 
A1JQT HD22 H51  H 0 0 N N N N N N 124.332 131.229 118.425 -12.992 2.979  2.377  HD22 A1JQT 138 
A1JQT HD21 H52  H 0 0 N N N N N N 124.050 129.836 119.524 -14.502 3.602  1.647  HD21 A1JQT 139 
A1JQT HG   H53  H 0 1 N N N N N N 124.867 129.359 116.983 -15.282 2.912  3.816  HG   A1JQT 140 
A1JQT HOD1 H54  H 0 0 N N N N N N 124.967 127.694 118.646 -13.251 1.756  4.460  HOD1 A1JQT 141 
A1JQT HB1  H55  H 0 1 N N N N N N 127.547 129.405 117.339 -16.231 0.463  3.093  HB1  A1JQT 142 
A1JQT HB2  H56  H 0 1 N N N N N N 126.676 130.915 116.909 -16.711 1.914  2.154  HB2  A1JQT 143 
A1JQT HA   H57  H 0 1 N N N N N N 127.865 130.045 119.538 -14.750 -0.257 1.441  HA   A1JQT 144 
A1JQT HNAS H58  H 0 0 N N N N N N 129.692 131.106 118.923 -17.350 -0.523 0.784  HNAS A1JQT 145 
A1JQT HAO2 H59  H 0 0 N N N N N N 131.158 132.869 118.742 -18.337 1.041  -1.350 HAO2 A1JQT 146 
A1JQT HAO1 H60  H 0 0 N N N N N N 129.774 134.007 118.869 -17.420 -0.323 -2.032 HAO1 A1JQT 147 
A1JQT HCAK H61  H 0 0 N N N N N N 129.618 131.421 116.234 -20.374 0.666  -0.091 HCAK A1JQT 148 
A1JQT HCAM H62  H 0 0 N N N N N N 129.844 131.929 113.824 -22.302 -0.810 0.298  HCAM A1JQT 149 
A1JQT HCAJ H63  H 0 0 N N N N N N 130.767 135.448 117.174 -18.179 -2.603 -1.735 HCAJ A1JQT 150 
A1JQT HCAL H64  H 0 0 N N N N N N 130.907 135.964 114.774 -20.098 -4.095 -1.356 HCAL A1JQT 151 
A1JQT HCAN H65  H 0 0 N N N N N N 130.509 134.510 109.270 -25.652 -4.988 -0.046 HCAN A1JQT 152 
A1JQT HAB1 H66  H 0 0 N N N N N N 133.897 135.472 112.086 -20.668 -5.808 -0.045 HAB1 A1JQT 153 
A1JQT HAB3 H67  H 0 0 N N N N N N 132.963 135.915 113.554 -20.508 -4.534 1.187  HAB3 A1JQT 154 
A1JQT HAB2 H68  H 0 0 N N N N N N 133.572 134.238 113.349 -21.394 -6.030 1.565  HAB2 A1JQT 155 
A1JQT H012 H69  H 0 0 N N N N N N 129.984 137.834 133.204 9.310   2.173  -2.698 H012 A1JQT 156 
A1JQT H011 H70  H 0 0 N N N N N N 130.145 136.138 132.634 10.038  0.558  -2.873 H011 A1JQT 157 
A1JQT H013 H71  H 0 0 N N N N N N 129.434 136.479 134.248 8.268   0.743  -2.897 H013 A1JQT 158 
A1JQT HC02 H72  H 0 0 N N N N N N 132.309 136.977 133.355 9.078   -0.129 -0.707 HC02 A1JQT 159 
A1JQT H032 H73  H 0 0 N N N N N N 131.280 135.004 135.430 7.982   2.718  -0.683 H032 A1JQT 160 
A1JQT H031 H74  H 0 0 N N N N N N 132.995 135.300 134.987 7.969   1.618  0.717  H031 A1JQT 161 
A1JQT HC33 H75  H 0 0 N N N N N N 134.857 135.581 133.643 14.049  -2.927 1.614  HC33 A1JQT 162 
A1JQT HC35 H76  H 0 0 N N N N N N 137.429 135.438 135.257 14.564  -4.559 -0.916 HC35 A1JQT 163 
A1JQT HC37 H77  H 0 0 N N N N N N 134.808 136.802 136.010 14.516  -1.539 -0.464 HC37 A1JQT 164 
A1JQT H381 H78  H 0 0 N N N N N N 135.975 137.663 137.915 16.201  -2.383 -2.125 H381 A1JQT 165 
