data_PQI
# 
_chem_comp.id                                    PQI 
_chem_comp.name                                  "1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-04 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        424.923 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PQI 
_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        8B6I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
PQI C1  C1  C  0 1 N N N 5.900  -8.383  0.313  -4.376 -2.845 -0.475 C1  PQI 1  
PQI C2  C2  C  0 1 N N N 7.246  -9.120  0.183  -4.657 -1.568 0.274  C2  PQI 2  
PQI C3  C3  C  0 1 N N N 6.661  -10.690 2.101  -3.750 -0.309 -1.622 C3  PQI 3  
PQI C7  C4  C  0 1 Y N N 8.644  -15.923 3.410  0.416  2.040  -1.910 C7  PQI 4  
PQI C8  C5  C  0 1 Y N N 9.228  -17.174 3.292  1.622  1.400  -1.704 C8  PQI 5  
PQI C9  C6  C  0 1 Y N N 10.057 -17.464 2.216  1.931  0.881  -0.446 C9  PQI 6  
PQI C10 C7  C  0 1 Y N N 10.231 -16.494 1.231  1.018  1.010  0.603  C10 PQI 7  
PQI C11 C8  C  0 1 Y N N 9.625  -15.236 1.339  -0.189 1.652  0.382  C11 PQI 8  
PQI C12 C9  C  0 1 N N N 9.918  -12.960 0.589  -2.283 0.993  1.279  C12 PQI 9  
PQI C13 C10 C  0 1 N N S 8.543  -12.359 0.611  -3.330 1.710  0.431  C13 PQI 10 
PQI C14 C11 C  0 1 N N N 8.761  -10.882 0.838  -4.622 0.878  0.434  C14 PQI 11 
PQI C15 C12 C  0 1 Y N N 10.652 -18.845 2.164  3.224  0.195  -0.223 C15 PQI 12 
PQI C16 C13 C  0 1 Y N N 12.038 -19.053 2.199  4.336  0.903  0.187  C16 PQI 13 
PQI C19 C14 C  0 1 Y N N 10.349 -21.252 1.942  4.657  -1.877 -0.186 C19 PQI 14 
PQI C20 C15 C  0 1 Y N N 9.787  -19.963 2.062  3.349  -1.249 -0.428 C20 PQI 15 
PQI C21 C16 C  0 1 Y N N 8.391  -20.182 2.023  2.495  -2.256 -0.820 C21 PQI 16 
PQI C22 C17 C  0 1 N N N 13.003 -17.915 2.435  4.225  2.390  0.409  C22 PQI 17 
PQI CL  CL1 CL 0 0 N N N 11.093 -16.877 -0.204 1.393  0.368  2.171  CL  PQI 18 
PQI C6  C18 C  0 1 Y N N 8.850  -14.922 2.459  -0.483 2.165  -0.870 C6  PQI 19 
PQI C5  C19 C  0 1 N N N 8.335  -13.534 2.748  -1.805 2.869  -1.079 C5  PQI 20 
PQI O1  O1  O  0 1 N N N 9.788  -14.353 0.280  -1.095 1.773  1.396  O1  PQI 21 
PQI N1  N1  N  0 1 N N N 7.633  -12.934 1.636  -2.883 1.878  -0.958 N1  PQI 22 
PQI C4  C20 C  0 1 N N N 6.413  -12.165 1.944  -2.510 0.591  -1.559 C4  PQI 23 
PQI N   N2  N  0 1 N N N 7.487  -10.180 0.984  -4.355 -0.379 -0.283 N   PQI 24 
PQI O   O2  O  0 1 N N N 8.083  -8.732  -0.641 -5.156 -1.610 1.379  O   PQI 25 
PQI C   C21 C  0 1 N N N 5.956  -6.945  0.891  -4.810 -4.041 0.375  C   PQI 26 
PQI N2  N3  N  0 1 Y N N 8.108  -21.463 1.869  3.188  -3.405 -0.826 N2  PQI 27 
PQI N3  N4  N  0 1 Y N N 9.307  -22.109 1.803  4.511  -3.165 -0.437 N3  PQI 28 
PQI C18 C22 C  0 1 Y N N 11.714 -21.457 1.938  5.734  -1.061 0.222  C18 PQI 29 
PQI C17 C23 C  0 1 Y N N 12.537 -20.357 2.070  5.558  0.272  0.401  C17 PQI 30 
PQI H1  H1  H  0 1 N N N 5.452  -8.324  -0.690 -4.931 -2.846 -1.413 H1  PQI 31 
PQI H2  H2  H  0 1 N N N 5.252  -8.983  0.969  -3.309 -2.916 -0.684 H2  PQI 32 
PQI H3  H3  H  0 1 N N N 7.186  -10.511 3.051  -4.470 0.109  -2.326 H3  PQI 33 
PQI H4  H4  H  0 1 N N N 5.697  -10.160 2.109  -3.461 -1.309 -1.945 H4  PQI 34 
PQI H5  H5  H  0 1 N N N 8.012  -15.717 4.261  0.176  2.442  -2.883 H5  PQI 35 
PQI H6  H6  H  0 1 N N N 9.037  -17.928 4.041  2.326  1.300  -2.517 H6  PQI 36 
PQI H7  H7  H  0 1 N N N 10.394 -12.839 1.573  -2.691 0.811  2.273  H7  PQI 37 
PQI H8  H8  H  0 1 N N N 10.530 -12.463 -0.178 -2.039 0.038  0.813  H8  PQI 38 
PQI H9  H9  H  0 1 N N N 8.087  -12.494 -0.381 -3.531 2.691  0.860  H9  PQI 39 
PQI H10 H10 H  0 1 N N N 9.355  -10.743 1.753  -4.920 0.662  1.460  H10 PQI 40 
PQI H11 H11 H  0 1 N N N 9.306  -10.463 -0.021 -5.416 1.428  -0.073 H11 PQI 41 
PQI H12 H12 H  0 1 N N N 7.650  -19.401 2.108  1.452  -2.141 -1.076 H12 PQI 42 
PQI H13 H13 H  0 1 N N N 13.309 -17.487 1.469  3.941  2.582  1.444  H13 PQI 43 
