data_A1JM8
# 
_chem_comp.id                                    A1JM8 
_chem_comp.name                                  "~{N}-[(2~{S})-1-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H47 Cl N8 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-18 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        739.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JM8 
_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        9SAF 
_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 
A1JM8 C4   C1  C  0 1 N N N N N N 153.633 144.233 203.741 -8.661  1.982  -1.721 C4   A1JM8 1  
A1JM8 C5   C2  C  0 1 Y N N N N N 151.572 145.127 205.027 -8.789  -0.267 -0.553 C5   A1JM8 2  
A1JM8 C6   C3  C  0 1 Y N N N N N 151.107 145.239 206.303 -9.220  -1.538 -0.707 C6   A1JM8 3  
A1JM8 C10  C4  C  0 1 N N N N N N 148.895 144.427 208.401 -11.058 -3.864 0.546  C10  A1JM8 4  
A1JM8 N12  N1  N  0 1 Y N N N N N 148.347 147.345 206.323 -7.710  -3.416 1.770  N12  A1JM8 5  
A1JM8 C13  C5  C  0 1 Y N N N N N 149.538 146.986 205.907 -7.687  -2.506 0.844  C13  A1JM8 6  
A1JM8 C15  C6  C  0 1 N N N N N N 149.723 149.015 204.457 -5.247  -2.196 0.900  C15  A1JM8 7  
A1JM8 C20  C7  C  0 1 N N N N N N 149.995 148.971 199.670 -0.396  -1.505 0.638  C20  A1JM8 8  
A1JM8 C21  C8  C  0 1 N N N N N N 151.077 149.051 198.613 0.769   -0.695 0.064  C21  A1JM8 9  
A1JM8 C22  C9  C  0 1 N N N N N N 150.768 148.172 197.429 2.090   -1.259 0.589  C22  A1JM8 10 
A1JM8 C24  C10 C  0 1 N N N N N N 149.247 146.290 196.773 4.576   -1.013 0.541  C24  A1JM8 11 
A1JM8 C26  C11 C  0 1 N N N N N N 148.911 144.207 195.455 7.062   -0.767 0.492  C26  A1JM8 12 
A1JM8 C1   C12 C  0 1 N N N N N N 154.590 143.515 206.620 -10.227 0.631  -3.896 C1   A1JM8 13 
A1JM8 C14  C13 C  0 1 N N S N N N 150.414 147.728 204.910 -6.569  -1.632 0.374  C14  A1JM8 14 
A1JM8 C16  C14 C  0 1 N N N N N N 150.445 149.478 203.219 -4.100  -1.398 0.334  C16  A1JM8 15 
A1JM8 C19  C15 C  0 1 N N N N N N 150.335 149.858 200.834 -1.717  -0.941 0.112  C19  A1JM8 16 
A1JM8 C2   C16 C  0 1 Y N N N N N 153.291 144.148 206.227 -9.779  -0.045 -2.626 C2   A1JM8 17 
A1JM8 C23  C17 C  0 1 N N N N N N 150.091 146.898 197.862 3.255   -0.449 0.015  C23  A1JM8 18 
A1JM8 C25  C18 C  0 1 N N N N N N 149.928 145.149 196.061 5.741   -0.203 -0.033 C25  A1JM8 19 
A1JM8 C27  C19 C  0 1 N N N N N N 149.367 142.779 195.496 8.209   0.030  -0.073 C27  A1JM8 20 
A1JM8 C3   C20 C  0 1 Y N N N N N 152.848 144.489 204.990 -9.089  0.539  -1.648 C3   A1JM8 21 
A1JM8 C30  C21 C  0 1 N N S N N N 148.729 140.458 195.757 10.592  0.488  -0.295 C30  A1JM8 22 
A1JM8 C31  C22 C  0 1 N N N N N N 147.505 139.665 196.169 10.832  1.722  0.576  C31  A1JM8 23 
A1JM8 C32  C23 C  0 1 N N N N N N 149.168 140.044 194.360 11.835  -0.364 -0.313 C32  A1JM8 24 
A1JM8 C35  C24 C  0 1 N N S N N N 150.093 138.389 192.893 14.201  -0.684 -0.799 C35  A1JM8 25 
A1JM8 C36  C25 C  0 1 N N N N N N 151.611 138.351 192.752 15.159  -0.169 -1.879 C36  A1JM8 26 
