data_GMJ
#

_chem_comp.id                                   GMJ
_chem_comp.name                                 "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H23 Cl F N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-30
_chem_comp.pdbx_modified_date                   2018-10-12
_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                       375.864
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GMJ
_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       6DJZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
GMJ  C10  C1   C   0  1  N  N  N  11.405  38.301  -35.280  -1.970  -0.062  -0.264  C10  GMJ   1  
GMJ  C11  C2   C   0  1  N  N  N  10.225  37.886  -36.162  -1.068  -1.280  -0.476  C11  GMJ   2  
GMJ  C01  C3   C   0  1  Y  N  N  13.245  38.458  -31.623  -6.351  -0.739  -0.173  C01  GMJ   3  
GMJ  C02  C4   C   0  1  Y  N  N  14.254  38.637  -30.689  -7.720  -0.887  -0.132  C02  GMJ   4  
GMJ  C03  C5   C   0  1  Y  N  N  15.073  37.575  -30.336  -8.534   0.219   0.065  C03  GMJ   5  
GMJ  C04  C6   C   0  1  Y  N  N  14.886  36.332  -30.916  -7.977   1.479   0.223  C04  GMJ   6  
GMJ  C05  C7   C   0  1  Y  N  N  13.880  36.152  -31.848  -6.609   1.641   0.184  C05  GMJ   7  
GMJ  C06  C8   C   0  1  Y  N  N  13.059  37.211  -32.201  -5.782   0.529  -0.010  C06  GMJ   8  
GMJ  C07  C9   C   0  1  N  N  N  11.957  36.979  -33.232  -4.322   0.694  -0.052  C07  GMJ   9  
GMJ  C09  C10  C   0  1  N  N  N  11.143  38.146  -33.783  -3.434  -0.506  -0.261  C09  GMJ  10  
GMJ  C13  C11  C   0  1  N  N  N  10.413  39.454  -37.623   1.218  -1.946  -0.913  C13  GMJ  11  
GMJ  C14  C12  C   0  1  N  N  N   9.145  39.907  -38.335   2.651  -1.427  -1.044  C14  GMJ  12  
GMJ  C15  C13  C   0  1  N  N  N   8.616  39.023  -39.374   3.116  -0.879   0.308  C15  GMJ  13  
GMJ  C16  C14  C   0  1  N  N  N   9.343  37.787  -39.509   2.155   0.224   0.760  C16  GMJ  14  
GMJ  C17  C15  C   0  1  N  N  N   9.659  37.181  -38.142   0.736  -0.343   0.839  C17  GMJ  15  
GMJ  C18  C16  C   0  1  Y  N  N   8.674  39.902  -40.744   4.506  -0.313   0.171  C18  GMJ  16  
GMJ  C19  C17  C   0  1  Y  N  N   9.868  40.124  -41.415   5.368  -0.330   1.251  C19  GMJ  17  
GMJ  C20  C18  C   0  1  Y  N  N   9.887  40.885  -42.576   6.643   0.189   1.127  C20  GMJ  18  
GMJ  C21  C19  C   0  1  Y  N  N   8.706  41.441  -43.054   7.056   0.726  -0.080  C21  GMJ  19  
GMJ  C22  C20  C   0  1  Y  N  N   7.519  41.228  -42.376   6.193   0.743  -1.161  C22  GMJ  20  
GMJ  C23  C21  C   0  1  Y  N  N   7.508  40.464  -41.223   4.920   0.218  -1.036  C23  GMJ  21  
GMJ  F26  F1   F   0  1  N  N  N  16.067  37.748  -29.416  -9.876   0.067   0.104  F26  GMJ  22  
GMJ  N12  N1   N   0  1  N  N  N  10.493  38.047  -37.316   0.338  -0.854  -0.479  N12  GMJ  23  
GMJ  O08  O1   O   0  1  N  N  N  11.731  35.878  -33.606  -3.832   1.795   0.081  O08  GMJ  24  
GMJ  O25  O2   O   0  1  N  N  N   7.281  38.748  -39.054   3.122  -1.932   1.274  O25  GMJ  25  
GMJ  CL1  CL1  CL  0  0  N  N  N   8.684  42.434  -44.537   8.657   1.378  -0.237  CL1  GMJ  26  
GMJ  H1   H1   H   0  1  N  N  N  12.272  37.679  -35.546  -1.730   0.406   0.691  H1   GMJ  27  
GMJ  H2   H2   H   0  1  N  N  N  11.635  39.357  -35.484  -1.809   0.654  -1.070  H2   GMJ  28  
GMJ  H3   H3   H   0  1  N  N  N   9.347  38.497  -35.905  -1.229  -1.996   0.330  H3   GMJ  29  
GMJ  H4   H4   H   0  1  N  N  N   9.997  36.824  -35.987  -1.308  -1.748  -1.431  H4   GMJ  30  
GMJ  H5   H5   H   0  1  N  N  N  12.607  39.285  -31.899  -5.718  -1.601  -0.326  H5   GMJ  31  
GMJ  H6   H6   H   0  1  N  N  N  14.402  39.606  -30.235  -8.160  -1.865  -0.253  H6   GMJ  32  
GMJ  H7   H7   H   0  1  N  N  N  15.524  35.505  -30.641  -8.616   2.336   0.375  H7   GMJ  33  
GMJ  H8   H8   H   0  1  N  N  N  13.734  35.183  -32.302  -6.177   2.623   0.306  H8   GMJ  34  
GMJ  H9   H9   H   0  1  N  N  N  11.434  39.071  -33.264  -3.674  -0.974  -1.216  H9   GMJ  35  
