data_A1D7X
# 
_chem_comp.id                                    A1D7X 
_chem_comp.name                                  "1-[4-[[[4-(isoquinolin-5-ylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 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                     2024-04-18 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        406.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7X 
_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        8Z4W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1D7X N1  N1  N 0 1 N N N N N N -15.536 43.919 -44.300 -6.871 0.752  -0.190 N1  A1D7X 1  
A1D7X N3  N2  N 0 1 Y N N N N N -19.820 41.049 -39.874 -0.346 -1.710 0.171  N3  A1D7X 2  
A1D7X C4  C1  C 0 1 N N N N N N -16.940 42.581 -42.830 -5.452 -1.205 -0.525 C4  A1D7X 3  
A1D7X C5  C2  C 0 1 N N N N N N -18.186 43.326 -43.302 -4.275 -0.245 -0.708 C5  A1D7X 4  
A1D7X C6  C3  C 0 1 N N N N N N -17.945 43.861 -44.714 -4.471 0.982  0.186  C6  A1D7X 5  
A1D7X C7  C4  C 0 1 N N N N N N -16.678 44.690 -44.799 -5.756 1.708  -0.224 C7  A1D7X 6  
A1D7X C8  C5  C 0 1 N N N N N N -19.414 42.423 -43.249 -2.974 -0.953 -0.324 C8  A1D7X 7  
A1D7X C10 C6  C 0 1 Y N N N N N -20.452 41.425 -38.749 0.892  -2.121 0.428  C10 A1D7X 8  
A1D7X C13 C7  C 0 1 Y N N N N N -23.308 46.462 -39.856 5.136  1.110  -0.114 C13 A1D7X 9  
A1D7X C15 C8  C 0 1 Y N N N N N -23.481 47.438 -42.088 6.699  -0.760 -0.179 C15 A1D7X 10 
A1D7X C17 C9  C 0 1 Y N N N N N -22.301 45.370 -41.737 4.377  -1.101 -0.678 C17 A1D7X 11 
A1D7X C20 C10 C 0 1 Y N N N N N -24.335 47.609 -38.030 5.978  3.263  0.456  C20 A1D7X 12 
A1D7X C21 C11 C 0 1 Y N N N N N -24.517 48.542 -40.112 7.475  1.496  0.405  C21 A1D7X 13 
A1D7X C1  C12 C 0 1 N N N N N N -14.221 44.307 -46.325 -8.098 2.316  1.282  C1  A1D7X 14 
A1D7X C11 C13 C 0 1 Y N N N N N -21.337 43.287 -39.696 1.718  -0.118 -0.351 C11 A1D7X 15 
A1D7X C12 C14 C 0 1 Y N N N N N -22.554 45.390 -40.404 4.094  0.233  -0.474 C12 A1D7X 16 
A1D7X C14 C15 C 0 1 Y N N N N N -23.773 47.497 -40.710 6.453  0.605  0.038  C14 A1D7X 17 
A1D7X C16 C16 C 0 1 Y N N N N N -22.760 46.391 -42.582 5.674  -1.585 -0.532 C16 A1D7X 18 
A1D7X C18 C17 C 0 1 N N N N N N -20.997 40.924 -36.425 2.470  -3.827 1.248  C18 A1D7X 19 
A1D7X C19 C18 C 0 1 Y N N N N N -23.612 46.549 -38.477 4.918  2.480  0.109  C19 A1D7X 20 
A1D7X C2  C19 C 0 1 N N N N N N -14.440 43.609 -45.017 -7.987 1.024  0.514  C2  A1D7X 21 
A1D7X C3  C20 C 0 1 N N N N N N -15.705 43.452 -42.922 -6.748 -0.504 -0.943 C3  A1D7X 22 
A1D7X C9  C21 C 0 1 Y N N N N N -20.008 41.893 -40.905 -0.552 -0.503 -0.346 C9  A1D7X 23 
A1D7X N2  N3  N 0 1 N N N N N N -19.404 41.579 -42.063 -1.837 -0.076 -0.612 N2  A1D7X 24 
A1D7X N4  N4  N 0 1 Y N N N N N -21.212 42.522 -38.605 1.924  -1.325 0.166  N4  A1D7X 25 
A1D7X N5  N5  N 0 1 Y N N N N N -20.750 43.015 -40.873 0.480  0.293  -0.608 N5  A1D7X 26 
A1D7X N6  N6  N 0 1 N N N N N N -20.315 40.637 -37.671 1.106  -3.374 0.966  N6  A1D7X 27 
