data_A1I1M
# 
_chem_comp.id                                    A1I1M 
_chem_comp.name                                  "2-[1-methyl-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{H}-indole-6-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-07 
_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                        454.527 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1M 
_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        9I9Q 
_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 
A1I1M C1  C1  C 0 1 Y N N N N N 6.170  -32.987 5.407  -6.311 -1.301 -0.681 C1  A1I1M 1  
A1I1M C2  C2  C 0 1 Y N N N N N 5.082  -32.917 4.532  -6.603 -2.390 -1.491 C2  A1I1M 2  
A1I1M C3  C3  C 0 1 Y N N N N N 3.854  -32.459 4.972  -5.890 -3.564 -1.355 C3  A1I1M 3  
A1I1M N6  N1  N 0 1 Y N N N N N 2.399  -36.588 15.915 5.097  0.880  -0.576 N6  A1I1M 4  
A1I1M C7  C4  C 0 1 N N N N N N 7.161  -32.566 7.698  -4.970 -0.252 1.143  C7  A1I1M 5  
A1I1M C8  C5  C 0 1 N N N N N N 5.872  -34.064 9.222  -3.342 1.225  2.223  C8  A1I1M 6  
A1I1M C9  C6  C 0 1 N N N N N N 5.250  -33.487 10.480 -2.574 2.320  1.476  C9  A1I1M 7  
A1I1M C10 C7  C 0 1 N N N N N N 6.271  -33.422 11.608 -1.374 1.697  0.760  C10 A1I1M 8  
A1I1M C11 C8  C 0 1 N N N N N N 7.544  -32.687 11.173 -1.865 0.669  -0.262 C11 A1I1M 9  
A1I1M C12 C9  C 0 1 N N N N N N 8.094  -33.280 9.868  -2.625 -0.445 0.465  C12 A1I1M 10 
A1I1M C13 C10 C 0 1 Y N N N N N 4.788  -33.513 13.547 0.727  2.566  -0.198 C13 A1I1M 11 
A1I1M C14 C11 C 0 1 Y N N N N N 3.740  -35.050 14.511 2.704  1.676  -0.310 C14 A1I1M 12 
A1I1M C15 C12 C 0 1 N N N N N N 4.078  -31.640 15.105 1.158  4.766  -1.345 C15 A1I1M 13 
A1I1M C16 C13 C 0 1 Y N N N N N 3.246  -36.375 14.843 3.803  0.700  -0.146 C16 A1I1M 14 
A1I1M C19 C14 C 0 1 Y N N N N N 2.485  -39.940 14.704 5.445  -2.370 0.863  C19 A1I1M 15 
A1I1M C20 C15 C 0 1 Y N N N N N 1.663  -40.643 15.567 6.750  -2.708 0.667  C20 A1I1M 16 
A1I1M C21 C16 C 0 1 Y N N N N N 1.030  -39.991 16.625 7.622  -1.825 0.013  C21 A1I1M 17 
A1I1M C22 C17 C 0 1 Y N N N N N 1.210  -38.619 16.826 7.160  -0.591 -0.444 C22 A1I1M 18 
A1I1M C24 C18 C 0 1 N N N N N N 0.216  -40.744 17.546 8.991  -2.192 -0.186 C24 A1I1M 19 
A1I1M N7  N2  N 0 1 N N N N N N -0.414 -41.369 18.266 10.078 -2.484 -0.344 N7  A1I1M 20 
A1I1M C23 C19 C 0 1 Y N N N N N 2.045  -37.930 15.948 5.834  -0.240 -0.249 C23 A1I1M 21 
A1I1M C18 C20 C 0 1 Y N N N N N 2.708  -38.574 14.883 4.965  -1.133 0.410  C18 A1I1M 22 
A1I1M C17 C21 C 0 1 Y N N N N N 3.460  -37.564 14.193 3.693  -0.512 0.452  C17 A1I1M 23 
A1I1M N3  N3  N 0 1 Y N N N N N 4.579  -34.819 13.456 1.439  1.506  0.109  N3  A1I1M 24 
A1I1M N4  N4  N 0 1 Y N N N N N 3.421  -33.982 15.223 2.805  2.853  -0.889 N4  A1I1M 25 
A1I1M N5  N5  N 0 1 Y N N N N N 4.109  -32.998 14.582 1.534  3.448  -0.828 N5  A1I1M 26 
A1I1M N2  N6  N 0 1 N N N N N N 5.656  -32.807 12.784 -0.618 2.746  0.071  N2  A1I1M 27 
A1I1M N1  N7  N 0 1 N N N N N N 7.052  -33.280 8.833  -3.693 0.161  1.272  N1  A1I1M 28 
A1I1M O   O1  O 0 1 N N N N N N 8.185  -31.959 7.411  -5.858 0.324  1.742  O   A1I1M 29 
