data_A1JFX
# 
_chem_comp.id                                    A1JFX 
_chem_comp.name                                  "2-[1-methyl-5-[[1-[3-(pyrimidin-2-ylamino)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                               "C28 H26 N10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-05 
_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                        518.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JFX 
_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        9RG8 
_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 
A1JFX C1  C1  C 0 1 Y N N N N N 1.070  -20.001 -13.468 -4.106  -1.108 1.099  C1  A1JFX 1  
A1JFX C2  C2  C 0 1 Y N N N N N 3.021  -20.165 -14.224 -2.085  -1.867 1.332  C2  A1JFX 2  
A1JFX C3  C3  C 0 1 N N N N N N 5.213  -20.891 -13.363 0.018   -1.201 0.228  C3  A1JFX 3  
A1JFX N6  N1  N 0 1 Y N N N N N 3.525  -27.927 -15.415 7.568   2.942  1.593  N6  A1JFX 4  
A1JFX C7  C4  C 0 1 N N N N N N 6.686  -20.584 -13.639 -0.074  -1.809 -1.173 C7  A1JFX 5  
A1JFX C8  C5  C 0 1 N N N N N N 8.265  -23.650 -12.911 3.098   -0.980 -2.481 C8  A1JFX 6  
A1JFX C9  C6  C 0 1 Y N N N N N 7.907  -25.104 -12.872 4.469   -0.665 -2.025 C9  A1JFX 7  
A1JFX C10 C7  C 0 1 Y N N N N N 8.648  -25.958 -12.061 5.538   -1.477 -2.409 C10 A1JFX 8  
A1JFX C11 C8  C 0 1 Y N N N N N 8.346  -27.308 -12.006 6.816   -1.181 -1.982 C11 A1JFX 9  
A1JFX C12 C9  C 0 1 Y N N N N N 7.310  -27.824 -12.765 7.044   -0.082 -1.175 C12 A1JFX 10 
A1JFX C13 C10 C 0 1 Y N N N N N 6.573  -26.987 -13.594 5.986   0.732  -0.788 C13 A1JFX 11 
A1JFX C14 C11 C 0 1 Y N N N N N 4.414  -27.017 -14.979 7.297   1.844  0.903  C14 A1JFX 12 
A1JFX C15 C12 C 0 1 Y N N N N N 2.498  -27.434 -16.123 8.586   2.977  2.436  C15 A1JFX 13 
A1JFX C16 C13 C 0 1 Y N N N N N 2.323  -26.089 -16.373 9.374   1.847  2.592  C16 A1JFX 14 
A1JFX C19 C14 C 0 1 Y N N N N N 0.053  -19.916 -12.437 -5.240  -0.294 0.611  C19 A1JFX 15 
A1JFX C20 C15 C 0 1 Y N N N N N 0.174  -19.978 -11.071 -5.156  0.694  -0.315 C20 A1JFX 16 
A1JFX C21 C16 C 0 1 Y N N N N N -1.148 -19.876 -10.518 -6.456  1.222  -0.505 C21 A1JFX 17 
A1JFX C22 C17 C 0 1 Y N N N N N -1.681 -19.837 -9.231  -6.970  2.239  -1.322 C22 A1JFX 18 
A1JFX C24 C18 C 0 1 Y N N N N N -3.908 -19.609 -10.122 -9.163  1.823  -0.444 C24 A1JFX 19 
A1JFX C27 C19 C 0 1 N N N N N N -5.326 -19.480 -9.896  -10.559 2.142  -0.419 C27 A1JFX 20 
A1JFX N9  N2  N 0 1 N N N N N N -6.444 -19.388 -9.684  -11.666 2.396  -0.400 N9  A1JFX 21 
A1JFX C23 C20 C 0 1 Y N N N N N -3.042 -19.706 -9.032  -8.299  2.532  -1.291 C23 A1JFX 22 