A1D7X N7  N7  N 0 1 N N N N N N -22.110 44.384 -39.519 2.791  0.709  -0.623 N7  A1D7X 28 
A1D7X N8  N8  N 0 1 Y N N N N N -24.797 48.615 -38.832 7.201  2.767  0.586  N8  A1D7X 29 
A1D7X O1  O1  O 0 1 N N N N N N -13.655 42.757 -44.616 -8.903 0.229  0.531  O1  A1D7X 30 
A1D7X H1  H1  H 0 1 N N N N N N -17.083 42.272 -41.784 -5.301 -2.089 -1.144 H1  A1D7X 31 
A1D7X H2  H2  H 0 1 N N N N N N -16.797 41.690 -43.459 -5.521 -1.502 0.522  H2  A1D7X 32 
A1D7X H3  H3  H 0 1 N N N N N N -18.354 44.181 -42.631 -4.223 0.071  -1.750 H3  A1D7X 33 
A1D7X H4  H4  H 0 1 N N N N N N -18.800 44.488 -45.007 -4.548 0.665  1.226  H4  A1D7X 34 
A1D7X H5  H5  H 0 1 N N N N N N -17.860 43.010 -45.406 -3.620 1.654  0.073  H5  A1D7X 35 
A1D7X H6  H6  H 0 1 N N N N N N -16.497 44.971 -45.847 -5.645 2.104  -1.234 H6  A1D7X 36 
A1D7X H7  H7  H 0 1 N N N N N N -16.797 45.599 -44.191 -5.952 2.524  0.471  H7  A1D7X 37 
A1D7X H8  H8  H 0 1 N N N N N N -20.318 43.049 -43.234 -2.990 -1.190 0.740  H8  A1D7X 38 
A1D7X H9  H9  H 0 1 N N N N N N -19.426 41.783 -44.143 -2.878 -1.874 -0.900 H9  A1D7X 39 
A1D7X H10 H10 H 0 1 N N N N N N -23.827 48.219 -42.750 7.698  -1.155 -0.065 H10 A1D7X 40 
A1D7X H11 H11 H 0 1 N N N N N N -21.735 44.551 -42.156 3.583  -1.779 -0.955 H11 A1D7X 41 
A1D7X H12 H12 H 0 1 N N N N N N -24.559 47.660 -36.975 5.818  4.317  0.629  H12 A1D7X 42 
A1D7X H13 H13 H 0 1 N N N N N N -24.879 49.333 -40.752 8.488  1.139  0.522  H13 A1D7X 43 
A1D7X H14 H14 H 0 1 N N N N N N -13.301 43.928 -46.794 -9.064 2.359  1.785  H14 A1D7X 44 
A1D7X H15 H15 H 0 1 N N N N N N -15.077 44.117 -46.990 -7.300 2.368  2.022  H15 A1D7X 45 
A1D7X H16 H16 H 0 1 N N N N N N -14.125 45.389 -46.151 -8.010 3.157  0.593  H16 A1D7X 46 
A1D7X H17 H17 H 0 1 N N N N N N -22.539 46.348 -43.638 5.871  -2.634 -0.698 H17 A1D7X 47 
A1D7X H18 H18 H 0 1 N N N N N N -20.743 40.154 -35.682 2.439  -4.833 1.666  H18 A1D7X 48 
A1D7X H19 H19 H 0 1 N N N N N N -20.682 41.910 -36.053 3.049  -3.835 0.325  H19 A1D7X 49 
A1D7X H20 H20 H 0 1 N N N N N N -22.084 40.926 -36.594 2.937  -3.150 1.964  H20 A1D7X 50 
A1D7X H21 H21 H 0 1 N N N N N N -23.275 45.786 -37.791 3.930  2.904  0.008  H21 A1D7X 51 
A1D7X H22 H22 H 0 1 N N N N N N -14.822 42.868 -42.622 -7.600 -1.147 -0.722 H22 A1D7X 52 
A1D7X H23 H23 H 0 1 N N N N N N -15.817 44.318 -42.253 -6.719 -0.288 -2.011 H23 A1D7X 53 
A1D7X H24 H24 H 0 1 N N N N N N -19.804 40.708 -42.348 -1.987 0.805  -0.990 H24 A1D7X 54 
A1D7X H25 H25 H 0 1 N N N N N N -20.613 39.724 -37.951 0.352  -3.954 1.157  H25 A1D7X 55 
A1D7X H26 H26 H 0 1 N N N N N N -22.428 44.505 -38.579 2.638  1.621  -0.917 H26 A1D7X 56 
# 
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 
A1D7X C1  C2  SING N N 1  
A1D7X C2  O1  DOUB N N 2  
A1D7X C2  N1  SING N N 3  
A1D7X C7  C6  SING N N 4  
A1D7X C7  N1  SING N N 5  
A1D7X C6  C5  SING N N 6  
A1D7X N1  C3  SING N N 7  
A1D7X C5  C8  SING N N 8  
A1D7X C5  C4  SING N N 9  
A1D7X C8  N2  SING N N 10 
A1D7X C3  C4  SING N N 11 
A1D7X C16 C15 DOUB Y N 12 
