data_A1JHI
# 
_chem_comp.id                                    A1JHI 
_chem_comp.name                                  "(2~{S},4~{R})-1-[(2~{S})-2-[(5~{S})-5-[3-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propyl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1-methylindazol-6-yl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H63 N15 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-17 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        970.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHI 
_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        9RKN 
_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 
A1JHI C1   C1  C 0 1 N N N N N N -1.345 -3.043  -20.587 9.361   4.470  0.903  C1   A1JHI 1   
A1JHI C2   C2  C 0 1 N N N N N N -1.904 -2.235  -21.752 7.954   4.209  1.444  C2   A1JHI 2   
A1JHI C3   C3  C 0 1 N N N N N N -1.096 -0.966  -21.986 7.160   5.516  1.454  C3   A1JHI 3   
A1JHI C4   C4  C 0 1 N N S N N N -3.432 -1.942  -21.659 7.245   3.188  0.551  C4   A1JHI 4   
A1JHI C5   C5  C 0 1 N N N N N N -4.191 -3.049  -20.921 7.956   1.862  0.641  C5   A1JHI 5   
A1JHI C8   C6  C 0 1 N N N N N N -5.258 -3.778  -23.067 7.402   1.322  -1.747 C8   A1JHI 6   
A1JHI C11  C7  C 0 1 N N N N N N -6.430 -5.648  -22.158 8.594   -0.754 -1.949 C11  A1JHI 7   
A1JHI C12  C8  C 0 1 N N S N N N -5.721 -4.953  -20.984 8.803   -0.187 -0.529 C12  A1JHI 8   
A1JHI C20  C9  C 0 1 Y N N N N N -4.941 -11.521 -19.858 14.764  -4.329 -0.439 C20  A1JHI 9   
A1JHI C13  C10 C 0 1 N N N N N N -4.756 -5.904  -20.285 10.267  0.080  -0.294 C13  A1JHI 10  
A1JHI C60  C11 C 0 1 N N N N N N 4.368  -6.505  -13.979 -14.851 -0.207 2.980  C60  A1JHI 11  
A1JHI C16  C12 C 0 1 N N N N N N -4.408 -7.476  -18.459 12.577  -0.674 -0.111 C16  A1JHI 12  
A1JHI C17  C13 C 0 1 Y N N N N N -4.615 -8.894  -18.928 13.347  -1.966 -0.217 C17  A1JHI 13  
A1JHI C18  C14 C 0 1 Y N N N N N -3.944 -9.955  -18.322 13.852  -2.364 -1.448 C18  A1JHI 14  
A1JHI C19  C15 C 0 1 Y N N N N N -4.100 -11.255 -18.776 14.552  -3.530 -1.567 C19  A1JHI 15  
A1JHI C21  C16 C 0 1 Y N N N N N -5.346 -12.656 -20.604 15.445  -5.599 -0.208 C21  A1JHI 16  
A1JHI C24  C17 C 0 1 Y N N N N N -5.613 -10.446 -20.462 14.247  -3.925 0.808  C24  A1JHI 17  
A1JHI C25  C18 C 0 1 Y N N N N N -5.456 -9.149  -20.006 13.536  -2.731 0.899  C25  A1JHI 18  
A1JHI C26  C19 C 0 1 N N N N N N -7.181 -10.273 -22.445 14.274  -4.879 3.141  C26  A1JHI 19  
A1JHI C30  C20 C 0 1 Y N N N N N -4.155 1.120   -19.911 3.697   2.997  1.052  C30  A1JHI 20  