A1JFX C25 C21 C 0 1 Y N N N N N -3.414 -19.635 -11.428 -8.669  0.808  0.375  C25 A1JFX 23 
A1JFX C26 C22 C 0 1 Y N N N N N -2.037 -19.774 -11.605 -7.317  0.503  0.349  C26 A1JFX 24 
A1JFX N8  N3  N 0 1 Y N N N N N -1.284 -19.804 -12.771 -6.547  -0.425 1.019  N8  A1JFX 25 
A1JFX N1  N4  N 0 1 Y N N N N N 0.890  -19.916 -14.777 -4.182  -2.068 1.996  N1  A1JFX 26 
A1JFX N2  N5  N 0 1 Y N N N N N 2.374  -20.147 -13.065 -2.830  -0.992 0.696  N2  A1JFX 27 
A1JFX N   N6  N 0 1 Y N N N N N 2.171  -19.981 -15.245 -2.883  -2.572 2.164  N   A1JFX 28 
A1JFX C   C23 C 0 1 N N N N N N 2.411  -20.040 -16.680 -2.473  -3.655 3.062  C   A1JFX 29 
A1JFX N3  N7  N 0 1 N N N N N N 4.358  -20.302 -14.394 -0.722  -2.039 1.174  N3  A1JFX 30 
A1JFX C6  C24 C 0 1 N N N N N N 7.590  -21.286 -12.623 0.671   -0.912 -2.166 C6  A1JFX 31 
A1JFX N4  N8  N 0 1 N N N N N N 7.320  -22.732 -12.596 2.044   -0.712 -1.684 N4  A1JFX 32 
A1JFX C5  C25 C 0 1 N N N N N N 5.924  -23.026 -12.246 2.248   -0.215 -0.316 C5  A1JFX 33 
A1JFX C4  C26 C 0 1 N N N N N N 4.974  -22.395 -13.263 1.485   -1.121 0.656  C4  A1JFX 34 
A1JFX O   O1  O 0 1 N N N N N N 9.409  -23.328 -13.191 2.920   -1.480 -3.575 O   A1JFX 35 
A1JFX C18 C27 C 0 1 Y N N N N N 6.900  -25.635 -13.675 4.699   0.447  -1.215 C18 A1JFX 36 
A1JFX N5  N9  N 0 1 N N N N N N 5.484  -27.543 -14.304 6.222   1.842  0.029  N5  A1JFX 37 
A1JFX N7  N10 N 0 1 Y N N N N N 4.346  -25.682 -15.159 8.030   0.747  1.029  N7  A1JFX 38 
A1JFX C17 C28 C 0 1 Y N N N N N 3.289  -25.248 -15.860 9.063   0.715  1.854  C17 A1JFX 39 
A1JFX H5  H1  H 0 1 N N N N N N 4.953  -20.443 -12.393 -0.412  -0.199 0.218  H5  A1JFX 40 
A1JFX H13 H2  H 0 1 N N N N N N 6.846  -19.498 -13.573 0.378   -2.801 -1.169 H13 A1JFX 41 
A1JFX H12 H3  H 0 1 N N N N N N 6.943  -20.932 -14.650 -1.121  -1.888 -1.467 H12 A1JFX 42 
A1JFX H14 H4  H 0 1 N N N N N N 9.463  -25.566 -11.471 5.364   -2.336 -3.039 H14 A1JFX 43 
A1JFX H15 H5  H 0 1 N N N N N N 8.922  -27.962 -11.368 7.642   -1.811 -2.280 H15 A1JFX 44 
A1JFX H16 H6  H 0 1 N N N N N N 7.074  -28.877 -12.713 8.047   0.144  -0.845 H16 A1JFX 45 
A1JFX H18 H7  H 0 1 N N N N N N 1.770  -28.127 -16.518 8.802   3.875  2.996  H18 A1JFX 46 
A1JFX H19 H8  H 0 1 N N N N N N 1.480  -25.716 -16.937 10.212  1.848  3.273  H19 A1JFX 47 
A1JFX H22 H9  H 0 1 N N N N N N 1.094  -20.084 -10.515 -4.257  1.020  -0.817 H22 A1JFX 48 
A1JFX H23 H10 H 0 1 N N N N N N -1.022 -19.910 -8.378  -6.310  2.790  -1.976 H23 A1JFX 49 
A1JFX H24 H11 H 0 1 N N N N N N -3.438 -19.679 -8.027  -8.690  3.316  -1.922 H24 A1JFX 50 
