data_JQX
# 
_chem_comp.id                                    JQX 
_chem_comp.name                                  "[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Br Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-07 
_chem_comp.pdbx_modified_date                    2022-09-16 
_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                        463.795 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JQX 
_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        7ZPG 
_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 
JQX C10  C1  C  0 1 N N R -5.416  19.635 -4.066  -0.562 -0.794 -0.754 C10  JQX 1  
JQX C11  C2  C  0 1 N N N -6.763  18.963 -4.261  0.759  -1.464 -1.155 C11  JQX 2  
JQX C13  C3  C  0 1 N N N -6.705  19.487 -6.666  0.647  -2.823 0.960  C13  JQX 3  
JQX C15  C4  C  0 1 N N N -3.304  20.167 -5.178  -2.660 -1.111 0.430  C15  JQX 4  
JQX C16  C5  C  0 1 N N R -2.509  19.516 -4.043  -3.465 -0.805 -0.833 C16  JQX 5  
JQX C17  C6  C  0 1 N N N -3.301  19.600 -2.733  -2.675 0.173  -1.696 C17  JQX 6  
JQX C18  C7  C  0 1 N N N -4.684  18.976 -2.901  -1.321 -0.448 -2.040 C18  JQX 7  
JQX C19  C8  C  0 1 Y N N -1.125  20.117 -3.944  -4.786 -0.189 -0.453 C19  JQX 8  
JQX C21  C9  C  0 1 Y N N -0.029  19.418 -4.418  -4.817 1.000  0.250  C21  JQX 9  
JQX C22  C10 C  0 1 Y N N 1.242   19.953 -4.351  -6.029 1.566  0.599  C22  JQX 10 
JQX C23  C11 C  0 1 Y N N 1.414   21.196 -3.795  -7.212 0.942  0.243  C23  JQX 11 
JQX C24  C12 C  0 1 Y N N 0.348   21.921 -3.319  -7.180 -0.248 -0.461 C24  JQX 12 
JQX C25  C13 C  0 1 Y N N -0.918  21.370 -3.384  -5.968 -0.810 -0.814 C25  JQX 13 
JQX C1   C14 C  0 1 Y N N -10.901 21.693 -8.540  4.832  0.992  -2.241 C1   JQX 14 
JQX C2   C15 C  0 1 Y N N -9.971  22.528 -7.931  4.796  1.229  -0.874 C2   JQX 15 
JQX C3   C16 C  0 1 Y N N -9.185  22.024 -6.911  4.108  0.364  -0.038 C3   JQX 16 
JQX C4   C17 C  0 1 Y N N -9.319  20.709 -6.464  3.453  -0.746 -0.576 C4   JQX 17 
JQX C5   C18 C  0 1 Y N N -10.274 19.882 -7.078  3.496  -0.975 -1.953 C5   JQX 18 
JQX C6   C19 C  0 1 Y N N -11.056 20.386 -8.103  4.184  -0.106 -2.775 C6   JQX 19 
JQX C7   C20 C  0 1 N N N -8.609  20.221 -5.241  2.717  -1.674 0.308  C7   JQX 20 
JQX O8   O1  O  0 1 N N N -9.138  20.352 -4.144  3.274  -2.168 1.269  O8   JQX 21 
JQX N9   N1  N  0 1 N N N -4.624  19.536 -5.320  -1.361 -1.703 0.075  N9   JQX 22 
JQX N12  N2  N  0 1 N N N -7.447  19.571 -5.402  1.429  -1.973 0.049  N12  JQX 23 
JQX C14  C21 C  0 1 N N N -5.320  20.112 -6.484  -0.650 -2.075 1.310  C14  JQX 24 
JQX CL26 CL1 CL 0 0 N N N 3.011   21.867 -3.700  -8.734 1.652  0.681  CL26 JQX 25 
JQX O27  O2  O  0 1 N N N -9.751  23.833 -8.273  5.436  2.310  -0.354 O27  JQX 26 
JQX BR28 BR1 BR 0 0 N N N -7.883  23.156 -6.149  4.058  0.683  1.825  BR28 JQX 27 
JQX C29  C22 C  0 1 N N N -10.665 24.448 -9.185  6.126  3.159  -1.273 C29  JQX 28 
JQX H1   H1  H  0 1 N N N -5.581  20.695 -3.825  -0.353 0.120  -0.197 H1   JQX 29 
JQX H2   H2  H  0 1 N N N -7.373  19.093 -3.355  0.556  -2.291 -1.836 H2   JQX 30 
JQX H3   H3  H  0 1 N N N -6.614  17.890 -4.451  1.402  -0.736 -1.650 H3   JQX 31 
JQX H4   H4  H  0 1 N N N -7.253  20.030 -7.450  0.407  -3.768 0.471  H4   JQX 32 
JQX H5   H5  H  0 1 N N N -6.596  18.432 -6.958  1.220  -3.012 1.868  H5   JQX 33 
JQX H6   H6  H  0 1 N N N -2.747  20.053 -6.120  -2.493 -0.187 0.984  H6   JQX 34 
JQX H7   H7  H  0 1 N N N -3.437  21.236 -4.958  -3.218 -1.810 1.053  H7   JQX 35 
JQX H8   H8  H  0 1 N N N -2.393  18.450 -4.290  -3.637 -1.727 -1.388 H8   JQX 36 
JQX H9   H9  H  0 1 N N N -2.755  19.061 -1.945  -3.227 0.380  -2.612 H9   JQX 37 
JQX H10  H10 H  0 1 N N N -3.413  20.656 -2.445  -2.516 1.101  -1.146 H10  JQX 38 
JQX H11  H11 H  0 1 N N N -5.264  19.121 -1.978  -0.736 0.261  -2.626 H11  JQX 39 
JQX H12  H12 H  0 1 N N N -4.576  17.900 -3.101  -1.476 -1.356 -2.623 H12  JQX 40 
