data_QJT
#

_chem_comp.id                                   QJT
_chem_comp.name                                 "1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H32 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-18
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       328.492
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QJT
_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       6ZFZ
_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
QJT  N1   N1   N  0  1  N  N  N  21.201  19.989   -4.867   1.609  -0.886  -0.932  N1   QJT   1  
QJT  C4   C1   C  0  1  N  N  N  21.054  16.298   -2.444   5.670  -0.721   0.393  C4   QJT   2  
QJT  C5   C2   C  0  1  N  N  N  20.642  17.432   -3.421   4.442  -0.526  -0.498  C5   QJT   3  
QJT  C6   C3   C  0  1  N  N  N  21.563  17.527   -4.663   3.395   0.306   0.248  C6   QJT   4  
QJT  C7   C4   C  0  1  N  N  N  21.182  18.645   -5.647   2.145   0.446  -0.624  C7   QJT   5  
QJT  C8   C5   C  0  1  N  N  N  20.234  19.993   -3.638   2.579  -1.686  -1.690  C8   QJT   6  
QJT  C10  C6   C  0  1  N  N  N  20.899  21.194   -5.787   0.332  -0.786  -1.651  C10  QJT   7  
QJT  C13  C7   C  0  1  N  N  N  22.617  23.451   -9.536  -3.229   1.865  -0.580  C13  QJT   8  
QJT  C15  C8   C  0  1  N  N  N  25.124  24.148   -9.886  -5.471   1.598   0.454  C15  QJT   9  
QJT  C17  C9   C  0  1  Y  N  N  25.166  24.448   -8.392  -5.038   0.186   0.741  C17  QJT  10  
QJT  C20  C10  C  0  1  Y  N  N  26.393  25.298   -6.468  -5.420  -1.929   1.795  C20  QJT  11  
QJT  C21  C11  C  0  1  Y  N  N  26.320  25.018   -7.831  -5.819  -0.632   1.533  C21  QJT  12  
QJT  C1   C12  C  0  1  N  N  N  23.180  13.772   -1.520   8.239   1.789   1.780  C1   QJT  13  
QJT  O1   O1   O  0  1  N  N  N  21.611  22.946  -10.059  -2.549   2.566  -1.300  O1   QJT  14  
QJT  C2   C13  C  0  1  N  N  N  21.721  13.843   -1.997   7.569   0.436   1.532  C2   QJT  15  
QJT  N2   N2   N  0  1  N  N  N  22.878  23.534   -8.174  -3.064   0.530  -0.603  N2   QJT  16  
QJT  C3   C14  C  0  1  N  N  N  21.424  14.923   -3.049   6.340   0.632   0.641  C3   QJT  17  
QJT  C9   C15  C  0  1  N  N  N  20.570  18.808   -2.698   3.842  -1.890  -0.850  C9   QJT  18  
QJT  C11  C16  C  0  1  N  N  N  22.061  21.564   -6.725  -0.723  -0.167  -0.733  C11  QJT  19  
QJT  C12  C17  C  0  1  N  N  N  21.815  22.974   -7.293  -2.053  -0.063  -1.482  C12  QJT  20  
QJT  C14  C18  C  0  1  N  N  N  23.692  24.064  -10.468  -4.243   2.500   0.333  C14  QJT  21  
QJT  C16  C19  C  0  1  Y  N  N  24.050  24.128   -7.567  -3.850  -0.295   0.207  C16  QJT  22  
QJT  C18  C20  C  0  1  Y  N  N  24.160  24.433   -6.185  -3.451  -1.598   0.472  C18  QJT  23  
QJT  C19  C21  C  0  1  Y  N  N  25.310  25.001   -5.643  -4.238  -2.411   1.265  C19  QJT  24  
QJT  H2   H2   H  0  1  N  N  N  21.928  16.654   -1.879   5.363  -1.155   1.345  H2   QJT  25  
QJT  H3   H3   H  0  1  N  N  N  20.212  16.137   -1.755   6.374  -1.390  -0.101  H3   QJT  26  