A1JFX H25 H12 H 0 1 N N N N N N -4.078 -19.550 -12.276 -9.336  0.263  1.026  H25 A1JFX 51 
A1JFX H   H13 H 0 1 N N N N N N -1.649 -19.753 -13.701 -6.873  -1.063 1.673  H   A1JFX 52 
A1JFX H2  H14 H 0 1 N N N N N N 1.450  -20.022 -17.214 -2.541  -4.608 2.537  H2  A1JFX 53 
A1JFX H3  H15 H 0 1 N N N N N N 3.017  -19.174 -16.986 -1.445  -3.490 3.385  H3  A1JFX 54 
A1JFX H1  H16 H 0 1 N N N N N N 2.948  -20.968 -16.924 -3.128  -3.672 3.933  H1  A1JFX 55 
A1JFX H4  H17 H 0 1 N N N N N N 4.480  -20.862 -15.213 -0.256  -2.715 1.691  H4  A1JFX 56 
A1JFX H11 H18 H 0 1 N N N N N N 7.404  -20.866 -11.624 0.693   -1.390 -3.145 H11 A1JFX 57 
A1JFX H10 H19 H 0 1 N N N N N N 8.641  -21.120 -12.901 0.164   0.050  -2.240 H10 A1JFX 58 
A1JFX H9  H20 H 0 1 N N N N N N 5.708  -22.619 -11.247 3.311   -0.234 -0.075 H9  A1JFX 59 
A1JFX H8  H21 H 0 1 N N N N N N 5.774  -24.116 -12.238 1.873   0.805  -0.238 H8  A1JFX 60 
A1JFX H7  H22 H 0 1 N N N N N N 3.936  -22.576 -12.948 1.548   -0.709 1.663  H7  A1JFX 61 
A1JFX H6  H23 H 0 1 N N N N N N 5.143  -22.854 -14.248 1.922   -2.119 0.643  H6  A1JFX 62 
A1JFX H21 H24 H 0 1 N N N N N N 6.370  -24.995 -14.364 3.876   1.078  -0.916 H21 A1JFX 63 
A1JFX H17 H25 H 0 1 N N N N N N 5.498  -28.543 -14.316 5.633   2.612  -0.016 H17 A1JFX 64 
A1JFX H20 H26 H 0 1 N N N N N N 3.189  -24.187 -16.032 9.657   -0.181 1.952  H20 A1JFX 65 
# 
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 
A1JFX C   N   SING N N 1  
A1JFX N   N1  SING Y N 2  
A1JFX N1  C1  DOUB Y N 3  
A1JFX N2  C1  SING Y N 4  
A1JFX C2  N2  DOUB Y N 5  
A1JFX N   C2  SING Y N 6  
A1JFX N3  C2  SING N N 7  
A1JFX C3  N3  SING N N 8  
A1JFX C3  C4  SING N N 9  
A1JFX C4  C5  SING N N 10 
A1JFX C5  N4  SING N N 11 
A1JFX N4  C6  SING N N 12 
A1JFX C6  C7  SING N N 13 
A1JFX C7  C3  SING N N 14 
A1JFX C8  N4  SING N N 15 
A1JFX O   C8  DOUB N N 16 
A1JFX C9  C8  SING N N 17 
A1JFX C9  C10 SING Y N 18 
A1JFX C10 C11 DOUB Y N 19 
A1JFX C11 C12 SING Y N 20 
A1JFX C12 C13 DOUB Y N 21 
A1JFX N5  C13 SING N N 22 
A1JFX C14 N5  SING N N 23 
A1JFX C14 N6  DOUB Y N 24 
A1JFX N6  C15 SING Y N 25 
A1JFX C15 C16 DOUB Y N 26 
A1JFX C16 C17 SING Y N 27 
A1JFX C17 N7  DOUB Y N 28 
A1JFX N7  C14 SING Y N 29 
A1JFX C13 C18 SING Y N 30 
A1JFX C18 C9  DOUB Y N 31 
A1JFX C1  C19 SING N N 32 
A1JFX C19 C20 DOUB Y N 33 
A1JFX C20 C21 SING Y N 34 
A1JFX C21 C22 DOUB Y N 35 
A1JFX C22 C23 SING Y N 36 
A1JFX C23 C24 DOUB Y N 37 
A1JFX C25 C24 SING Y N 38 
A1JFX C26 C25 DOUB Y N 39 
A1JFX C21 C26 SING Y N 40 
A1JFX N8  C26 SING Y N 41 
A1JFX C19 N8  SING Y N 42 