JQX H13  H13 H  0 1 N N N -0.170  18.437 -4.848  -3.894 1.487  0.528  H13  JQX 41 
JQX H14  H14 H  0 1 N N N 2.089   19.401 -4.731  -6.053 2.495  1.149  H14  JQX 42 
JQX H15  H15 H  0 1 N N N 0.497   22.906 -2.901  -8.103 -0.736 -0.739 H15  JQX 43 
JQX H16  H16 H  0 1 N N N -1.759  21.923 -2.993  -5.943 -1.737 -1.368 H16  JQX 44 
JQX H17  H17 H  0 1 N N N -11.504 22.063 -9.356  5.366  1.671  -2.890 H17  JQX 45 
JQX H18  H18 H  0 1 N N N -10.397 18.860 -6.753  2.991  -1.831 -2.374 H18  JQX 46 
JQX H19  H19 H  0 1 N N N -11.797 19.753 -8.569  4.216  -0.285 -3.840 H19  JQX 47 
JQX H21  H21 H  0 1 N N N -4.721  19.927 -7.388  -1.288 -2.720 1.914  H21  JQX 48 
JQX H22  H22 H  0 1 N N N -5.432  21.196 -6.335  -0.408 -1.176 1.875  H22  JQX 49 
JQX H23  H23 H  0 1 N N N -10.361 25.490 -9.363  6.894  2.585  -1.792 H23  JQX 50 
JQX H24  H24 H  0 1 N N N -10.660 23.897 -10.137 5.418  3.559  -2.000 H24  JQX 51 
JQX H25  H25 H  0 1 N N N -11.678 24.430 -8.757  6.591  3.981  -0.730 H25  JQX 52 
# 
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 
JQX C29 O27  SING N N 1  
JQX C1  C6   DOUB Y N 2  
JQX C1  C2   SING Y N 3  
JQX O27 C2   SING N N 4  
JQX C6  C5   SING Y N 5  
JQX C2  C3   DOUB Y N 6  
JQX C5  C4   DOUB Y N 7  
JQX C3  C4   SING Y N 8  
JQX C3  BR28 SING N N 9  
JQX C13 C14  SING N N 10 
JQX C13 N12  SING N N 11 
JQX C14 N9   SING N N 12 
JQX C4  C7   SING N N 13 
JQX N12 C7   SING N N 14 
JQX N12 C11  SING N N 15 
JQX N9  C15  SING N N 16 
JQX N9  C10  SING N N 17 
JQX C7  O8   DOUB N N 18 
JQX C15 C16  SING N N 19 
JQX C21 C22  DOUB Y N 20 
JQX C21 C19  SING Y N 21 
JQX C22 C23  SING Y N 22 
JQX C11 C10  SING N N 23 
JQX C10 C18  SING N N 24 
JQX C16 C19  SING N N 25 
JQX C16 C17  SING N N 26 
JQX C19 C25  DOUB Y N 27 
JQX C23 CL26 SING N N 28 
JQX C23 C24  DOUB Y N 29 
JQX C25 C24  SING Y N 30 
JQX C18 C17  SING N N 31 
JQX C10 H1   SING N N 32 
JQX C11 H2   SING N N 33 
JQX C11 H3   SING N N 34 
JQX C13 H4   SING N N 35 
JQX C13 H5   SING N N 36 
JQX C15 H6   SING N N 37 
JQX C15 H7   SING N N 38 
JQX C16 H8   SING N N 39 
JQX C17 H9   SING N N 40 
JQX C17 H10  SING N N 41 
JQX C18 H11  SING N N 42 
JQX C18 H12  SING N N 43 
JQX C21 H13  SING N N 44 
JQX C22 H14  SING N N 45 
JQX C24 H15  SING N N 46 
JQX C25 H16  SING N N 47 
JQX C1  H17  SING N N 48 
JQX C5  H18  SING N N 49 
JQX C6  H19  SING N N 50 
JQX C14 H21  SING N N 51 
JQX C14 H22  SING N N 52 
JQX C29 H23  SING N N 53 
JQX C29 H24  SING N N 54 
JQX C29 H25  SING N N 55 
# 
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 
JQX InChI            InChI                1.06  "InChI=1S/C22H24BrClN2O2/c1-28-20-4-2-3-19(21(20)23)22(27)26-12-11-25-13-16(7-10-18(25)14-26)15-5-8-17(24)9-6-15/h2-6,8-9,16,18H,7,10-14H2,1H3/t16-,18+/m0/s1" 
JQX InChIKey         InChI                1.06  BKTASVDLNMGMFP-FUHWJXTLSA-N                                                                                                                                    
JQX SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(Cl)cc4"                                                                                                     
JQX SMILES           CACTVS               3.385 "COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[CH]3C2)c4ccc(Cl)cc4"                                                                                                        
JQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(cc4)Cl"                                                                                                     
JQX SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1Br)C(=O)N2CCN3CC(CCC3C2)c4ccc(cc4)Cl"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           JQX 
_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        "[(7~{R},9~{a}~{R})-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JQX "Create component"  2022-05-07 PDBE 
JQX "Modify descriptor" 2022-08-22 RCSB 
JQX "Initial release"   2022-09-21 RCSB 
# 