A1JQT H382 H79  H 0 0 N N N N N N 136.304 135.898 137.841 14.879  -3.180 -3.011 H382 A1JQT 166 
A1JQT H411 H80  H 0 0 N N N N N N 140.580 137.349 139.190 17.210  0.119  -3.107 H411 A1JQT 167 
A1JQT H413 H81  H 0 0 N N N N N N 140.424 137.325 137.401 17.450  -1.635 -3.287 H413 A1JQT 168 
A1JQT H412 H82  H 0 0 N N N N N N 139.658 138.643 138.352 17.722  -0.552 -4.674 H412 A1JQT 169 
A1JQT HC42 H83  H 0 0 N N N N N N 137.723 138.129 139.952 15.727  0.754  -5.738 HC42 A1JQT 170 
A1JQT H432 H84  H 0 0 N N N N N N 137.087 136.618 141.646 13.738  1.855  -4.996 H432 A1JQT 171 
A1JQT H431 H85  H 0 0 N N N N N N 137.764 135.182 140.656 13.610  0.655  -3.567 H431 A1JQT 172 
A1JQT H442 H86  H 0 0 N N N N N N 139.570 134.895 139.132 16.121  -1.898 -6.039 H442 A1JQT 173 
A1JQT H441 H87  H 0 0 N N N N N N 138.050 134.667 138.203 15.849  -2.981 -4.653 H441 A1JQT 174 
A1JQT H443 H88  H 0 0 N N N N N N 139.564 135.123 137.350 14.468  -2.186 -5.446 H443 A1JQT 175 
A1JQT HO12 H89  H 0 0 N N N N N N 131.509 139.400 139.207 13.278  2.839  -2.067 HO12 A1JQT 176 
A1JQT HO27 H90  H 0 0 N N N N N N 134.614 139.326 131.920 9.120   0.740  1.819  HO27 A1JQT 177 
A1JQT HO32 H91  H 0 0 N N N N N N 136.589 137.851 131.388 10.612  -3.829 1.549  HO32 A1JQT 178 
A1JQT HO34 H92  H 0 0 N N N N N N 136.116 133.656 133.381 13.654  -5.126 2.469  HO34 A1JQT 179 
A1JQT HO36 H93  H 0 0 N N N N N N 135.968 134.260 136.655 16.417  -4.354 0.580  HO36 A1JQT 180 
A1JQT H94  H94  H 0 1 N N N N N N 131.925 131.086 132.985 4.229   0.966  -2.093 H94  A1JQT 181 
A1JQT H95  H95  H 0 1 N N N N N N 132.173 132.448 131.840 4.217   -0.134 -0.693 H95  A1JQT 182 
A1JQT H18  H96  H 0 1 N N N N N N 129.726 132.636 131.531 3.062   1.597  0.656  H18  A1JQT 183 
A1JQT H11  H97  H 0 1 N N N N N N 130.354 131.018 131.071 3.075   2.697  -0.743 H11  A1JQT 184 
A1JQT H12  H98  H 0 1 N N N N N N 129.409 130.007 133.048 1.733   1.062  -2.039 H12  A1JQT 185 
A1JQT H13  H99  H 0 1 N N N N N N 128.968 131.612 133.724 1.721   -0.037 -0.639 H13  A1JQT 186 
A1JQT H15  H100 H 0 1 N N N N N N 127.602 131.741 131.398 0.566   1.694  0.710  H15  A1JQT 187 
A1JQT H14  H101 H 0 1 N N N N N N 126.920 131.059 132.914 0.579   2.793  -0.690 H14  A1JQT 188 
A1JQT H17  H102 H 0 1 N N N N N N 127.202 128.812 132.143 -0.775  0.060  -0.586 H17  A1JQT 189 
A1JQT H16  H103 H 0 1 N N N N N N 128.232 129.335 130.767 -0.763  1.159  -1.986 H16  A1JQT 190 
# 
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 
A1JQT CAN NAR  DOUB Y N 1   
A1JQT CAN SAU  SING Y N 2   
A1JQT NAR CAZ  SING Y N 3   
A1JQT SAU CBB  SING Y N 4   
A1JQT CAZ CBB  DOUB Y N 5   
A1JQT CAZ CAB  SING N N 6   
A1JQT CBB CBA  SING N N 7   
A1JQT CBA CAM  DOUB Y N 8   
A1JQT CBA CAL  SING Y N 9   
A1JQT CAM CAK  SING Y N 10  
A1JQT CAL CAJ  DOUB Y N 11  
