data_QTH
#

_chem_comp.id                                   QTH
_chem_comp.name                                 "1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H23 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2020-08-06
_chem_comp.pdbx_modified_date                   2020-09-04
_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                       315.431
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QTH
_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       7A06
_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
QTH  CAP  C1   C  0  1  N  N  N  -21.496  14.604  10.299   5.921  -0.334  -0.204  CAP  QTH   1  
QTH  CAN  C2   C  0  1  N  N  N  -21.838  14.380  11.698   6.669  -1.640  -0.527  CAN  QTH   2  
QTH  CAO  C3   C  0  1  N  N  N  -23.183  13.718  11.676   5.850  -2.756   0.162  CAO  QTH   3  
QTH  CAQ  C4   C  0  1  N  N  N  -23.020  12.720  10.582   4.451  -2.110   0.323  CAQ  QTH   4  
QTH  NAW  N1   N  0  1  N  N  N  -22.143  13.420   9.603   4.766  -0.695   0.646  NAW  QTH   5  
QTH  CAV  C5   C  0  1  Y  N  N  -21.936  13.107   8.332   3.676   0.131   0.384  CAV  QTH   6  
QTH  CAK  C6   C  0  1  Y  N  N  -22.711  12.118   7.734   3.046   0.832   1.411  CAK  QTH   7  
QTH  CAM  C7   C  0  1  Y  N  N  -22.545  11.758   6.411   1.970   1.640   1.109  CAM  QTH   8  
QTH  CAJ  C8   C  0  1  Y  N  N  -20.947  13.752   7.556   3.190   0.282  -0.915  CAJ  QTH   9  
QTH  CAL  C9   C  0  1  Y  N  N  -20.787  13.378   6.235   2.108   1.110  -1.133  CAL  QTH  10  
QTH  NAX  N2   N  1  1  Y  N  N  -21.571  12.362   5.659   1.536   1.753  -0.132  NAX  QTH  11  
QTH  CAR  C10  C  0  1  N  N  N  -21.438  12.001   4.249   0.389   2.622  -0.409  CAR  QTH  12  
QTH  CAS  C11  C  0  1  Y  N  N  -20.715  10.778   4.051  -0.884   1.822  -0.302  CAS  QTH  13  
QTH  CAG  C12  C  0  1  Y  N  N  -20.005  10.084   5.048  -1.540   1.731   0.913  CAG  QTH  14  
QTH  CAI  C13  C  0  1  Y  N  N  -19.342   8.887   4.748  -2.706   1.000   1.017  CAI  QTH  15  
QTH  CAF  C14  C  0  1  Y  N  N  -20.762  10.231   2.773  -1.396   1.188  -1.419  CAF  QTH  16  
QTH  CAH  C15  C  0  1  Y  N  N  -20.116   9.034   2.491  -2.561   0.455  -1.327  CAH  QTH  17  
QTH  CAU  C16  C  0  1  Y  N  N  -19.400   8.348   3.464  -3.223   0.355  -0.104  CAU  QTH  18  
QTH  CAT  C17  C  0  1  Y  N  N  -18.753   7.147   3.131  -4.477  -0.432   0.001  CAT  QTH  19  
QTH  CAD  C18  C  0  1  Y  N  N  -18.799   6.062   4.009  -5.139  -0.532   1.223  CAD  QTH  20  
QTH  CAB  C19  C  0  1  Y  N  N  -18.152   4.865   3.683  -6.305  -1.265   1.316  CAB  QTH  21  
QTH  CAA  C20  C  0  1  Y  N  N  -17.451   4.726   2.495  -6.817  -1.899   0.198  CAA  QTH  22  
QTH  CAC  C21  C  0  1  Y  N  N  -17.394   5.795   1.615  -6.164  -1.803  -1.018  CAC  QTH  23  
QTH  CAE  C22  C  0  1  Y  N  N  -18.050   6.998   1.919  -5.000  -1.068  -1.123  CAE  QTH  24  
QTH  H1   H1   H  0  1  N  N  N  -20.406  14.603  10.152   6.580   0.348   0.334  H1   QTH  25  
QTH  H2   H2   H  0  1  N  N  N  -21.914  15.554   9.936   5.575   0.134  -1.126  H2   QTH  26  
QTH  H3   H3   H  0  1  N  N  N  -21.094  13.726  12.176   6.697  -1.803  -1.605  H3   QTH  27  
QTH  H4   H4   H  0  1  N  N  N  -21.888  15.336  12.240   7.681  -1.607  -0.124  H4   QTH  28  
QTH  H5   H5   H  0  1  N  N  N  -23.980  14.440  11.443   5.796  -3.642  -0.470  H5   QTH  29  
QTH  H6   H6   H  0  1  N  N  N  -23.402  13.227  12.635   6.278  -3.003   1.134  H6   QTH  30  
QTH  H7   H7   H  0  1  N  N  N  -23.991  12.469  10.131   3.888  -2.176  -0.607  H7   QTH  31  
QTH  H8   H8   H  0  1  N  N  N  -22.540  11.803  10.954   3.902  -2.580   1.139  H8   QTH  32  
QTH  H9   H9   H  0  1  N  N  N  -23.465  11.617   8.322   3.395   0.744   2.429  H9   QTH  33  
QTH  H10  H10  H  0  1  N  N  N  -23.180  11.004   5.971   1.475   2.187   1.898  H10  QTH  34  