A1JHI C31  C21 C 0 1 Y N N N N N -3.550 -0.108  -19.880 4.760   3.274  0.258  C31  A1JHI 21  
A1JHI C32  C22 C 0 1 N N N N N N -2.859 -0.623  -18.656 4.655   3.758  -1.163 C32  A1JHI 22  
A1JHI C33  C23 C 0 1 N N N N N N -3.229 0.227   -17.440 3.225   4.265  -1.395 C33  A1JHI 23  
A1JHI C34  C24 C 0 1 N N S N N N -3.174 1.723   -17.726 2.224   3.212  -0.913 C34  A1JHI 24  
A1JHI C35  C25 C 0 1 N N N N N N -3.459 2.570   -16.494 0.816   3.601  -1.369 C35  A1JHI 25  
A1JHI C36  C26 C 0 1 N N N N N N -2.761 2.115   -15.227 -0.166  2.489  -0.996 C36  A1JHI 26  
A1JHI C37  C27 C 0 1 N N N N N N -2.516 3.200   -14.199 -1.574  2.877  -1.453 C37  A1JHI 27  
A1JHI C39  C28 C 0 1 N N N N N N -0.899 3.951   -12.460 -2.666  1.711  0.336  C39  A1JHI 28  
A1JHI C40  C29 C 0 1 N N N N N N -1.042 3.923   -10.955 -2.805  0.252  0.819  C40  A1JHI 29  
A1JHI C41  C30 C 0 1 N N N N N N -0.267 2.845   -10.223 -3.711  -0.576 -0.117 C41  A1JHI 30  
A1JHI C43  C31 C 0 1 N N S N N N -1.148 0.887   -11.571 -4.600  0.796  -1.864 C43  A1JHI 31  
A1JHI C44  C32 C 0 1 N N N N N N -1.808 0.024   -10.513 -5.931  1.107  -2.552 C44  A1JHI 32  
A1JHI C45  C33 C 0 1 N N N N N N -2.167 1.803   -12.232 -3.838  2.034  -1.725 C45  A1JHI 33  
A1JHI C46  C34 C 0 1 Y N N N N N 1.296  1.322   -11.232 -5.982  -0.666 -0.628 C46  A1JHI 34  
A1JHI C48  C35 C 0 1 Y N N N N N 3.493  1.751   -10.866 -6.959  -2.584 -1.451 C48  A1JHI 35  
A1JHI C49  C36 C 0 1 Y N N N N N 3.859  0.604   -11.534 -8.126  -2.272 -0.773 C49  A1JHI 36  
A1JHI C50  C37 C 0 1 Y N N N N N 2.828  -0.165  -12.045 -8.158  -1.107 -0.004 C50  A1JHI 37  
A1JHI C52  C38 C 0 1 Y N N N N N 3.121  -1.438  -12.736 -9.385  -0.729 0.741  C52  A1JHI 38  
A1JHI C55  C39 C 0 1 Y N N N N N 4.208  -3.061  -13.427 -11.349 -0.720 1.541  C55  A1JHI 39  
A1JHI C57  C40 C 0 1 N N S N N N 5.271  -4.055  -13.839 -12.773 -1.061 1.893  C57  A1JHI 40  
A1JHI C58  C41 C 0 1 N N N N N N 6.626  -3.476  -13.399 -12.816 -2.419 2.596  C58  A1JHI 41  
A1JHI C59  C42 C 0 1 N N N N N N 5.031  -5.419  -13.137 -13.344 0.015  2.820  C59  A1JHI 42  
A1JHI C61  C43 C 0 1 N N N N N N 5.122  -6.733  -15.264 -15.550 0.136  1.662  C61  A1JHI 43  
A1JHI C62  C44 C 0 1 Y N N N N N 5.272  -5.422  -15.967 -14.838 -0.582 0.531  C62  A1JHI 44  
A1JHI C64  C45 C 0 1 Y N N N N N 5.437  -3.597  -17.645 -14.112 -1.656 -1.610 C64  A1JHI 45  
A1JHI C65  C46 C 0 1 Y N N N N N 5.383  -3.138  -16.331 -13.183 -1.738 -0.610 C65  A1JHI 46  