A1JQT CAK CAY  DOUB Y N 12  
A1JQT CAJ CAY  SING Y N 13  
A1JQT CAY CAO  SING N N 14  
A1JQT CB  CG   SING N N 15  
A1JQT CB  CA   SING N N 16  
A1JQT CG  OD1  SING N N 17  
A1JQT CG  CD2  SING N N 18  
A1JQT CAO NAS  SING N N 19  
A1JQT O   C    DOUB N N 20  
A1JQT NAS C    SING N N 21  
A1JQT C   CA   SING N N 22  
A1JQT CD2 N    SING N N 23  
A1JQT CA  N    SING N N 24  
A1JQT N   CAX  SING N N 25  
A1JQT CAE CBG  SING N N 26  
A1JQT CAX OAH  DOUB N N 27  
A1JQT CAX CBE  SING N N 28  
A1JQT CBE CBG  SING N N 29  
A1JQT CBE NAT  SING N N 30  
A1JQT CBG CAD  SING N N 31  
A1JQT CBG CAC  SING N N 32  
A1JQT NAT CAV  SING N N 33  
A1JQT OAF CAV  DOUB N N 34  
A1JQT CAV CAA  SING N N 35  
A1JQT CAA C1   SING N N 36  
A1JQT C1  C2   SING N N 37  
A1JQT C2  C3   SING N N 38  
A1JQT C3  C4   SING N N 39  
A1JQT C4  C5   SING N N 40  
A1JQT C5  C65  SING N N 41  
A1JQT C65 C64  SING N N 42  
A1JQT O32 C31  SING N N 43  
A1JQT C62 C61  SING N N 44  
A1JQT C62 C63  SING N N 45  
A1JQT O27 C26  SING N N 46  
A1JQT C64 C63  SING N N 47  
A1JQT C61 C60  SING N N 48  
A1JQT O34 C33  SING N N 49  
A1JQT C26 C24  SING N N 50  
A1JQT C26 C28  SING N N 51  
A1JQT C31 C33  SING N N 52  
A1JQT C31 C30  SING N N 53  
A1JQT C24 C25  SING N N 54  
A1JQT C24 C17  SING N N 55  
A1JQT C18 C17  SING N N 56  
A1JQT C18 C19  SING N N 57  
A1JQT C01 C02  SING N N 58  
A1JQT N1  C60  SING N N 59  
A1JQT N1  C03  SING N N 60  
A1JQT C33 C35  SING N N 61  
A1JQT C60 O1   DOUB N N 62  
A1JQT O29 C30  SING N N 63  
A1JQT O29 C28  SING N N 64  
A1JQT C30 O45  SING N N 65  
A1JQT C17 C16  SING N N 66  
A1JQT C02 C03  SING N N 67  
A1JQT C02 C08  SING N N 68  
A1JQT C19 C20  SING N N 69  
A1JQT C28 C09  SING N N 70  
A1JQT C35 O36  SING N N 71  
A1JQT C35 C37  SING N N 72  
A1JQT O45 C37  SING N N 73  
A1JQT C08 C09  DOUB N N 74  
A1JQT C08 C13  SING N N 75  
A1JQT C09 C10  SING N N 76  
A1JQT C16 C20  SING N N 77  
A1JQT C16 C15  DOUB N E 78  
A1JQT C20 C21  SING N N 79  
A1JQT C37 C38  SING N N 80  
A1JQT C21 O22  SING N N 81  
A1JQT C13 C11  SING N N 82  
A1JQT C15 C10  SING N N 83  
A1JQT C10 C14  SING N N 84  
A1JQT C10 C11  SING N N 85  
A1JQT O22 C23  SING N N 86  
A1JQT O39 C38  SING N N 87  
A1JQT O39 C40  SING N N 88  
A1JQT C11 O12  SING N N 89  
A1JQT C44 C40  SING N N 90  
A1JQT C41 C40  SING N N 91  
A1JQT C40 C42  SING N N 92  
A1JQT C42 C43  DOUB N N 93  
A1JQT C26 HC26 SING N N 94  
A1JQT C19 H191 SING N N 95  
A1JQT C19 H192 SING N N 96  
A1JQT C25 H251 SING N N 97  
A1JQT C25 H253 SING N N 98  
A1JQT C25 H252 SING N N 99  
A1JQT C24 HC24 SING N N 100 
A1JQT C23 H231 SING N N 101 
A1JQT C23 H233 SING N N 102 
A1JQT C23 H232 SING N N 103 
A1JQT C21 H211 SING N N 104 
A1JQT C21 H212 SING N N 105 