A1JFX C24 C27 SING N N 43 
A1JFX C27 N9  TRIP N N 44 
A1JFX C3  H5  SING N N 45 
A1JFX C7  H13 SING N N 46 
A1JFX C7  H12 SING N N 47 
A1JFX C10 H14 SING N N 48 
A1JFX C11 H15 SING N N 49 
A1JFX C12 H16 SING N N 50 
A1JFX C15 H18 SING N N 51 
A1JFX C16 H19 SING N N 52 
A1JFX C20 H22 SING N N 53 
A1JFX C22 H23 SING N N 54 
A1JFX C23 H24 SING N N 55 
A1JFX C25 H25 SING N N 56 
A1JFX N8  H   SING N N 57 
A1JFX C   H2  SING N N 58 
A1JFX C   H3  SING N N 59 
A1JFX C   H1  SING N N 60 
A1JFX N3  H4  SING N N 61 
A1JFX C6  H11 SING N N 62 
A1JFX C6  H10 SING N N 63 
A1JFX C5  H9  SING N N 64 
A1JFX C5  H8  SING N N 65 
A1JFX C4  H7  SING N N 66 
A1JFX C4  H6  SING N N 67 
A1JFX C18 H21 SING N N 68 
A1JFX N5  H17 SING N N 69 
A1JFX C17 H20 SING N N 70 
# 
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 
A1JFX InChI            InChI                1.06  "InChI=1S/C28H26N10O/c1-37-28(35-25(36-37)24-16-19-7-6-18(17-29)14-23(19)34-24)33-21-8-12-38(13-9-21)26(39)20-4-2-5-22(15-20)32-27-30-10-3-11-31-27/h2-7,10-11,14-16,21,34H,8-9,12-13H2,1H3,(H,30,31,32)(H,33,35,36)" 
A1JFX InChIKey         InChI                1.06  MFOILUADHAWEJH-UHFFFAOYSA-N                                                                                                                                                                                           
A1JFX SMILES_CANONICAL CACTVS               3.385 "Cn1nc(nc1NC2CCN(CC2)C(=O)c3cccc(Nc4ncccn4)c3)c5[nH]c6cc(ccc6c5)C#N"                                                                                                                                                  
A1JFX SMILES           CACTVS               3.385 "Cn1nc(nc1NC2CCN(CC2)C(=O)c3cccc(Nc4ncccn4)c3)c5[nH]c6cc(ccc6c5)C#N"                                                                                                                                                  
A1JFX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(nc(n1)c2cc3ccc(cc3[nH]2)C#N)NC4CCN(CC4)C(=O)c5cccc(c5)Nc6ncccn6"                                                                                                                                                
A1JFX SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(nc(n1)c2cc3ccc(cc3[nH]2)C#N)NC4CCN(CC4)C(=O)c5cccc(c5)Nc6ncccn6"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JFX 
_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-[3-(pyrimidin-2-ylamino)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 
A1JFX "Create component" 2025-06-05 PDBE 
A1JFX "Initial release"  2025-11-12 RCSB 
# 
