data_JHE
#

_chem_comp.id                                   JHE
_chem_comp.name                                 "3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H18 F3 N O3"
_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                       425.400
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JHE
_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       6QTH
_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
JHE  C1   C1   C  0  1  Y  N  N  -69.954  -62.413  32.590  -5.582  -1.120   0.026  C1   JHE   1  
JHE  C2   C2   C  0  1  Y  N  N  -68.593  -62.030  32.104  -5.321   0.079  -0.660  C2   JHE   2  
JHE  C3   C3   C  0  1  N  N  N  -68.463  -64.075  30.691  -3.099   0.130   0.229  C3   JHE   3  
JHE  C5   C4   C  0  1  Y  N  N  -70.598  -61.568  33.503  -6.830  -1.732  -0.086  C5   JHE   4  
JHE  C6   C5   C  0  1  Y  N  N  -69.961  -60.394  33.929  -7.802  -1.154  -0.872  C6   JHE   5  
JHE  C7   C6   C  0  1  Y  N  N  -68.687  -60.038  33.464  -7.545   0.029  -1.551  C7   JHE   6  
JHE  C8   C7   C  0  1  Y  N  N  -68.001  -60.844  32.558  -6.317   0.645  -1.449  C8   JHE   7  
JHE  C9   C8   C  0  1  N  N  N  -70.386  -65.816  30.598  -2.159  -1.586   1.763  C9   JHE   8  
JHE  C10  C9   C  0  1  Y  N  N  -67.643  -64.855  29.720  -1.794   0.818   0.314  C10  JHE   9  
JHE  C11  C10  C  0  1  Y  N  N  -66.785  -65.870  30.144  -1.223   1.087   1.559  C11  JHE  10  
JHE  C12  C11  C  0  1  Y  N  N  -66.007  -66.567  29.208  -0.005   1.729   1.631  C12  JHE  11  
JHE  C13  C12  C  0  1  Y  N  N  -66.090  -66.262  27.842   0.651   2.108   0.473  C13  JHE  12  
JHE  C14  C13  C  0  1  Y  N  N  -66.948  -65.245  27.436   0.090   1.845  -0.764  C14  JHE  13  
JHE  C15  C14  C  0  1  Y  N  N  -67.722  -64.543  28.365  -1.125   1.198  -0.851  C15  JHE  14  
JHE  C16  C15  C  0  1  N  N  N  -65.282  -66.982  26.773   1.981   2.811   0.559  C16  JHE  15  
JHE  C17  C16  C  0  1  Y  N  N  -65.104  -68.442  27.103   3.090   1.790   0.554  C17  JHE  16  
JHE  C19  C17  C  0  1  Y  N  N  -63.674  -70.265  27.756   4.661   0.444  -0.652  C19  JHE  17  
JHE  C21  C18  C  0  1  Y  N  N  -66.042  -70.638  27.379   4.562   0.324   1.745  C21  JHE  18  
JHE  C22  C19  C  0  1  Y  N  N  -66.210  -69.299  27.068   3.546   1.260   1.747  C22  JHE  19  
JHE  C23  C20  C  0  1  N  N  N  -65.660  -73.221  28.692   6.657  -1.377  -0.733  C23  JHE  20  
JHE  F2   F1   F  0  1  N  N  N  -66.121  -72.676  29.815   7.673  -2.323  -0.555  F2   JHE  21  
JHE  F    F2   F  0  1  N  N  N  -65.194  -74.416  28.990   7.179  -0.247  -1.371  F    JHE  22  
JHE  F1   F3   F  0  1  N  N  N  -66.650  -73.324  27.825   5.640  -1.928  -1.519  F1   JHE  23  
JHE  O2   O1   O  0  1  N  N  N  -64.625  -72.452  28.052   6.126  -1.003   0.540  O2   JHE  24  
JHE  C20  C21  C  0  1  Y  N  N  -64.781  -71.126  27.732   5.124  -0.085   0.544  C20  JHE  25  
JHE  C18  C22  C  0  1  Y  N  N  -63.835  -68.917  27.449   3.645   1.380  -0.644  C18  JHE  26  
JHE  C4   C23  C  0  1  N  N  N  -69.813  -64.528  31.129  -3.281  -1.027   0.927  C4   JHE  27  
JHE  C    C24  C  0  1  N  N  N  -70.573  -63.683  32.099  -4.516  -1.703   0.863  C    JHE  28  
JHE  O    O2   O  0  1  N  N  N  -71.707  -64.017  32.503  -4.699  -2.739   1.481  O    JHE  29  
JHE  N    N1   N  0  1  N  N  N  -67.917  -62.861  31.187  -4.084   0.676  -0.542  N    JHE  30  
JHE  O1   O3   O  0  1  N  N  N  -66.621  -62.449  30.748  -3.828   1.880  -1.241  O1   JHE  31  
JHE  H1   H1   H  0  1  N  N  N  -71.580  -61.819  33.877  -7.033  -2.653   0.440  H1   JHE  32  
JHE  H2   H2   H  0  1  N  N  N  -70.464  -59.748  34.633  -8.770  -1.625  -0.962  H2   JHE  33  