A1JQT C20 HC20 SING N N 106 
A1JQT C31 HC31 SING N N 107 
A1JQT C30 HC30 SING N N 108 
A1JQT C28 HC28 SING N N 109 
A1JQT C18 H181 SING N N 110 
A1JQT C18 H182 SING N N 111 
A1JQT C4  H7   SING N N 112 
A1JQT C4  H8   SING N N 113 
A1JQT C3  H5   SING N N 114 
A1JQT C3  H6   SING N N 115 
A1JQT C2  H3   SING N N 116 
A1JQT C2  H4   SING N N 117 
A1JQT C5  H10  SING N N 118 
A1JQT C5  H9   SING N N 119 
A1JQT C1  H1   SING N N 120 
A1JQT C1  H2   SING N N 121 
A1JQT C11 HC11 SING N N 122 
A1JQT C13 H131 SING N N 123 
A1JQT C13 H132 SING N N 124 
A1JQT C14 H143 SING N N 125 
A1JQT C14 H142 SING N N 126 
A1JQT C14 H141 SING N N 127 
A1JQT C15 HC15 SING N N 128 
A1JQT N1  HN1  SING N N 129 
A1JQT C17 HC17 SING N N 130 
A1JQT CAA HAA1 SING N N 131 
A1JQT CAA HAA2 SING N N 132 
A1JQT NAT HNAT SING N N 133 
A1JQT CBE HCBE SING N N 134 
A1JQT CAD HAD2 SING N N 135 
A1JQT CAD HAD1 SING N N 136 
A1JQT CAD HAD3 SING N N 137 
A1JQT CAE HAE3 SING N N 138 
A1JQT CAE HAE2 SING N N 139 
A1JQT CAE HAE1 SING N N 140 
A1JQT CAC HAC3 SING N N 141 
A1JQT CAC HAC2 SING N N 142 
A1JQT CAC HAC1 SING N N 143 
A1JQT CD2 HD22 SING N N 144 
A1JQT CD2 HD21 SING N N 145 
A1JQT CG  HG   SING N N 146 
A1JQT OD1 HOD1 SING N N 147 
A1JQT CB  HB1  SING N N 148 
A1JQT CB  HB2  SING N N 149 
A1JQT CA  HA   SING N N 150 
A1JQT NAS HNAS SING N N 151 
A1JQT CAO HAO2 SING N N 152 
A1JQT CAO HAO1 SING N N 153 
A1JQT CAK HCAK SING N N 154 
A1JQT CAM HCAM SING N N 155 
A1JQT CAJ HCAJ SING N N 156 
A1JQT CAL HCAL SING N N 157 
A1JQT CAN HCAN SING N N 158 
A1JQT CAB HAB1 SING N N 159 
A1JQT CAB HAB3 SING N N 160 
A1JQT CAB HAB2 SING N N 161 
A1JQT C01 H012 SING N N 162 
A1JQT C01 H011 SING N N 163 
A1JQT C01 H013 SING N N 164 
A1JQT C02 HC02 SING N N 165 
A1JQT C03 H032 SING N N 166 
A1JQT C03 H031 SING N N 167 
A1JQT C33 HC33 SING N N 168 
A1JQT C35 HC35 SING N N 169 
A1JQT C37 HC37 SING N N 170 
A1JQT C38 H381 SING N N 171 
A1JQT C38 H382 SING N N 172 
A1JQT C41 H411 SING N N 173 
A1JQT C41 H413 SING N N 174 
A1JQT C41 H412 SING N N 175 
A1JQT C42 HC42 SING N N 176 
A1JQT C43 H432 SING N N 177 
A1JQT C43 H431 SING N N 178 
A1JQT C44 H442 SING N N 179 
A1JQT C44 H441 SING N N 180 
A1JQT C44 H443 SING N N 181 
A1JQT O12 HO12 SING N N 182 
A1JQT O27 HO27 SING N N 183 
A1JQT O32 HO32 SING N N 184 
A1JQT O34 HO34 SING N N 185 
A1JQT O36 HO36 SING N N 186 
A1JQT C61 H94  SING N N 187 
A1JQT C61 H95  SING N N 188 
A1JQT C62 H18  SING N N 189 
A1JQT C62 H11  SING N N 190 
A1JQT C63 H12  SING N N 191 
A1JQT C63 H13  SING N N 192 
A1JQT C64 H15  SING N N 193 
A1JQT C64 H14  SING N N 194 
A1JQT C65 H17  SING N N 195 
A1JQT C65 H16  SING N N 196 
# 
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 
