data_JGW
#

_chem_comp.id                                   JGW
_chem_comp.name                                 "2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H18 F3 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-25
_chem_comp.pdbx_modified_date                   2021-06-25
_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                       409.400
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JGW
_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       6QTE
_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
JGW  C9   C1   C  0  1  Y  N  N  -67.242  -64.220  29.670   2.319  -1.251   0.552  C9   JGW   1  
JGW  C7   C2   C  0  1  N  N  N  -69.511  -64.058  31.010   3.346   0.433   2.027  C7   JGW   2  
JGW  C6   C3   C  0  1  N  N  N  -67.696  -62.266  31.285   4.747  -0.801   0.431  C6   JGW   3  
JGW  C4   C4   C  0  1  Y  N  N  -69.953  -62.249  32.487   4.357   1.635   0.301  C4   JGW   4  
JGW  C2   C5   C  0  1  Y  N  N  -70.439  -60.431  33.992   5.167   2.918  -1.559  C2   JGW   5  
JGW  C1   C6   C  0  1  Y  N  N  -69.195  -59.836  33.749   5.697   1.775  -2.137  C1   JGW   6  
JGW  C12  C7   C  0  1  Y  N  N  -65.557  -65.458  27.759   0.068  -1.894  -0.918  C12  JGW   7  
JGW  C15  C8   C  0  1  N  N  N  -64.654  -66.165  26.744  -1.159  -2.245  -1.720  C15  JGW   8  
JGW  C16  C9   C  0  1  Y  N  N  -64.681  -67.627  27.149  -2.375  -1.636  -1.070  C16  JGW   9  
JGW  C19  C10  C  0  1  Y  N  N  -64.856  -70.300  27.979  -4.606  -0.518   0.124  C19  JGW  10  
JGW  C20  C11  C  0  1  Y  N  N  -63.608  -69.658  27.894  -4.188  -1.790   0.486  C20  JGW  11  
JGW  C21  C12  C  0  1  Y  N  N  -63.510  -68.323  27.484  -3.073  -2.346  -0.112  C21  JGW  12  
JGW  C22  C13  C  0  1  N  N  N  -65.684  -71.997  29.587  -6.076   1.343   0.285  C22  JGW  13  
JGW  F2   F1   F  0  1  N  N  N  -65.694  -71.034  30.498  -7.220   1.750   0.980  F2   JGW  14  
JGW  F    F2   F  0  1  N  N  N  -65.123  -73.067  30.117  -6.345   1.334  -1.088  F    JGW  15  
JGW  F1   F3   F  0  1  N  N  N  -66.937  -72.285  29.284  -5.029   2.232   0.549  F1   JGW  16  
JGW  O1   O1   O  0  1  N  N  N  -64.964  -71.616  28.390  -5.705   0.030   0.707  O1   JGW  17  
JGW  C18  C14  C  0  1  Y  N  N  -66.016  -69.591  27.653  -3.900   0.195  -0.834  C18  JGW  18  
JGW  C17  C15  C  0  1  Y  N  N  -65.927  -68.264  27.239  -2.786  -0.366  -1.429  C17  JGW  19  
JGW  C11  C16  C  0  1  Y  N  N  -65.524  -65.810  29.127   0.485  -2.724   0.106  C11  JGW  20  
JGW  C10  C17  C  0  1  Y  N  N  -66.351  -65.207  30.079   1.611  -2.402   0.841  C10  JGW  21  
JGW  C13  C18  C  0  1  Y  N  N  -66.454  -64.469  27.353   0.770  -0.737  -1.200  C13  JGW  22  
JGW  C14  C19  C  0  1  Y  N  N  -67.283  -63.856  28.311   1.899  -0.418  -0.468  C14  JGW  23  
JGW  C8   C20  C  0  1  N  N  R  -68.144  -63.535  30.647   3.546  -0.900   1.354  C8   JGW  24  
JGW  O    O2   O  0  1  N  N  N  -66.587  -61.749  31.048   5.529  -1.718   0.295  O    JGW  25  
JGW  C5   C21  C  0  1  Y  N  N  -68.625  -61.601  32.228   4.906   0.474  -0.290  C5   JGW  26  
JGW  C    C22  C  0  1  Y  N  N  -68.280  -60.405  32.864   5.571   0.552  -1.509  C    JGW  27  
JGW  C23  C23  C  0  1  N  N  N  -70.074  -65.329  30.432   2.689   0.464   3.382  C23  JGW  28  
JGW  N    N1   N  0  1  N  N  N  -70.300  -63.401  31.881   3.716   1.542   1.500  N    JGW  29  
JGW  C3   C24  C  0  1  Y  N  N  -70.828  -61.628  33.380   4.501   2.857  -0.351  C3   JGW  30  
JGW  H1   H1   H  0  1  N  N  N  -71.122  -59.949  34.676   5.275   3.868  -2.060  H1   JGW  31  
JGW  H2   H2   H  0  1  N  N  N  -68.939  -58.918  34.257   6.212   1.842  -3.084  H2   JGW  32  
JGW  H3   H3   H  0  1  N  N  N  -63.629  -65.768  26.795  -1.055  -1.855  -2.733  H3   JGW  33  
JGW  H4   H4   H  0  1  N  N  N  -65.046  -66.039  25.724  -1.271  -3.328  -1.757  H4   JGW  34  
JGW  H5   H5   H  0  1  N  N  N  -62.711  -70.203  28.149  -4.736  -2.347   1.232  H5   JGW  35  