GMJ  H10  H10  H   0  1  N  N  N  10.072  37.954  -33.618  -3.595  -1.222   0.545  H10  GMJ  36  
GMJ  H11  H11  H   0  1  N  N  N  11.269  39.708  -38.265   0.879  -2.325  -1.878  H11  GMJ  37  
GMJ  H12  H12  H   0  1  N  N  N  10.486  40.010  -36.677   1.189  -2.750  -0.178  H12  GMJ  38  
GMJ  H13  H13  H   0  1  N  N  N   9.356  40.880  -38.803   3.307  -2.242  -1.351  H13  GMJ  39  
GMJ  H14  H14  H   0  1  N  N  N   8.362  40.029  -37.573   2.684  -0.633  -1.790  H14  GMJ  40  
GMJ  H15  H15  H   0  1  N  N  N   8.735  37.074  -40.086   2.456   0.589   1.742  H15  GMJ  41  
GMJ  H16  H16  H   0  1  N  N  N  10.285  37.981  -40.042   2.180   1.045   0.043  H16  GMJ  42  
GMJ  H17  H17  H   0  1  N  N  N   8.713  36.996  -37.613   0.709  -1.154   1.566  H17  GMJ  43  
GMJ  H18  H18  H   0  1  N  N  N  10.186  36.228  -38.294   0.047   0.444   1.146  H18  GMJ  44  
GMJ  H19  H19  H   0  1  N  N  N  10.786  39.703  -41.033   5.046  -0.749   2.193  H19  GMJ  45  
GMJ  H20  H20  H   0  1  N  N  N  10.815  41.044  -43.105   7.317   0.176   1.971  H20  GMJ  46  
GMJ  H21  H21  H   0  1  N  N  N   6.601  41.658  -42.747   6.515   1.161  -2.103  H21  GMJ  47  
GMJ  H22  H22  H   0  1  N  N  N   6.580  40.306  -40.694   4.246   0.231  -1.880  H22  GMJ  48  
GMJ  H24  H24  H   0  1  N  N  N   7.246  38.235  -38.255   3.407  -1.656   2.155  H24  GMJ  49  
#   #
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
GMJ  CL1  C21  SING  N  N   1  
GMJ  C21  C20  DOUB  Y  N   2  
GMJ  C21  C22  SING  Y  N   3  
GMJ  C20  C19  SING  Y  N   4  
GMJ  C22  C23  DOUB  Y  N   5  
GMJ  C19  C18  DOUB  Y  N   6  
GMJ  C23  C18  SING  Y  N   7  
GMJ  C18  C15  SING  N  N   8  
GMJ  C16  C15  SING  N  N   9  
GMJ  C16  C17  SING  N  N  10  
GMJ  C15  O25  SING  N  N  11  
GMJ  C15  C14  SING  N  N  12  
GMJ  C14  C13  SING  N  N  13  
GMJ  C17  N12  SING  N  N  14  
GMJ  C13  N12  SING  N  N  15  
GMJ  N12  C11  SING  N  N  16  
GMJ  C11  C10  SING  N  N  17  
GMJ  C10  C09  SING  N  N  18  
GMJ  C09  C07  SING  N  N  19  
GMJ  O08  C07  DOUB  N  N  20  
GMJ  C07  C06  SING  N  N  21  
GMJ  C06  C05  DOUB  Y  N  22  
GMJ  C06  C01  SING  Y  N  23  
GMJ  C05  C04  SING  Y  N  24  
GMJ  C01  C02  DOUB  Y  N  25  
GMJ  C04  C03  DOUB  Y  N  26  
GMJ  C02  C03  SING  Y  N  27  
GMJ  C03  F26  SING  N  N  28  
GMJ  C10  H1   SING  N  N  29  
GMJ  C10  H2   SING  N  N  30  
GMJ  C11  H3   SING  N  N  31  
GMJ  C11  H4   SING  N  N  32  
GMJ  C01  H5   SING  N  N  33  
GMJ  C02  H6   SING  N  N  34  
GMJ  C04  H7   SING  N  N  35  
GMJ  C05  H8   SING  N  N  36  
GMJ  C09  H9   SING  N  N  37  
GMJ  C09  H10  SING  N  N  38  
GMJ  C13  H11  SING  N  N  39  
GMJ  C13  H12  SING  N  N  40  
GMJ  C14  H13  SING  N  N  41  
GMJ  C14  H14  SING  N  N  42  
GMJ  C16  H15  SING  N  N  43  
GMJ  C16  H16  SING  N  N  44  
GMJ  C17  H17  SING  N  N  45  
GMJ  C17  H18  SING  N  N  46  
GMJ  C19  H19  SING  N  N  47  
GMJ  C20  H20  SING  N  N  48  
GMJ  C22  H21  SING  N  N  49  
GMJ  C23  H22  SING  N  N  50  
GMJ  O25  H24  SING  N  N  51  
#   #
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
GMJ  SMILES            ACDLabs               12.01  "C(CC(c1ccc(F)cc1)=O)CN2CCC(O)(CC2)c3ccc(cc3)Cl"  
GMJ  InChI             InChI                 1.03   "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2"  
GMJ  InChIKey          InChI                 1.03   LNEPOXFFQSENCJ-UHFFFAOYSA-N  
GMJ  SMILES_CANONICAL  CACTVS                3.385  "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3"  
GMJ  SMILES            CACTVS                3.385  "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3"  
GMJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F"  
GMJ  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
GMJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one"  
GMJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-1-(4-fluorophenyl)butan-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
GMJ  "Create component"  2018-05-30  RCSB  
GMJ  "Initial release"   2018-10-17  RCSB  
##