A1JHI C66  C47 C 0 1 Y N N N N N 5.287  -4.201  -15.367 -13.613 -1.112 0.627  C66  A1JHI 47  
A1JHI C67  C48 C 0 1 N N N N N N 5.431  -1.743  -16.014 -11.913 -2.381 -0.767 C67  A1JHI 48  
A1JHI C70  C49 C 0 1 N N N N N N -4.231 2.079   -18.770 2.261   3.132  0.619  C70  A1JHI 49  
A1JHI C9   C50 C 0 1 N N R N N N -6.559 -4.555  -23.210 7.275   -0.076 -2.404 C9   A1JHI 50  
A1JHI N15  N1  N 0 1 N N N N N N -5.225 -6.542  -19.218 11.153  -0.934 -0.340 N15  A1JHI 51  
A1JHI N22  N2  N 0 1 Y N N N N N -6.180 -12.326 -21.569 15.332  -5.887 1.057  N22  A1JHI 52  
A1JHI N23  N3  N 0 1 Y N N N N N -6.342 -10.974 -21.482 14.601  -4.891 1.713  N23  A1JHI 53  
A1JHI N27  N4  N 0 1 Y N N N N N -3.798 -0.630  -21.099 5.858   3.031  0.995  N27  A1JHI 54  
A1JHI N28  N5  N 0 1 Y N N N N N -4.523 0.220   -21.857 5.475   2.633  2.162  N28  A1JHI 55  
A1JHI N29  N6  N 0 1 Y N N N N N -4.737 1.289   -21.130 4.187   2.599  2.221  N29  A1JHI 56  
A1JHI N38  N7  N 0 1 N N N N N N -1.524 2.775   -13.158 -2.517  1.809  -1.094 N38  A1JHI 57  
A1JHI N42  N8  N 0 1 N N N N N N -0.011 1.654   -11.028 -4.872  0.158  -0.556 N42  A1JHI 58  
A1JHI N47  N9  N 0 1 Y N N N N N 2.223  2.139   -10.700 -5.920  -1.771 -1.358 N47  A1JHI 59  
A1JHI N51  N10 N 0 1 Y N N N N N 1.535  0.172   -11.910 -7.076  -0.334 0.039  N51  A1JHI 60  
A1JHI N53  N11 N 0 1 Y N N N N N 2.245  -2.088  -13.455 -9.542  0.330  1.491  N53  A1JHI 61  
A1JHI N56  N12 N 0 1 Y N N N N N 4.375  -2.023  -12.691 -10.552 -1.412 0.765  N56  A1JHI 62  
A1JHI N68  N13 N 0 1 N N N N N N 5.442  -0.637  -15.720 -10.905 -2.890 -0.891 N68  A1JHI 63  
A1JHI N69  N14 N 0 1 N N N N N N 5.532  -2.880  -18.777 -13.945 -2.173 -2.883 N69  A1JHI 64  
A1JHI N7   N15 N 0 1 N N N N N N -4.992 -3.859  -21.629 8.046   1.070  -0.445 N7   A1JHI 65  
A1JHI O10  O1  O 0 1 N N N N N N -7.678 -3.716  -22.919 6.138   -0.778 -1.898 O10  A1JHI 66  
A1JHI O14  O2  O 0 1 N N N N N N -3.620 -6.072  -20.714 10.649  1.208  -0.063 O14  A1JHI 67  
A1JHI O54  O3  O 0 1 Y N N N N N 2.980  -3.204  -13.933 -10.661 0.348  1.958  O54  A1JHI 68  
A1JHI O6   O4  O 0 1 N N N N N N -4.128 -3.131  -19.707 8.446   1.508  1.692  O6   A1JHI 69  
A1JHI S63  S1  S 0 1 Y N N N N N 5.371  -5.327  -17.695 -15.502 -0.831 -1.075 S63  A1JHI 70  
A1JHI H1C  H1  H 0 1 N N N N N N -1.950 -3.951  -20.446 9.832   5.262  1.485  H1C  A1JHI 71  
A1JHI H1B  H2  H 0 1 N N N N N N -0.304 -3.326  -20.803 9.955   3.560  0.981  H1B  A1JHI 72  
A1JHI H1A  H3  H 0 1 N N N N N N -1.376 -2.435  -19.671 9.297   4.775  -0.141 H1A  A1JHI 73  