QJT  H4   H4   H  0  1  N  N  N  19.629  17.200   -3.782   4.733  -0.010  -1.413  H4   QJT  27  
QJT  H5   H5   H  0  1  N  N  N  21.520  16.567   -5.198   3.133  -0.192   1.182  H5   QJT  28  
QJT  H6   H6   H  0  1  N  N  N  22.591  17.708   -4.317   3.801   1.294   0.465  H6   QJT  29  
QJT  H7   H7   H  0  1  N  N  N  20.176  18.461   -6.052   2.405   0.956  -1.551  H7   QJT  30  
QJT  H8   H8   H  0  1  N  N  N  21.908  18.681   -6.472   1.392   1.026  -0.089  H8   QJT  31  
QJT  H9   H9   H  0  1  N  N  N  20.348  20.939   -3.088   2.142  -2.655  -1.930  H9   QJT  32  
QJT  H10  H10  H  0  1  N  N  N  19.196  19.896   -3.990   2.837  -1.166  -2.612  H10  QJT  33  
QJT  H11  H11  H  0  1  N  N  N  20.672  22.065   -5.155   0.460  -0.159  -2.533  H11  QJT  34  
QJT  H12  H12  H  0  1  N  N  N  20.021  20.949   -6.402   0.009  -1.782  -1.957  H12  QJT  35  
QJT  H13  H13  H  0  1  N  N  N  25.626  23.185  -10.060  -6.023   1.625  -0.486  H13  QJT  36  
QJT  H14  H14  H  0  1  N  N  N  25.667  24.945  -10.415  -6.112   1.952   1.262  H14  QJT  37  
QJT  H15  H15  H  0  1  N  N  N  27.285  25.743   -6.053  -6.032  -2.566   2.415  H15  QJT  38  
QJT  H16  H16  H  0  1  N  N  N  27.164  25.243   -8.466  -6.743  -0.259   1.949  H16  QJT  39  
QJT  H17  H17  H  0  1  N  N  N  23.284  12.971   -0.773   9.114   1.650   2.415  H17  QJT  40  
QJT  H18  H18  H  0  1  N  N  N  23.836  13.561   -2.377   8.546   2.223   0.828  H18  QJT  41  
QJT  H19  H19  H  0  1  N  N  N  23.465  14.734   -1.068   7.535   2.459   2.274  H19  QJT  42  
QJT  H20  H20  H  0  1  N  N  N  21.086  14.039   -1.120   8.273  -0.233   1.038  H20  QJT  43  
QJT  H21  H21  H  0  1  N  N  N  21.457  12.866   -2.429   7.262   0.003   2.484  H21  QJT  44  
QJT  H22  H22  H  0  1  N  N  N  20.584  14.580   -3.671   6.647   1.065  -0.311  H22  QJT  45  
QJT  H23  H23  H  0  1  N  N  N  22.318  15.050   -3.678   5.636   1.301   1.135  H23  QJT  46  
QJT  H24  H24  H  0  1  N  N  N  21.545  19.004   -2.228   4.568  -2.471  -1.419  H24  QJT  47  
QJT  H25  H25  H  0  1  N  N  N  19.793  18.751   -1.921   3.587  -2.423   0.067  H25  QJT  48  
QJT  H26  H26  H  0  1  N  N  N  22.115  20.838   -7.550  -0.851  -0.794   0.149  H26  QJT  49  
QJT  H27  H27  H  0  1  N  N  N  23.007  21.552   -6.163  -0.400   0.828  -0.427  H27  QJT  50  
QJT  H28  H28  H  0  1  N  N  N  21.692  23.660   -6.442  -2.376  -1.058  -1.788  H28  QJT  51  
QJT  H29  H29  H  0  1  N  N  N  20.882  22.941   -7.875  -1.925   0.564  -2.364  H29  QJT  52  
QJT  H30  H30  H  0  1  N  N  N  23.372  25.085  -10.725  -3.802   2.646   1.319  H30  QJT  53  
QJT  H31  H31  H  0  1  N  N  N  23.735  23.452  -11.381  -4.542   3.466  -0.075  H31  QJT  54  
QJT  H32  H32  H  0  1  N  N  N  23.326  24.218   -5.534  -2.528  -1.976   0.058  H32  QJT  55  
QJT  H33  H33  H  0  1  N  N  N  25.362  25.211   -4.585  -3.928  -3.425   1.473  H33  QJT  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