A1JM8 C37  C26 C  0 1 N N N N N N 152.007 137.575 191.508 15.610  1.245  -1.498 C37  A1JM8 27 
A1JM8 C38  C27 C  0 1 N N N N N N 151.466 136.188 191.599 16.215  1.215  -0.119 C38  A1JM8 28 
A1JM8 C41  C28 C  0 1 N N N N N N 149.443 137.067 192.541 14.882  -0.610 0.542  C41  A1JM8 29 
A1JM8 C44  C29 C  0 1 N N S N N N 150.861 145.623 203.962 -8.114  0.190  0.713  C44  A1JM8 30 
A1JM8 C45  C30 C  0 1 Y N N N N N 150.392 144.673 202.942 -8.169  1.695  0.769  C45  A1JM8 31 
A1JM8 C46  C31 C  0 1 Y N N N N N 150.504 143.307 203.127 -7.111  2.443  0.288  C46  A1JM8 32 
A1JM8 C47  C32 C  0 1 Y N N N N N 150.144 142.429 202.126 -7.161  3.824  0.338  C47  A1JM8 33 
A1JM8 C48  C33 C  0 1 Y N N N N N 149.666 142.927 200.940 -8.270  4.456  0.871  C48  A1JM8 34 
A1JM8 C50  C34 C  0 1 Y N N N N N 149.542 144.275 200.730 -9.329  3.707  1.352  C50  A1JM8 35 
A1JM8 C51  C35 C  0 1 Y N N N N N 149.905 145.146 201.736 -9.280  2.326  1.296  C51  A1JM8 36 
A1JM8 C9   C36 C  0 1 Y N N N N N 148.921 145.569 207.455 -9.642  -3.463 0.869  C9   A1JM8 37 
A1JM8 N11  N2  N  0 1 Y N N N N N 147.961 146.446 207.303 -8.864  -3.994 1.784  N11  A1JM8 38 
A1JM8 N18  N3  N  0 1 N N N N N N 149.767 149.388 202.084 -2.832  -1.716 0.662  N18  A1JM8 39 
A1JM8 N29  N4  N  0 1 N N N N N N 148.423 141.875 195.755 9.477   -0.288 0.255  N29  A1JM8 40 
A1JM8 N34  N5  N  0 1 N N N N N N 149.674 138.818 194.215 12.993  0.144  -0.781 N34  A1JM8 41 
A1JM8 N40  N6  N  0 1 N N N N N N 150.260 136.056 192.195 15.821  0.316  0.795  N40  A1JM8 42 
A1JM8 N43  N7  N  0 1 N N N N N N 150.630 146.863 203.742 -6.705  -0.229 0.832  N43  A1JM8 43 
A1JM8 N8   N8  N  0 1 Y N N N N N 149.954 145.860 206.590 -8.929  -2.494 0.280  N8   A1JM8 44 
A1JM8 O17  O1  O  0 1 N N N N N N 151.607 149.858 203.260 -4.318  -0.470 -0.415 O17  A1JM8 45 
A1JM8 O28  O2  O  0 1 N N N N N N 150.539 142.479 195.324 7.991   0.959  -0.822 O28  A1JM8 46 
A1JM8 O33  O3  O  0 1 N N N N N N 149.094 140.836 193.437 11.794  -1.506 0.092  O33  A1JM8 47 
A1JM8 O39  O4  O  0 1 N N N N N N 152.038 135.219 191.125 17.075  2.019  0.170  O39  A1JM8 48 
A1JM8 O42  O5  O  0 1 N N N N N N 148.231 136.950 192.551 14.577  -1.401 1.408  O42  A1JM8 49 
A1JM8 S7   S1  S  0 1 Y N N N N N 152.174 144.589 207.462 -10.087 -1.728 -2.211 S7   A1JM8 50 
A1JM8 CL49 CL1 CL 0 0 N N N N N N 149.198 141.827 199.681 -8.334  6.190  0.936  CL49 A1JM8 51 
A1JM8 H1   H1  H  0 1 N N N N N N 154.283 145.095 203.533 -7.581  2.033  -1.864 H1   A1JM8 52 
A1JM8 H2   H2  H  0 1 N N N N N N 154.250 143.332 203.874 -9.161  2.467  -2.559 H2   A1JM8 53 
A1JM8 H3   H3  H  0 1 N N N N N N 152.942 144.083 202.898 -8.930  2.488  -0.794 H3   A1JM8 54 
A1JM8 H4   H4  H  0 1 N N N N N N 147.945 144.431 208.955 -11.749 -3.284 1.158  H4   A1JM8 55 
A1JM8 H5   H5  H  0 1 N N N N N N 148.989 143.485 207.841 -11.258 -3.673 -0.508 H5   A1JM8 56 
A1JM8 H6   H6  H  0 1 N N N N N N 149.732 144.518 209.109 -11.192 -4.925 0.755  H6   A1JM8 57 
A1JM8 H7   H7  H  0 1 N N N N N N 149.791 149.780 205.245 -5.232  -2.133 1.988  H7   A1JM8 58 