A1JHI H2   H4  H 0 1 N N N N N N -1.770 -2.856  -22.650 8.022   3.817  2.459  H2   A1JHI 74  
A1JHI H3A  H5  H 0 1 N N N N N N -1.525 -0.408  -22.831 7.092   5.908  0.439  H3A  A1JHI 75  
A1JHI H3C  H6  H 0 1 N N N N N N -1.125 -0.341  -21.081 6.157   5.330  1.839  H3C  A1JHI 76  
A1JHI H3B  H7  H 0 1 N N N N N N -0.053 -1.232  -22.214 7.665   6.243  2.090  H3B  A1JHI 77  
A1JHI H4   H8  H 0 1 N N N N N N -3.803 -1.958  -22.695 7.259   3.538  -0.481 H4   A1JHI 78  
A1JHI H8B  H9  H 0 1 N N N N N N -5.382 -2.734  -23.389 8.025   1.973  -2.359 H8B  A1JHI 79  
A1JHI H8A  H10 H 0 1 N N N N N N -4.450 -4.247  -23.647 6.416   1.765  -1.606 H8A  A1JHI 80  
A1JHI H11B H11 H 0 0 N N N N N N -7.421 -6.016  -21.854 9.419   -0.470 -2.603 H11B A1JHI 81  
A1JHI H11A H12 H 0 0 N N N N N N -5.828 -6.487  -22.537 8.484   -1.838 -1.919 H11A A1JHI 82  
A1JHI H12  H13 H 0 1 N N N N N N -6.463 -4.568  -20.269 8.432   -0.896 0.211  H12  A1JHI 83  
A1JHI H60A H14 H 0 0 N N N N N N 4.347  -7.442  -13.404 -15.041 -1.251 3.232  H60A A1JHI 84  
A1JHI H60B H15 H 0 0 N N N N N N 3.339  -6.197  -14.216 -15.233 0.435  3.774  H60B A1JHI 85  
A1JHI H16A H16 H 0 0 N N N N N N -3.348 -7.209  -18.584 12.714  -0.250 0.884  H16A A1JHI 86  
A1JHI H16B H17 H 0 0 N N N N N N -4.680 -7.407  -17.395 12.943  0.029  -0.859 H16B A1JHI 87  
A1JHI H18  H18 H 0 1 N N N N N N -3.291 -9.760  -17.484 13.690  -1.746 -2.318 H18  A1JHI 88  
A1JHI H19  H19 H 0 1 N N N N N N -3.571 -12.063 -18.292 14.941  -3.834 -2.528 H19  A1JHI 89  
A1JHI H21  H20 H 0 1 N N N N N N -5.013 -13.664 -20.406 15.953  -6.193 -0.953 H21  A1JHI 90  
A1JHI H25  H21 H 0 1 N N N N N N -5.984 -8.338  -20.485 13.136  -2.411 1.849  H25  A1JHI 91  
A1JHI H26C H22 H 0 0 N N N N N N -7.598 -10.995 -23.163 15.062  -4.364 3.690  H26C A1JHI 92  
A1JHI H26B H23 H 0 0 N N N N N N -8.002 -9.767  -21.916 13.327  -4.359 3.292  H26B A1JHI 93  
A1JHI H26A H24 H 0 0 N N N N N N -6.577 -9.528  -22.983 14.187  -5.903 3.503  H26A A1JHI 94  
A1JHI H32B H25 H 0 0 N N N N N N -3.165 -1.664  -18.478 5.364   4.570  -1.328 H32B A1JHI 95  
A1JHI H32A H26 H 0 0 N N N N N N -1.771 -0.582  -18.810 4.870   2.938  -1.848 H32A A1JHI 96  
A1JHI H33A H27 H 0 0 N N N N N N -4.251 -0.034  -17.127 3.074   5.191  -0.841 H33A A1JHI 97  
A1JHI H33B H28 H 0 0 N N N N N N -2.526 -0.001  -16.625 3.074   4.449  -2.459 H33B A1JHI 98  
A1JHI H34  H29 H 0 1 N N N N N N -2.179 1.979   -18.119 2.487   2.241  -1.334 H34  A1JHI 99  
A1JHI H35A H30 H 0 0 N N N N N N -3.140 3.601   -16.708 0.519   4.528  -0.880 H35A A1JHI 100 