JGW  H6   H6   H  0  1  N  N  N  -62.548  -67.836  27.426  -2.748  -3.337   0.170  H6   JGW  36  
JGW  H7   H7   H  0  1  N  N  N  -66.981  -70.072  27.722  -4.223   1.186  -1.118  H7   JGW  37  
JGW  H8   H8   H  0  1  N  N  N  -66.825  -67.721  26.985  -2.235   0.189  -2.175  H8   JGW  38  
JGW  H9   H9   H  0  1  N  N  N  -64.833  -66.575  29.450  -0.063  -3.628   0.326  H9   JGW  39  
JGW  H10  H10  H  0  1  N  N  N  -66.299  -65.503  31.116   1.937  -3.050   1.641  H10  JGW  40  
JGW  H11  H11  H  0  1  N  N  N  -66.511  -64.177  26.315   0.444  -0.088  -2.000  H11  JGW  41  
JGW  H12  H12  H  0  1  N  N  N  -67.970  -63.085  27.995   2.452   0.482  -0.693  H12  JGW  42  
JGW  H13  H13  H  0  1  N  N  N  -67.699  -64.112  31.471   3.723  -1.667   2.108  H13  JGW  43  
JGW  H14  H14  H  0  1  N  N  N  -67.327  -59.933  32.674   5.986  -0.338  -1.960  H14  JGW  44  
JGW  H15  H15  H  0  1  N  N  N  -71.079  -65.506  30.843   2.623   1.495   3.731  H15  JGW  45  
JGW  H16  H16  H  0  1  N  N  N  -70.136  -65.238  29.338   1.687   0.041   3.310  H16  JGW  46  
JGW  H17  H17  H  0  1  N  N  N  -69.418  -66.172  30.693   3.280  -0.121   4.087  H17  JGW  47  
JGW  H18  H18  H  0  1  N  N  N  -71.792  -62.065  33.596   4.092   3.755   0.087  H18  JGW  48  
#   #
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
JGW  C15  C16  SING  N  N   1  
JGW  C15  C12  SING  N  N   2  
JGW  C16  C17  DOUB  Y  N   3  
JGW  C16  C21  SING  Y  N   4  
JGW  C17  C18  SING  Y  N   5  
JGW  C13  C12  DOUB  Y  N   6  
JGW  C13  C14  SING  Y  N   7  
JGW  C21  C20  DOUB  Y  N   8  
JGW  C18  C19  DOUB  Y  N   9  
JGW  C12  C11  SING  Y  N  10  
JGW  C20  C19  SING  Y  N  11  
JGW  C19  O1   SING  N  N  12  
JGW  C14  C9   DOUB  Y  N  13  
JGW  O1   C22  SING  N  N  14  
JGW  C11  C10  DOUB  Y  N  15  
JGW  F1   C22  SING  N  N  16  
JGW  C22  F    SING  N  N  17  
JGW  C22  F2   SING  N  N  18  
JGW  C9   C10  SING  Y  N  19  
JGW  C9   C8   SING  N  N  20  
JGW  C23  C7   SING  N  N  21  
JGW  C8   C7   SING  N  N  22  
JGW  C8   C6   SING  N  N  23  
JGW  C7   N    DOUB  N  N  24  
JGW  O    C6   DOUB  N  N  25  
JGW  C6   C5   SING  N  N  26  
JGW  N    C4   SING  N  N  27  
JGW  C5   C4   DOUB  Y  N  28  
JGW  C5   C    SING  Y  N  29  
JGW  C4   C3   SING  Y  N  30  
JGW  C    C1   DOUB  Y  N  31  
JGW  C3   C2   DOUB  Y  N  32  
JGW  C1   C2   SING  Y  N  33  
JGW  C2   H1   SING  N  N  34  
JGW  C1   H2   SING  N  N  35  
JGW  C15  H3   SING  N  N  36  
JGW  C15  H4   SING  N  N  37  
JGW  C20  H5   SING  N  N  38  
JGW  C21  H6   SING  N  N  39  
JGW  C18  H7   SING  N  N  40  
JGW  C17  H8   SING  N  N  41  
JGW  C11  H9   SING  N  N  42  
JGW  C10  H10  SING  N  N  43  
JGW  C13  H11  SING  N  N  44  
JGW  C14  H12  SING  N  N  45  
JGW  C8   H13  SING  N  N  46  
JGW  C    H14  SING  N  N  47  
JGW  C23  H15  SING  N  N  48  
JGW  C23  H16  SING  N  N  49  
JGW  C23  H17  SING  N  N  50  
JGW  C3   H18  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
JGW  InChI             InChI                 1.03   "InChI=1S/C24H18F3NO2/c1-15-22(23(29)20-4-2-3-5-21(20)28-15)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13,22H,14H2,1H3/t22-/m0/s1"  
JGW  InChIKey          InChI                 1.03   GICIDYUDUAQJFR-QFIPXVFZSA-N  
JGW  SMILES_CANONICAL  CACTVS                3.385  "CC1=Nc2ccccc2C(=O)[C@@H]1c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3"  
JGW  SMILES            CACTVS                3.385  "CC1=Nc2ccccc2C(=O)[CH]1c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3"  
JGW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=Nc2ccccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F"  
JGW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=Nc2ccccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          JGW
_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       "2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-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
JGW  "Create component"  2019-02-25  RCSB  
JGW  "Initial release"   2021-06-30  RCSB  
##