A1I1M C6  C22 C 0 1 Y N N N N N 5.997  -32.571 6.742  -5.289 -1.401 0.276  C6  A1I1M 30 
A1I1M N   N8  N 0 1 N N N N N N 7.389  -33.453 4.967  -7.024 -0.117 -0.820 N   A1I1M 31 
A1I1M C   C23 C 0 1 N N N N N N 7.663  -33.789 3.584  -8.164 -0.052 -1.737 C   A1I1M 32 
A1I1M C5  C24 C 0 1 Y N N N N N 4.762  -32.063 7.149  -4.576 -2.596 0.402  C5  A1I1M 33 
A1I1M C4  C25 C 0 1 Y N N N N N 3.682  -32.084 6.282  -4.880 -3.666 -0.411 C4  A1I1M 34 
A1I1M H5  H1  H 0 1 N N N N N N 5.202  -33.223 3.503  -7.389 -2.319 -2.229 H5  A1I1M 35 
A1I1M H6  H2  H 0 1 N N N N N N 3.026  -32.396 4.282  -6.120 -4.409 -1.987 H6  A1I1M 36 
A1I1M H   H3  H 0 1 N N N N N N 2.092  -35.889 16.561 5.435  1.663  -1.038 H   A1I1M 37 
A1I1M H10 H4  H 0 1 N N N N N N 5.134  -34.038 8.407  -2.717 0.815  3.016  H10 A1I1M 38 
A1I1M H9  H5  H 0 1 N N N N N N 6.174  -35.105 9.410  -4.251 1.645  2.655  H9  A1I1M 39 
A1I1M H12 H6  H 0 1 N N N N N N 4.882  -32.472 10.268 -3.231 2.790  0.744  H12 A1I1M 40 
A1I1M H11 H7  H 0 1 N N N N N N 4.409  -34.124 10.791 -2.225 3.069  2.187  H11 A1I1M 41 
A1I1M H13 H8  H 0 1 N N N N N N 6.554  -34.454 11.863 -0.731 1.205  1.489  H13 A1I1M 42 
A1I1M H15 H9  H 0 1 N N N N N N 7.311  -31.623 11.016 -2.528 1.155  -0.978 H15 A1I1M 43 
A1I1M H14 H10 H 0 1 N N N N N N 8.304  -32.784 11.962 -1.011 0.243  -0.789 H14 A1I1M 44 
A1I1M H17 H11 H 0 1 N N N N N N 8.947  -32.676 9.525  -3.061 -1.127 -0.265 H17 A1I1M 45 
A1I1M H16 H12 H 0 1 N N N N N N 8.426  -34.313 10.050 -1.940 -0.993 1.112  H16 A1I1M 46 
A1I1M H21 H13 H 0 1 N N N N N N 3.455  -31.609 16.011 1.307  5.517  -0.570 H21 A1I1M 47 
A1I1M H19 H14 H 0 1 N N N N N N 5.101  -31.319 15.353 1.778  5.007  -2.209 H19 A1I1M 48 
A1I1M H20 H15 H 0 1 N N N N N N 3.656  -30.965 14.346 0.110  4.753  -1.643 H20 A1I1M 49 
A1I1M H23 H16 H 0 1 N N N N N N 2.960  -40.455 13.882 4.780  -3.056 1.367  H23 A1I1M 50 
A1I1M H24 H17 H 0 1 N N N N N N 1.511  -41.702 15.421 7.115  -3.662 1.017  H24 A1I1M 51 
A1I1M H25 H18 H 0 1 N N N N N N 0.716  -38.107 17.639 7.833  0.087  -0.946 H25 A1I1M 52 
A1I1M H22 H19 H 0 1 N N N N N N 4.081  -37.713 13.322 2.796  -0.928 0.887  H22 A1I1M 53 
A1I1M H18 H20 H 0 1 N N N N N N 6.404  -32.525 13.385 -1.060 3.567  -0.195 H18 A1I1M 54 
A1I1M H4  H21 H 0 1 N N N N N N 7.570  -34.285 5.492  -6.766 0.667  -0.310 H4  A1I1M 55 
A1I1M H2  H22 H 0 1 N N N N N N 8.703  -34.136 3.489  -7.830 -0.278 -2.750 H2  A1I1M 56 
A1I1M H3  H23 H 0 1 N N N N N N 6.979  -34.587 3.258  -8.917 -0.778 -1.433 H3  A1I1M 57 
A1I1M H1  H24 H 0 1 N N N N N N 7.515  -32.899 2.954  -8.594 0.950  -1.712 H1  A1I1M 58 
A1I1M H8  H25 H 0 1 N N N N N N 4.648  -31.653 8.142  -3.788 -2.680 1.135  H8  A1I1M 59 
A1I1M H7  H26 H 0 1 N N N N N N 2.701  -31.805 6.637  -4.328 -4.589 -0.313 H7  A1I1M 60 
# 
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 
A1I1M C   N   SING N N 1  
A1I1M N   C1  SING N N 2  
A1I1M C1  C2  DOUB Y N 3  
A1I1M C2  C3  SING Y N 4  
A1I1M C3  C4  DOUB Y N 5  
A1I1M C4  C5  SING Y N 6  
A1I1M C5  C6  DOUB Y N 7  
A1I1M C1  C6  SING Y N 8  
A1I1M C6  C7  SING N N 9  