A1JHI H35B H31 H 0 0 N N N N N N -4.544 2.552   -16.311 0.811   3.743  -2.450 H35B A1JHI 101 
A1JHI H36B H32 H 0 0 N N N N N N -3.381 1.336   -14.758 0.132   1.561  -1.486 H36B A1JHI 102 
A1JHI H36A H33 H 0 0 N N N N N N -1.787 1.688   -15.510 -0.161  2.346  0.084  H36A A1JHI 103 
A1JHI H37A H34 H 0 0 N N N N N N -2.132 4.094   -14.711 -1.871  3.804  -0.963 H37A A1JHI 104 
A1JHI H37B H35 H 0 0 N N N N N N -3.468 3.442   -13.704 -1.579  3.019  -2.533 H37B A1JHI 105 
A1JHI H39B H36 H 0 0 N N N N N N 0.173  3.968   -12.705 -3.554  2.267  0.637  H39B A1JHI 106 
A1JHI H39A H37 H 0 0 N N N N N N -1.376 4.869   -12.835 -1.793  2.157  0.812  H39A A1JHI 107 
A1JHI H40A H38 H 0 0 N N N N N N -0.706 4.897   -10.569 -1.817  -0.207 0.854  H40A A1JHI 108 
A1JHI H40B H39 H 0 0 N N N N N N -2.108 3.784   -10.723 -3.233  0.248  1.822  H40B A1JHI 109 
A1JHI H41A H40 H 0 0 N N N N N N 0.700  3.266   -9.909  -3.134  -0.877 -0.991 H41A A1JHI 110 
A1JHI H41B H41 H 0 0 N N N N N N -0.843 2.546   -9.335  -4.039  -1.471 0.411  H41B A1JHI 111 
A1JHI H43  H42 H 0 1 N N N N N N -0.760 0.213   -12.349 -4.035  0.101  -2.485 H43  A1JHI 112 
A1JHI H44A H43 H 0 0 N N N N N N -2.648 -0.528  -10.961 -5.742  1.474  -3.560 H44A A1JHI 113 
A1JHI H44B H44 H 0 0 N N N N N N -1.073 -0.689  -10.111 -6.534  0.200  -2.603 H44B A1JHI 114 
A1JHI H44C H45 H 0 0 N N N N N N -2.182 0.663   -9.700  -6.465  1.867  -1.982 H44C A1JHI 115 
A1JHI H45A H46 H 0 0 N N N N N N -2.880 1.189   -12.801 -3.689  2.471  -2.712 H45A A1JHI 116 
A1JHI H45B H47 H 0 0 N N N N N N -2.704 2.359   -11.450 -4.407  2.734  -1.113 H45B A1JHI 117 
A1JHI H48  H48 H 0 1 N N N N N N 4.274  2.372   -10.453 -6.901  -3.478 -2.055 H48  A1JHI 118 
A1JHI H49  H49 H 0 1 N N N N N N 4.894  0.320   -11.653 -8.992  -2.914 -0.839 H49  A1JHI 119 
A1JHI H58A H50 H 0 0 N N N N N N 7.431  -4.171  -13.681 -12.218 -2.376 3.507  H58A A1JHI 120 
A1JHI H58B H51 H 0 0 N N N N N N 6.788  -2.507  -13.893 -13.848 -2.664 2.851  H58B A1JHI 121 
A1JHI H58C H52 H 0 0 N N N N N N 6.628  -3.336  -12.308 -12.414 -3.185 1.933  H58C A1JHI 122 
A1JHI H59A H53 H 0 0 N N N N N N 6.007  -5.802  -12.805 -13.165 1.000  2.389  H59A A1JHI 123 
A1JHI H59B H54 H 0 0 N N N N N N 4.391  -5.237  -12.261 -12.861 -0.050 3.795  H59B A1JHI 124 
A1JHI H61B H55 H 0 0 N N N N N N 6.115  -7.150  -15.042 -16.589 -0.188 1.704  H61B A1JHI 125 
A1JHI H61A H56 H 0 0 N N N N N N 4.564  -7.434  -15.902 -15.506 1.213  1.495  H61A A1JHI 126 
A1JHI H70B H57 H 0 0 N N N N N N -5.230 2.024   -18.312 1.693   2.264  0.955  H70B A1JHI 127 