PQI H14 H14 H  0 1 N N N 12.513 -17.139 3.041  5.185  2.861  0.202  H14 PQI 44 
PQI H15 H15 H  0 1 N N N 13.890 -18.291 2.967  3.467  2.801  -0.258 H15 PQI 45 
PQI H16 H16 H  0 1 N N N 9.190  -12.892 3.006  -1.932 3.644  -0.322 H16 PQI 46 
PQI H17 H17 H  0 1 N N N 7.647  -13.590 3.604  -1.829 3.318  -2.072 H17 PQI 47 
PQI H19 H19 H  0 1 N N N 5.692  -12.312 1.126  -1.743 0.113  -0.950 H19 PQI 48 
PQI H20 H20 H  0 1 N N N 5.986  -12.549 2.882  -2.128 0.756  -2.566 H20 PQI 49 
PQI H21 H21 H  0 1 N N N 4.940  -6.527  0.934  -4.256 -4.041 1.313  H21 PQI 50 
PQI H22 H22 H  0 1 N N N 6.384  -6.974  1.904  -5.878 -3.970 0.584  H22 PQI 51 
PQI H23 H23 H  0 1 N N N 6.585  -6.315  0.245  -4.607 -4.965 -0.167 H23 PQI 52 
PQI H24 H24 H  0 1 N N N 7.199  -21.875 1.812  2.825  -4.272 -1.064 H24 PQI 53 
PQI H25 H25 H  0 1 N N N 12.126 -22.450 1.835  6.702  -1.503 0.405  H25 PQI 54 
PQI H26 H26 H  0 1 N N N 13.607 -20.506 2.074  6.403  0.868  0.713  H26 PQI 55 
# 
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 
PQI O   C2  DOUB N N 1  
PQI CL  C10 SING N N 2  
PQI C2  C1  SING N N 3  
PQI C2  N   SING N N 4  
PQI O1  C12 SING N N 5  
PQI O1  C11 SING N N 6  
PQI C1  C   SING N N 7  
PQI C12 C13 SING N N 8  
PQI C13 C14 SING N N 9  
PQI C13 N1  SING N N 10 
PQI C14 N   SING N N 11 
PQI N   C3  SING N N 12 
PQI C10 C11 DOUB Y N 13 
PQI C10 C9  SING Y N 14 
PQI C11 C6  SING Y N 15 
PQI N1  C4  SING N N 16 
PQI N1  C5  SING N N 17 
PQI N3  N2  SING Y N 18 
PQI N3  C19 DOUB Y N 19 
PQI N2  C21 SING Y N 20 
PQI C18 C19 SING Y N 21 
PQI C18 C17 DOUB Y N 22 
PQI C19 C20 SING Y N 23 
PQI C4  C3  SING N N 24 
PQI C21 C20 DOUB Y N 25 
PQI C20 C15 SING Y N 26 
PQI C17 C16 SING Y N 27 
PQI C15 C16 DOUB Y N 28 
PQI C15 C9  SING N N 29 
PQI C16 C22 SING N N 30 
PQI C9  C8  DOUB Y N 31 
PQI C6  C5  SING N N 32 
PQI C6  C7  DOUB Y N 33 
PQI C8  C7  SING Y N 34 
PQI C1  H1  SING N N 35 
PQI C1  H2  SING N N 36 
PQI C3  H3  SING N N 37 
PQI C3  H4  SING N N 38 
PQI C7  H5  SING N N 39 
PQI C8  H6  SING N N 40 
PQI C12 H7  SING N N 41 
PQI C12 H8  SING N N 42 
PQI C13 H9  SING N N 43 
PQI C14 H10 SING N N 44 
PQI C14 H11 SING N N 45 
PQI C21 H12 SING N N 46 
PQI C22 H13 SING N N 47 
PQI C22 H14 SING N N 48 
PQI C22 H15 SING N N 49 
PQI C5  H16 SING N N 50 
PQI C5  H17 SING N N 51 
PQI C4  H19 SING N N 52 
PQI C4  H20 SING N N 53 
PQI C   H21 SING N N 54 
PQI C   H22 SING N N 55 
PQI C   H23 SING N N 56 
PQI N2  H24 SING N N 57 
PQI C18 H25 SING N N 58 
PQI C17 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 
PQI InChI            InChI                1.06    "InChI=1S/C23H25ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1" 
PQI InChIKey         InChI                1.06    TUSIXDDNOBGGRH-INIZCTEOSA-N                                                                                                                                                   
PQI SMILES_CANONICAL CACTVS               3.385   "CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[C@@H]2C1)c4c(C)ccc5n[nH]cc45"                                                                                                                  
PQI SMILES           CACTVS               3.385   "CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[CH]2C1)c4c(C)ccc5n[nH]cc45"                                                                                                                    
PQI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CCN2Cc3ccc(c(c3OC[C@@H]2C1)Cl)c4c(ccc5c4c[nH]n5)C"                                                                                                                  
PQI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CCN2Cc3ccc(c(c3OCC2C1)Cl)c4c(ccc5c4c[nH]n5)C"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           PQI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PQI "Create component" 2022-10-04 PDBE 
PQI "Initial release"  2023-07-12 RCSB 
# 