A1D7X C16 C17 SING Y N 13 
A1D7X C15 C14 SING Y N 14 
A1D7X N2  C9  SING N N 15 
A1D7X C17 C12 DOUB Y N 16 
A1D7X C9  N5  DOUB Y N 17 
A1D7X C9  N3  SING Y N 18 
A1D7X N5  C11 SING Y N 19 
A1D7X C14 C21 SING Y N 20 
A1D7X C14 C13 DOUB Y N 21 
A1D7X C12 C13 SING Y N 22 
A1D7X C12 N7  SING N N 23 
A1D7X C21 N8  DOUB Y N 24 
A1D7X N3  C10 DOUB Y N 25 
A1D7X C13 C19 SING Y N 26 
A1D7X C11 N7  SING N N 27 
A1D7X C11 N4  DOUB Y N 28 
A1D7X N8  C20 SING Y N 29 
A1D7X C10 N4  SING Y N 30 
A1D7X C10 N6  SING N N 31 
A1D7X C19 C20 DOUB Y N 32 
A1D7X N6  C18 SING N N 33 
A1D7X C4  H1  SING N N 34 
A1D7X C4  H2  SING N N 35 
A1D7X C5  H3  SING N N 36 
A1D7X C6  H4  SING N N 37 
A1D7X C6  H5  SING N N 38 
A1D7X C7  H6  SING N N 39 
A1D7X C7  H7  SING N N 40 
A1D7X C8  H8  SING N N 41 
A1D7X C8  H9  SING N N 42 
A1D7X C15 H10 SING N N 43 
A1D7X C17 H11 SING N N 44 
A1D7X C20 H12 SING N N 45 
A1D7X C21 H13 SING N N 46 
A1D7X C1  H14 SING N N 47 
A1D7X C1  H15 SING N N 48 
A1D7X C1  H16 SING N N 49 
A1D7X C16 H17 SING N N 50 
A1D7X C18 H18 SING N N 51 
A1D7X C18 H19 SING N N 52 
A1D7X C18 H20 SING N N 53 
A1D7X C19 H21 SING N N 54 
A1D7X C3  H22 SING N N 55 
A1D7X C3  H23 SING N N 56 
A1D7X N2  H24 SING N N 57 
A1D7X N6  H25 SING N N 58 
A1D7X N7  H26 SING N N 59 
# 
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 
A1D7X InChI            InChI                1.06  "InChI=1S/C21H26N8O/c1-14(30)29-10-7-15(8-11-29)12-24-20-26-19(22-2)27-21(28-20)25-18-5-3-4-16-13-23-9-6-17(16)18/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H3,22,24,25,26,27,28)" 
A1D7X InChIKey         InChI                1.06  JJMCMQQUUMRONK-UHFFFAOYSA-N                                                                                                                                               
A1D7X SMILES_CANONICAL CACTVS               3.385 "CNc1nc(NCC2CCN(CC2)C(C)=O)nc(Nc3cccc4cnccc34)n1"                                                                                                                         
A1D7X SMILES           CACTVS               3.385 "CNc1nc(NCC2CCN(CC2)C(C)=O)nc(Nc3cccc4cnccc34)n1"                                                                                                                         
A1D7X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)CNc2nc(nc(n2)Nc3cccc4c3ccnc4)NC"                                                                                                                         
A1D7X SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)CNc2nc(nc(n2)Nc3cccc4c3ccnc4)NC"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1D7X 
_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        "1-[4-[[[4-(isoquinolin-5-ylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7X "Create component" 2024-04-18 PDBC 
A1D7X "Modify PCM"       2024-09-27 PDBE 
A1D7X "Initial release"  2025-02-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D7X 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