A1I1M O   C7  DOUB N N 10 
A1I1M C7  N1  SING N N 11 
A1I1M N1  C8  SING N N 12 
A1I1M C8  C9  SING N N 13 
A1I1M C9  C10 SING N N 14 
A1I1M C11 C10 SING N N 15 
A1I1M C12 C11 SING N N 16 
A1I1M N1  C12 SING N N 17 
A1I1M C10 N2  SING N N 18 
A1I1M N2  C13 SING N N 19 
A1I1M C13 N3  DOUB Y N 20 
A1I1M N3  C14 SING Y N 21 
A1I1M N4  C14 DOUB Y N 22 
A1I1M N5  N4  SING Y N 23 
A1I1M C13 N5  SING Y N 24 
A1I1M C15 N5  SING N N 25 
A1I1M C14 C16 SING N N 26 
A1I1M C16 C17 DOUB Y N 27 
A1I1M C17 C18 SING Y N 28 
A1I1M C18 C19 DOUB Y N 29 
A1I1M C19 C20 SING Y N 30 
A1I1M C20 C21 DOUB Y N 31 
A1I1M C22 C21 SING Y N 32 
A1I1M C23 C22 DOUB Y N 33 
A1I1M C18 C23 SING Y N 34 
A1I1M N6  C23 SING Y N 35 
A1I1M C16 N6  SING Y N 36 
A1I1M C21 C24 SING N N 37 
A1I1M C24 N7  TRIP N N 38 
A1I1M C2  H5  SING N N 39 
A1I1M C3  H6  SING N N 40 
A1I1M N6  H   SING N N 41 
A1I1M C8  H10 SING N N 42 
A1I1M C8  H9  SING N N 43 
A1I1M C9  H12 SING N N 44 
A1I1M C9  H11 SING N N 45 
A1I1M C10 H13 SING N N 46 
A1I1M C11 H15 SING N N 47 
A1I1M C11 H14 SING N N 48 
A1I1M C12 H17 SING N N 49 
A1I1M C12 H16 SING N N 50 
A1I1M C15 H21 SING N N 51 
A1I1M C15 H19 SING N N 52 
A1I1M C15 H20 SING N N 53 
A1I1M C19 H23 SING N N 54 
A1I1M C20 H24 SING N N 55 
A1I1M C22 H25 SING N N 56 
A1I1M C17 H22 SING N N 57 
A1I1M N2  H18 SING N N 58 
A1I1M N   H4  SING N N 59 
A1I1M C   H2  SING N N 60 
A1I1M C   H3  SING N N 61 
A1I1M C   H1  SING N N 62 
A1I1M C5  H8  SING N N 63 
A1I1M C4  H7  SING N N 64 
# 
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 
A1I1M InChI            InChI                1.06  "InChI=1S/C25H26N8O/c1-27-20-6-4-3-5-19(20)24(34)33-11-9-18(10-12-33)28-25-30-23(31-32(25)2)22-14-17-8-7-16(15-26)13-21(17)29-22/h3-8,13-14,18,27,29H,9-12H2,1-2H3,(H,28,30,31)" 
A1I1M InChIKey         InChI                1.06  VXIHFLXPWPAOOI-UHFFFAOYSA-N                                                                                                                                                      
A1I1M SMILES_CANONICAL CACTVS               3.385 "CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4[nH]c5cc(ccc5c4)C#N"                                                                                                                      
A1I1M SMILES           CACTVS               3.385 "CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4[nH]c5cc(ccc5c4)C#N"                                                                                                                      
A1I1M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4cc5ccc(cc5[nH]4)C#N"                                                                                                                      
A1I1M SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4cc5ccc(cc5[nH]4)C#N"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I1M 
_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-[1-methyl-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{H}-indole-6-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I1M "Create component" 2025-02-07 PDBE 
A1I1M "Initial release"  2025-11-12 RCSB 
# 