A1JM8 H8   H8  H  0 1 N N N N N N 148.665 148.818 204.228 -5.150  -3.238 0.595  H8   A1JM8 59 
A1JM8 H9   H9  H  0 1 N N N N N N 149.038 149.295 199.235 -0.298  -2.547 0.333  H9   A1JM8 60 
A1JM8 H10  H10 H  0 1 N N N N N N 149.906 147.932 200.020 -0.381  -1.442 1.726  H10  A1JM8 61 
A1JM8 H11  H11 H  0 1 N N N N N N 152.032 148.730 199.055 0.754   -0.758 -1.024 H11  A1JM8 62 
A1JM8 H12  H12 H  0 1 N N N N N N 151.164 150.093 198.270 0.672   0.347  0.369  H12  A1JM8 63 
A1JM8 H13  H13 H  0 1 N N N N N N 151.706 147.923 196.912 2.105   -1.196 1.677  H13  A1JM8 64 
A1JM8 H14  H14 H  0 1 N N N N N N 150.104 148.716 196.741 2.188   -2.301 0.284  H14  A1JM8 65 
A1JM8 H15  H15 H  0 1 N N N N N N 149.012 147.072 196.036 4.591   -0.950 1.629  H15  A1JM8 66 
A1JM8 H16  H16 H  0 1 N N N N N N 148.315 145.916 197.221 4.673   -2.055 0.236  H16  A1JM8 67 
A1JM8 H17  H17 H  0 1 N N N N N N 148.742 144.495 194.407 7.077   -0.705 1.581  H17  A1JM8 68 
A1JM8 H18  H18 H  0 1 N N N N N N 147.969 144.294 196.016 7.159   -1.809 0.188  H18  A1JM8 69 
A1JM8 H19  H19 H  0 1 N N N N N N 154.636 143.421 207.715 -10.771 -0.082 -4.516 H19  A1JM8 70 
A1JM8 H20  H20 H  0 1 N N N N N N 154.664 142.517 206.163 -10.880 1.469  -3.650 H20  A1JM8 71 
A1JM8 H21  H21 H  0 1 N N N N N N 155.424 144.141 206.270 -9.356  0.996  -4.440 H21  A1JM8 72 
A1JM8 H22  H22 H  0 1 N N N N N N 151.376 147.977 205.381 -6.547  -1.643 -0.715 H22  A1JM8 73 
A1JM8 H23  H23 H  0 1 N N N N N N 151.429 149.897 200.938 -1.814  0.101  0.417  H23  A1JM8 74 
A1JM8 H24  H24 H  0 1 N N N N N N 149.950 150.868 200.631 -1.732  -1.004 -0.976 H24  A1JM8 75 
A1JM8 H25  H25 H  0 1 N N N N N N 149.446 147.118 198.726 3.240   -0.512 -1.073 H25  A1JM8 76 
A1JM8 H26  H26 H  0 1 N N N N N N 150.863 146.172 198.156 3.158   0.593  0.320  H26  A1JM8 77 
A1JM8 H27  H27 H  0 1 N N N N N N 150.549 144.595 196.780 5.726   -0.266 -1.121 H27  A1JM8 78 
A1JM8 H28  H28 H  0 1 N N N N N N 150.566 145.553 195.261 5.643   0.839  0.272  H28  A1JM8 79 
A1JM8 H29  H29 H  0 1 N N N N N N 149.546 140.251 196.464 10.351  0.801  -1.311 H29  A1JM8 80 
A1JM8 H30  H30 H  0 1 N N N N N N 147.193 139.969 197.179 11.073  1.409  1.592  H30  A1JM8 81 
A1JM8 H31  H31 H  0 1 N N N N N N 146.687 139.858 195.459 11.662  2.299  0.167  H31  A1JM8 82 
A1JM8 H32  H32 H  0 1 N N N N N N 147.746 138.592 196.167 9.933   2.338  0.589  H32  A1JM8 83 
A1JM8 H33  H33 H  0 1 N N N N N N 149.725 139.130 192.169 13.932  -1.718 -1.014 H33  A1JM8 84 
A1JM8 H34  H34 H  0 1 N N N N N N 152.045 137.863 193.637 16.026  -0.826 -1.943 H34  A1JM8 85 
A1JM8 H35  H35 H  0 1 N N N N N N 151.994 139.379 192.675 14.646  -0.145 -2.841 H35  A1JM8 86 
A1JM8 H36  H36 H  0 1 N N N N N N 153.104 137.537 191.432 16.353  1.596  -2.214 H36  A1JM8 87 
A1JM8 H37  H37 H  0 1 N N N N N N 151.595 138.073 190.618 14.751  1.916  -1.504 H37  A1JM8 88 
A1JM8 H38  H38 H  0 1 N N N N N N 149.917 145.522 204.518 -8.667  -0.208 1.564  H38  A1JM8 89 