QTH  H11  H11  H  0  1  N  N  N  -20.327  14.524   7.987   3.654  -0.241  -1.738  H11  QTH  35  
QTH  H12  H12  H  0  1  N  N  N  -20.043  13.877   5.631   1.725   1.233  -2.135  H12  QTH  36  
QTH  H13  H13  H  0  1  N  N  N  -20.907  12.811   3.728   0.368   3.437   0.314  H13  QTH  37  
QTH  H14  H14  H  0  1  N  N  N  -22.444  11.887   3.820   0.477   3.031  -1.415  H14  QTH  38  
QTH  H15  H15  H  0  1  N  N  N  -19.971  10.478   6.053  -1.138   2.231   1.781  H15  QTH  39  
QTH  H16  H16  H  0  1  N  N  N  -18.781   8.378   5.518  -3.217   0.929   1.966  H16  QTH  40  
QTH  H17  H17  H  0  1  N  N  N  -21.306  10.742   1.992  -0.882   1.266  -2.366  H17  QTH  41  
QTH  H18  H18  H  0  1  N  N  N  -20.172   8.627   1.492  -2.960  -0.040  -2.200  H18  QTH  42  
QTH  H19  H19  H  0  1  N  N  N  -19.336   6.147   4.942  -4.740  -0.038   2.097  H19  QTH  43  
QTH  H20  H20  H  0  1  N  N  N  -18.200   4.033   4.370  -6.818  -1.343   2.263  H20  QTH  44  
QTH  H21  H21  H  0  1  N  N  N  -16.955   3.796   2.258  -7.729  -2.471   0.275  H21  QTH  45  
QTH  H22  H22  H  0  1  N  N  N  -16.842   5.702   0.691  -6.570  -2.297  -1.888  H22  QTH  46  
QTH  H23  H23  H  0  1  N  N  N  -18.016   7.818   1.217  -4.491  -0.994  -2.072  H23  QTH  47  
#   #
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
QTH  CAC  CAE  DOUB  Y  N   1  
QTH  CAC  CAA  SING  Y  N   2  
QTH  CAE  CAT  SING  Y  N   3  
QTH  CAH  CAF  DOUB  Y  N   4  
QTH  CAH  CAU  SING  Y  N   5  
QTH  CAA  CAB  DOUB  Y  N   6  
QTH  CAF  CAS  SING  Y  N   7  
QTH  CAT  CAU  SING  N  N   8  
QTH  CAT  CAD  DOUB  Y  N   9  
QTH  CAU  CAI  DOUB  Y  N  10  
QTH  CAB  CAD  SING  Y  N  11  
QTH  CAS  CAR  SING  N  N  12  
QTH  CAS  CAG  DOUB  Y  N  13  
QTH  CAR  NAX  SING  N  N  14  
QTH  CAI  CAG  SING  Y  N  15  
QTH  NAX  CAL  DOUB  Y  N  16  
QTH  NAX  CAM  SING  Y  N  17  
QTH  CAL  CAJ  SING  Y  N  18  
QTH  CAM  CAK  DOUB  Y  N  19  
QTH  CAJ  CAV  DOUB  Y  N  20  
QTH  CAK  CAV  SING  Y  N  21  
QTH  CAV  NAW  SING  N  N  22  
QTH  NAW  CAP  SING  N  N  23  
QTH  NAW  CAQ  SING  N  N  24  
QTH  CAP  CAN  SING  N  N  25  
QTH  CAQ  CAO  SING  N  N  26  
QTH  CAO  CAN  SING  N  N  27  
QTH  CAP  H1   SING  N  N  28  
QTH  CAP  H2   SING  N  N  29  
QTH  CAN  H3   SING  N  N  30  
QTH  CAN  H4   SING  N  N  31  
QTH  CAO  H5   SING  N  N  32  
QTH  CAO  H6   SING  N  N  33  
QTH  CAQ  H7   SING  N  N  34  
QTH  CAQ  H8   SING  N  N  35  
QTH  CAK  H9   SING  N  N  36  
QTH  CAM  H10  SING  N  N  37  
QTH  CAJ  H11  SING  N  N  38  
QTH  CAL  H12  SING  N  N  39  
QTH  CAR  H13  SING  N  N  40  
QTH  CAR  H14  SING  N  N  41  
QTH  CAG  H15  SING  N  N  42  
QTH  CAI  H16  SING  N  N  43  
QTH  CAF  H17  SING  N  N  44  
QTH  CAH  H18  SING  N  N  45  
QTH  CAD  H19  SING  N  N  46  
QTH  CAB  H20  SING  N  N  47  
QTH  CAA  H21  SING  N  N  48  
QTH  CAC  H22  SING  N  N  49  
QTH  CAE  H23  SING  N  N  50  
#   #
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
QTH  InChI             InChI                 1.03   "InChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1"  
QTH  InChIKey          InChI                 1.03   XOUNRIZMFAXTRS-UHFFFAOYSA-N  
QTH  SMILES_CANONICAL  CACTVS                3.385  "C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2"  
QTH  SMILES            CACTVS                3.385  "C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2"  
QTH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc(cc2)C[n+]3ccc(cc3)N4CCCC4"  
QTH  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc(cc2)C[n+]3ccc(cc3)N4CCCC4"  
#
_pdbx_chem_comp_identifier.comp_id          QTH
_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-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QTH  "Create component"  2020-08-06  PDBE  
QTH  "Initial release"   2020-09-09  RCSB  
##