A1JHI H70A H58 H 0 0 N N N N N N -4.052 3.100   -19.138 1.832   4.040  1.044  H70A A1JHI 128 
A1JHI H9   H59 H 0 1 N N N N N N -6.632 -4.998  -24.214 7.231   0.005  -3.490 H9   A1JHI 129 
A1JHI H15  H60 H 0 1 N N N N N N -6.167 -6.375  -18.928 10.849  -1.836 -0.524 H15  A1JHI 130 
A1JHI H69B H62 H 0 0 N N N N N N 5.553  -3.498  -19.563 -13.123 -2.633 -3.116 H69B A1JHI 131 
A1JHI H69A H63 H 0 0 N N N N N N 4.742  -2.271  -18.853 -14.650 -2.075 -3.542 H69A A1JHI 132 
A1JHI H10  H64 H 0 1 N N N N N N -8.481 -4.215  -23.013 5.294   -0.339 -2.074 H10  A1JHI 133 
# 
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 
A1JHI C1  C2   SING N N 1   
A1JHI C2  C3   SING N N 2   
A1JHI C2  C4   SING N N 3   
A1JHI C4  C5   SING N N 4   
A1JHI C5  O6   DOUB N N 5   
A1JHI C5  N7   SING N N 6   
A1JHI N7  C8   SING N N 7   
A1JHI C8  C9   SING N N 8   
A1JHI C9  O10  SING N N 9   
A1JHI C9  C11  SING N N 10  
A1JHI C11 C12  SING N N 11  
A1JHI C12 C13  SING N N 12  
A1JHI C13 O14  DOUB N N 13  
A1JHI C13 N15  SING N N 14  
A1JHI N15 C16  SING N N 15  
A1JHI C16 C17  SING N N 16  
A1JHI C17 C18  DOUB Y N 17  
A1JHI C18 C19  SING Y N 18  
A1JHI C19 C20  DOUB Y N 19  
A1JHI C20 C21  SING Y N 20  
A1JHI C21 N22  DOUB Y N 21  
A1JHI N22 N23  SING Y N 22  
A1JHI N23 C24  SING Y N 23  
A1JHI C24 C25  DOUB Y N 24  
A1JHI N23 C26  SING N N 25  
A1JHI C4  N27  SING N N 26  
A1JHI N27 N28  SING Y N 27  
A1JHI N28 N29  DOUB Y N 28  
A1JHI N29 C30  SING Y N 29  
A1JHI C30 C31  DOUB Y N 30  
A1JHI C31 C32  SING N N 31  
A1JHI C32 C33  SING N N 32  
A1JHI C33 C34  SING N N 33  
A1JHI C34 C35  SING N N 34  
A1JHI C35 C36  SING N N 35  
A1JHI C36 C37  SING N N 36  
A1JHI C37 N38  SING N N 37  
A1JHI N38 C39  SING N N 38  
A1JHI C39 C40  SING N N 39  
A1JHI C40 C41  SING N N 40  
A1JHI C41 N42  SING N N 41  
A1JHI N42 C43  SING N N 42  
A1JHI C43 C44  SING N N 43  
A1JHI C43 C45  SING N N 44  
A1JHI N42 C46  SING N N 45  
A1JHI C46 N47  DOUB Y N 46  
A1JHI N47 C48  SING Y N 47  
A1JHI C48 C49  DOUB Y N 48  
A1JHI C49 C50  SING Y N 49  
A1JHI C50 N51  DOUB Y N 50  
A1JHI C50 C52  SING N N 51  
A1JHI C52 N53  DOUB Y N 52  
A1JHI N53 O54  SING Y N 53  
A1JHI O54 C55  SING Y N 54  
A1JHI C55 N56  DOUB Y N 55  
A1JHI C55 C57  SING N N 56  
A1JHI C57 C58  SING N N 57  
A1JHI C57 C59  SING N N 58  
A1JHI C59 C60  SING N N 59  
A1JHI C60 C61  SING N N 60  
A1JHI C61 C62  SING N N 61  
A1JHI C62 S63  SING Y N 62  
A1JHI S63 C64  SING Y N 63  
A1JHI C64 C65  DOUB Y N 64  