A1JM8 H39  H39 H  0 1 N N N N N N 150.877 142.924 204.065 -6.245  1.950  -0.128 H39  A1JM8 90 
A1JM8 H40  H40 H  0 1 N N N N N N 150.237 141.363 202.274 -6.334  4.408  -0.037 H40  A1JM8 91 
A1JM8 H41  H41 H  0 1 N N N N N N 149.165 144.650 199.790 -10.195 4.200  1.768  H41  A1JM8 92 
A1JM8 H42  H42 H  0 1 N N N N N N 149.808 146.210 201.581 -10.106 1.741  1.671  H42  A1JM8 93 
A1JM8 H43  H43 H  0 1 N N N N N N 148.850 148.990 202.089 -2.657  -2.459 1.261  H43  A1JM8 94 
A1JM8 H44  H44 H  0 1 N N N N N N 147.490 142.178 195.951 9.652   -1.030 0.854  H44  A1JM8 95 
A1JM8 H45  H45 H  0 1 N N N N N N 149.763 138.207 195.001 13.026  1.058  -1.105 H45  A1JM8 96 
A1JM8 H46  H46 H  0 1 N N N N N N 149.949 135.127 192.396 16.230  0.335  1.674  H46  A1JM8 97 
A1JM8 H47  H47 H  0 1 N N N N N N 151.412 147.229 203.238 -6.100  0.383  0.306  H47  A1JM8 98 
# 
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 
A1JM8 O39  C38 DOUB N N 1   
A1JM8 C37  C38 SING N N 2   
A1JM8 C37  C36 SING N N 3   
A1JM8 C38  N40 SING N N 4   
A1JM8 N40  C41 SING N N 5   
A1JM8 C41  O42 DOUB N N 6   
A1JM8 C41  C35 SING N N 7   
A1JM8 C36  C35 SING N N 8   
A1JM8 C35  N34 SING N N 9   
A1JM8 O33  C32 DOUB N N 10  
A1JM8 N34  C32 SING N N 11  
A1JM8 C32  C30 SING N N 12  
A1JM8 O28  C27 DOUB N N 13  
A1JM8 C26  C27 SING N N 14  
A1JM8 C26  C25 SING N N 15  
A1JM8 C27  N29 SING N N 16  
A1JM8 N29  C30 SING N N 17  
A1JM8 C30  C31 SING N N 18  
A1JM8 C25  C24 SING N N 19  
A1JM8 C24  C23 SING N N 20  
A1JM8 C22  C23 SING N N 21  
A1JM8 C22  C21 SING N N 22  
A1JM8 C21  C20 SING N N 23  
A1JM8 C20  C19 SING N N 24  
A1JM8 CL49 C48 SING N N 25  
A1JM8 C50  C48 DOUB Y N 26  
A1JM8 C50  C51 SING Y N 27  
A1JM8 C19  N18 SING N N 28  
A1JM8 C48  C47 SING Y N 29  
A1JM8 C51  C45 DOUB Y N 30  
A1JM8 N18  C16 SING N N 31  
A1JM8 C47  C46 DOUB Y N 32  
A1JM8 C45  C46 SING Y N 33  
A1JM8 C45  C44 SING N N 34  
A1JM8 C16  O17 DOUB N N 35  
A1JM8 C16  C15 SING N N 36  
A1JM8 C4   C3  SING N N 37  
A1JM8 N43  C44 SING N N 38  
A1JM8 N43  C14 SING N N 39  
A1JM8 C44  C5  SING N N 40  
A1JM8 C15  C14 SING N N 41  
A1JM8 C14  C13 SING N N 42  
A1JM8 C3   C5  SING Y N 43  
A1JM8 C3   C2  DOUB Y N 44  
A1JM8 C5   C6  DOUB Y N 45  
A1JM8 C13  N12 DOUB Y N 46  
A1JM8 C13  N8  SING Y N 47  
A1JM8 C2   C1  SING N N 48  
A1JM8 C2   S7  SING Y N 49  
A1JM8 C6   N8  SING N N 50  
A1JM8 C6   S7  SING Y N 51  
A1JM8 N12  N11 SING Y N 52  
A1JM8 N8   C9  SING Y N 53  
A1JM8 N11  C9  DOUB Y N 54  
A1JM8 C9   C10 SING N N 55  
A1JM8 C4   H1  SING N N 56  
A1JM8 C4   H2  SING N N 57  
A1JM8 C4   H3  SING N N 58  
A1JM8 C10  H4  SING N N 59  
A1JM8 C10  H5  SING N N 60  
A1JM8 C10  H6  SING N N 61  
A1JM8 C15  H7  SING N N 62  
A1JM8 C15  H8  SING N N 63  
A1JM8 C20  H9  SING N N 64  
A1JM8 C20  H10 SING N N 65  
A1JM8 C21  H11 SING N N 66  
A1JM8 C21  H12 SING N N 67  
A1JM8 C22  H13 SING N N 68  
A1JM8 C22  H14 SING N N 69  
A1JM8 C24  H15 SING N N 70  
A1JM8 C24  H16 SING N N 71  
A1JM8 C26  H17 SING N N 72  