A1JQT InChI            InChI                1.06  "InChI=1S/C67H103N5O14S/c1-12-66(8,9)84-37-50-56(78)57(79)58(80)64(85-50)86-59-54-47(31-51(74)67(54,10)32-48-44(36-83-11)28-29-46(48)40(3)55(59)77)39(2)33-68-52(75)22-20-18-16-14-13-15-17-19-21-23-53(76)71-61(65(5,6)7)63(82)72-35-45(73)30-49(72)62(81)69-34-42-24-26-43(27-25-42)60-41(4)70-38-87-60/h12,24-27,32,38-40,44-46,49-51,55-59,61,64,73-74,77-80H,1,13-23,28-31,33-37H2,2-11H3,(H,68,75)(H,69,81)(H,71,76)/b48-32-/t39-,40-,44-,45-,46+,49+,50-,51+,55-,56-,57+,58-,59-,61-,64-,67+/m1/s1" 
A1JQT InChIKey         InChI                1.06  HOVSLWLDSKIRRP-RCFYOAIOSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                
A1JQT SMILES_CANONICAL CACTVS               3.385 "COC[C@H]\1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)/C=C\12)[C@H](C)CNC(=O)CCCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C"                                                                                                                                                                                                                                                                              
A1JQT SMILES           CACTVS               3.385 "COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CNC(=O)CCCCCCCCCCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C"                                                                                                                                                                                                                                                                                                    
A1JQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCCC(=O)NC[C@@H](C)C4=C5[C@H]([C@@H]([C@@H]([C@@H]\6CC[C@@H](/C6=C/[C@]5([C@H](C4)O)C)COC)C)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(C)(C)C=C)O)O)O)O"                                                                                                                                                                                                                                                                    
A1JQT SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCCCC(=O)NCC(C)C4=C5C(C(C(C6CCC(C6=CC5(C(C4)O)C)COC)C)O)OC7C(C(C(C(O7)COC(C)(C)C=C)O)O)O)O"                                                                                                                                                                                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JQT 
_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}'-[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]tridecanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JQT "Create component" 2025-09-30 PDBE 
A1JQT "Initial release"  2025-12-03 RCSB 
# 