A1JHI C65 C66  SING Y N 65  
A1JHI C65 C67  SING N N 66  
A1JHI C67 N68  TRIP N N 67  
A1JHI C64 N69  SING N N 68  
A1JHI C34 C70  SING N N 69  
A1JHI C12 N7   SING N N 70  
A1JHI C25 C17  SING Y N 71  
A1JHI C31 N27  SING Y N 72  
A1JHI C45 N38  SING N N 73  
A1JHI N51 C46  SING Y N 74  
A1JHI N56 C52  SING Y N 75  
A1JHI C66 C57  SING N N 76  
A1JHI C24 C20  SING Y N 77  
A1JHI C70 C30  SING N N 78  
A1JHI C66 C62  DOUB Y N 79  
A1JHI C1  H1C  SING N N 80  
A1JHI C1  H1B  SING N N 81  
A1JHI C1  H1A  SING N N 82  
A1JHI C2  H2   SING N N 83  
A1JHI C3  H3A  SING N N 84  
A1JHI C3  H3C  SING N N 85  
A1JHI C3  H3B  SING N N 86  
A1JHI C4  H4   SING N N 87  
A1JHI C8  H8B  SING N N 88  
A1JHI C8  H8A  SING N N 89  
A1JHI C11 H11B SING N N 90  
A1JHI C11 H11A SING N N 91  
A1JHI C12 H12  SING N N 92  
A1JHI C60 H60A SING N N 93  
A1JHI C60 H60B SING N N 94  
A1JHI C16 H16A SING N N 95  
A1JHI C16 H16B SING N N 96  
A1JHI C18 H18  SING N N 97  
A1JHI C19 H19  SING N N 98  
A1JHI C21 H21  SING N N 99  
A1JHI C25 H25  SING N N 100 
A1JHI C26 H26C SING N N 101 
A1JHI C26 H26B SING N N 102 
A1JHI C26 H26A SING N N 103 
A1JHI C32 H32B SING N N 104 
A1JHI C32 H32A SING N N 105 
A1JHI C33 H33A SING N N 106 
A1JHI C33 H33B SING N N 107 
A1JHI C34 H34  SING N N 108 
A1JHI C35 H35A SING N N 109 
A1JHI C35 H35B SING N N 110 
A1JHI C36 H36B SING N N 111 
A1JHI C36 H36A SING N N 112 
A1JHI C37 H37A SING N N 113 
A1JHI C37 H37B SING N N 114 
A1JHI C39 H39B SING N N 115 
A1JHI C39 H39A SING N N 116 
A1JHI C40 H40A SING N N 117 
A1JHI C40 H40B SING N N 118 
A1JHI C41 H41A SING N N 119 
A1JHI C41 H41B SING N N 120 
A1JHI C43 H43  SING N N 121 
A1JHI C44 H44A SING N N 122 
A1JHI C44 H44B SING N N 123 
A1JHI C44 H44C SING N N 124 
A1JHI C45 H45A SING N N 125 
A1JHI C45 H45B SING N N 126 
A1JHI C48 H48  SING N N 127 
A1JHI C49 H49  SING N N 128 
A1JHI C58 H58A SING N N 129 
A1JHI C58 H58B SING N N 130 
A1JHI C58 H58C SING N N 131 
A1JHI C59 H59A SING N N 132 
A1JHI C59 H59B SING N N 133 
A1JHI C61 H61B SING N N 134 
A1JHI C61 H61A SING N N 135 
A1JHI C70 H70B SING N N 136 
A1JHI C70 H70A SING N N 137 
A1JHI C9  H9   SING N N 138 
A1JHI N15 H15  SING N N 139 
A1JHI N69 H69B SING N N 140 
A1JHI N69 H69A SING N N 141 
A1JHI O10 H10  SING N N 142 
# 
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 