A1JM8 C26  H18 SING N N 73  
A1JM8 C1   H19 SING N N 74  
A1JM8 C1   H20 SING N N 75  
A1JM8 C1   H21 SING N N 76  
A1JM8 C14  H22 SING N N 77  
A1JM8 C19  H23 SING N N 78  
A1JM8 C19  H24 SING N N 79  
A1JM8 C23  H25 SING N N 80  
A1JM8 C23  H26 SING N N 81  
A1JM8 C25  H27 SING N N 82  
A1JM8 C25  H28 SING N N 83  
A1JM8 C30  H29 SING N N 84  
A1JM8 C31  H30 SING N N 85  
A1JM8 C31  H31 SING N N 86  
A1JM8 C31  H32 SING N N 87  
A1JM8 C35  H33 SING N N 88  
A1JM8 C36  H34 SING N N 89  
A1JM8 C36  H35 SING N N 90  
A1JM8 C37  H36 SING N N 91  
A1JM8 C37  H37 SING N N 92  
A1JM8 C44  H38 SING N N 93  
A1JM8 C46  H39 SING N N 94  
A1JM8 C47  H40 SING N N 95  
A1JM8 C50  H41 SING N N 96  
A1JM8 C51  H42 SING N N 97  
A1JM8 N18  H43 SING N N 98  
A1JM8 N29  H44 SING N N 99  
A1JM8 N34  H45 SING N N 100 
A1JM8 N40  H46 SING N N 101 
A1JM8 N43  H47 SING N N 102 
# 
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 
A1JM8 InChI            InChI                1.06  "InChI=1S/C36H47ClN8O5S/c1-20-22(3)51-36-31(20)32(24-12-14-25(37)15-13-24)40-27(33-44-43-23(4)45(33)36)19-30(48)38-18-10-8-6-5-7-9-11-28(46)39-21(2)34(49)41-26-16-17-29(47)42-35(26)50/h12-15,21,26-27,32,40H,5-11,16-19H2,1-4H3,(H,38,48)(H,39,46)(H,41,49)(H,42,47,50)/t21-,26-,27-,32-/m0/s1" 
A1JM8 InChIKey         InChI                1.06  OOIYQWHOPKEWJX-COYZCZGYSA-N                                                                                                                                                                                                                                                                       
A1JM8 SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)CCCCCCCCNC(=O)C[C@@H]1N[C@@H](c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[C@H]5CCC(=O)NC5=O"                                                                                                                                                                                       
A1JM8 SMILES           CACTVS               3.385 "C[CH](NC(=O)CCCCCCCCNC(=O)C[CH]1N[CH](c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[CH]5CCC(=O)NC5=O"                                                                                                                                                                                             
A1JM8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H]4CCC(=O)NC4=O)c5ccc(cc5)Cl)C"                                                                                                                                                                                           
A1JM8 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(NC(c3n2c(nn3)C)CC(=O)NCCCCCCCCC(=O)NC(C)C(=O)NC4CCC(=O)NC4=O)c5ccc(cc5)Cl)C"                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JM8 
_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})-1-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JM8 "Create component" 2025-08-18 PDBE 
A1JM8 "Initial release"  2025-10-01 RCSB 
# 