QJT  C14  C15  SING  N  N   1  
QJT  C14  C13  SING  N  N   2  
QJT  O1   C13  DOUB  N  N   3  
QJT  C15  C17  SING  N  N   4  
QJT  C13  N2   SING  N  N   5  
QJT  C17  C21  DOUB  Y  N   6  
QJT  C17  C16  SING  Y  N   7  
QJT  N2   C16  SING  N  N   8  
QJT  N2   C12  SING  N  N   9  
QJT  C21  C20  SING  Y  N  10  
QJT  C16  C18  DOUB  Y  N  11  
QJT  C12  C11  SING  N  N  12  
QJT  C11  C10  SING  N  N  13  
QJT  C20  C19  DOUB  Y  N  14  
QJT  C18  C19  SING  Y  N  15  
QJT  C10  N1   SING  N  N  16  
QJT  C7   N1   SING  N  N  17  
QJT  C7   C6   SING  N  N  18  
QJT  N1   C8   SING  N  N  19  
QJT  C6   C5   SING  N  N  20  
QJT  C8   C9   SING  N  N  21  
QJT  C5   C9   SING  N  N  22  
QJT  C5   C4   SING  N  N  23  
QJT  C3   C4   SING  N  N  24  
QJT  C3   C2   SING  N  N  25  
QJT  C2   C1   SING  N  N  26  
QJT  C4   H2   SING  N  N  27  
QJT  C4   H3   SING  N  N  28  
QJT  C5   H4   SING  N  N  29  
QJT  C6   H5   SING  N  N  30  
QJT  C6   H6   SING  N  N  31  
QJT  C7   H7   SING  N  N  32  
QJT  C7   H8   SING  N  N  33  
QJT  C8   H9   SING  N  N  34  
QJT  C8   H10  SING  N  N  35  
QJT  C10  H11  SING  N  N  36  
QJT  C10  H12  SING  N  N  37  
QJT  C15  H13  SING  N  N  38  
QJT  C15  H14  SING  N  N  39  
QJT  C20  H15  SING  N  N  40  
QJT  C21  H16  SING  N  N  41  
QJT  C1   H17  SING  N  N  42  
QJT  C1   H18  SING  N  N  43  
QJT  C1   H19  SING  N  N  44  
QJT  C2   H20  SING  N  N  45  
QJT  C2   H21  SING  N  N  46  
QJT  C3   H22  SING  N  N  47  
QJT  C3   H23  SING  N  N  48  
QJT  C9   H24  SING  N  N  49  
QJT  C9   H25  SING  N  N  50  
QJT  C11  H26  SING  N  N  51  
QJT  C11  H27  SING  N  N  52  
QJT  C12  H28  SING  N  N  53  
QJT  C12  H29  SING  N  N  54  
QJT  C14  H30  SING  N  N  55  
QJT  C14  H31  SING  N  N  56  
QJT  C18  H32  SING  N  N  57  
QJT  C19  H33  SING  N  N  58  
#   #
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
QJT  InChI             InChI                 1.03   "InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-23-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3"  
QJT  InChIKey          InChI                 1.03   PHMGZAICAOYEAF-UHFFFAOYSA-N  
QJT  SMILES_CANONICAL  CACTVS                3.385  "CCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1"  
QJT  SMILES            CACTVS                3.385  "CCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1"  
QJT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCC1CCN(CC1)CCCN2c3ccccc3CCC2=O"  
QJT  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCC1CCN(CC1)CCCN2c3ccccc3CCC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          QJT
_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-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-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
QJT  "Create component"  2020-06-18  PDBE  
QJT  "Initial release"   2021-10-06  RCSB  
##