A1JHI InChI            InChI                1.06  "InChI=1S/C50H63N15O4S/c1-29(2)43(47(68)64-28-34(66)23-40(64)46(67)54-25-32-11-13-33-26-55-61(5)39(33)22-32)65-38-14-12-31(21-37(38)58-60-65)9-7-18-62-19-8-20-63(30(3)27-62)49-53-17-15-36(56-49)45-57-48(69-59-45)50(4)16-6-10-41-42(50)35(24-51)44(52)70-41/h11,13,15,17,22,26,29-31,34,40,43,66H,6-10,12,14,16,18-21,23,25,27-28,52H2,1-5H3,(H,54,67)/t30-,31?,34+,40+,43-,50+/m1/s1" 
A1JHI InChIKey         InChI                1.06  BLVMQMPRWNDEDM-PLLZFGPZSA-N                                                                                                                                                                                                                                                                                                                                                               
A1JHI SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](n1nnc2C[C@@H](CCCN3CCCN([C@@H](C)C3)c4nccc(n4)c5noc(n5)[C@@]6(C)CCCc7sc(N)c(C#N)c67)CCc12)C(=O)N8C[C@H](O)C[C@H]8C(=O)NCc9ccc%10cnn(C)c%10c9"                                                                                                                                                                                                                                 
A1JHI SMILES           CACTVS               3.385 "CC(C)[CH](n1nnc2C[CH](CCCN3CCCN([CH](C)C3)c4nccc(n4)c5noc(n5)[C]6(C)CCCc7sc(N)c(C#N)c67)CCc12)C(=O)N8C[CH](O)C[CH]8C(=O)NCc9ccc%10cnn(C)c%10c9"                                                                                                                                                                                                                                          
A1JHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN(CCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)CCC[C@H]6CCc7c(nnn7[C@@H](C(C)C)C(=O)N8C[C@@H](C[C@H]8C(=O)NCc9ccc1cnn(c1c9)C)O)C6"                                                                                                                                                                                                                                        
A1JHI SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)CCCC6CCc7c(nnn7C(C(C)C)C(=O)N8CC(CC8C(=O)NCc9ccc1cnn(c1c9)C)O)C6"                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JHI 
_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~{S},4~{R})-1-[(2~{S})-2-[(5~{S})-5-[3-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propyl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1-methylindazol-6-yl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JHI "Create component" 2025-06-17 PDBE 
A1JHI "Initial release"  2025-11-12 RCSB 
# 