JHE  H3   H3   H  0  1  N  N  N  -68.230  -59.124  33.814  -8.316   0.472  -2.164  H3   JHE  34  
JHE  H4   H4   H  0  1  N  N  N  -67.020  -60.557  32.208  -6.128   1.566  -1.980  H4   JHE  35  
JHE  H5   H5   H  0  1  N  N  N  -71.383  -65.981  31.032  -2.167  -1.112   2.745  H5   JHE  36  
JHE  H6   H6   H  0  1  N  N  N  -70.469  -65.756  29.503  -2.293  -2.661   1.878  H6   JHE  37  
JHE  H7   H7   H  0  1  N  N  N  -69.724  -66.651  30.871  -1.206  -1.388   1.272  H7   JHE  38  
JHE  H8   H8   H  0  1  N  N  N  -66.720  -66.119  31.193  -1.734   0.792   2.464  H8   JHE  39  
JHE  H9   H9   H  0  1  N  N  N  -65.338  -67.346  29.543   0.438   1.938   2.594  H9   JHE  40  
JHE  H10  H10  H  0  1  N  N  N  -67.017  -64.994  26.388   0.607   2.144  -1.665  H10  JHE  41  
JHE  H11  H11  H  0  1  N  N  N  -68.383  -63.757  28.031  -1.562   0.993  -1.817  H11  JHE  42  
JHE  H12  H12  H  0  1  N  N  N  -64.291  -66.510  26.695   2.097   3.477  -0.296  H12  JHE  43  
JHE  H13  H13  H  0  1  N  N  N  -65.806  -66.895  25.810   2.026   3.391   1.481  H13  JHE  44  
JHE  H14  H14  H  0  1  N  N  N  -62.697  -70.648  28.013   5.094   0.124  -1.588  H14  JHE  45  
JHE  H15  H15  H  0  1  N  N  N  -66.889  -71.308  27.349   4.920  -0.087   2.677  H15  JHE  46  
JHE  H16  H16  H  0  1  N  N  N  -67.185  -68.920  26.801   3.108   1.579   2.681  H16  JHE  47  
JHE  H17  H17  H  0  1  N  N  N  -62.990  -68.246  27.478   3.283   1.791  -1.575  H17  JHE  48  
JHE  H18  H18  H  0  1  N  N  N  -66.393  -61.625  31.162  -4.577   2.199  -1.763  H18  JHE  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
JHE  C16  C17  SING  N  N   1  
JHE  C16  C13  SING  N  N   2  
JHE  C22  C17  DOUB  Y  N   3  
JHE  C22  C21  SING  Y  N   4  
JHE  C17  C18  SING  Y  N   5  
JHE  C21  C20  DOUB  Y  N   6  
JHE  C14  C13  DOUB  Y  N   7  
JHE  C14  C15  SING  Y  N   8  
JHE  C18  C19  DOUB  Y  N   9  
JHE  C20  C19  SING  Y  N  10  
JHE  C20  O2   SING  N  N  11  
JHE  F1   C23  SING  N  N  12  
JHE  C13  C12  SING  Y  N  13  
JHE  O2   C23  SING  N  N  14  
JHE  C15  C10  DOUB  Y  N  15  
JHE  C23  F    SING  N  N  16  
JHE  C23  F2   SING  N  N  17  
JHE  C12  C11  DOUB  Y  N  18  
JHE  C10  C11  SING  Y  N  19  
JHE  C10  C3   SING  N  N  20  
JHE  C9   C4   SING  N  N  21  
JHE  C3   C4   DOUB  N  N  22  
JHE  C3   N    SING  N  N  23  
JHE  O1   N    SING  N  N  24  
JHE  C4   C    SING  N  N  25  
JHE  N    C2   SING  N  N  26  
JHE  C    O    DOUB  N  N  27  
JHE  C    C1   SING  N  N  28  
JHE  C2   C8   DOUB  Y  N  29  
JHE  C2   C1   SING  Y  N  30  
JHE  C8   C7   SING  Y  N  31  
JHE  C1   C5   DOUB  Y  N  32  
JHE  C7   C6   DOUB  Y  N  33  
JHE  C5   C6   SING  Y  N  34  
JHE  C5   H1   SING  N  N  35  
JHE  C6   H2   SING  N  N  36  
JHE  C7   H3   SING  N  N  37  
JHE  C8   H4   SING  N  N  38  
JHE  C9   H5   SING  N  N  39  
JHE  C9   H6   SING  N  N  40  
JHE  C9   H7   SING  N  N  41  
JHE  C11  H8   SING  N  N  42  
JHE  C12  H9   SING  N  N  43  
JHE  C14  H10  SING  N  N  44  
JHE  C15  H11  SING  N  N  45  
JHE  C16  H12  SING  N  N  46  
JHE  C16  H13  SING  N  N  47  
JHE  C19  H14  SING  N  N  48  
JHE  C21  H15  SING  N  N  49  
JHE  C22  H16  SING  N  N  50  
JHE  C18  H17  SING  N  N  51  
JHE  O1   H18  SING  N  N  52  
#   #
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
JHE  InChI             InChI                 1.03   "InChI=1S/C24H18F3NO3/c1-15-22(28(30)21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3"  
JHE  InChIKey          InChI                 1.03   ZSBSILZBHTWRSX-UHFFFAOYSA-N  
JHE  SMILES_CANONICAL  CACTVS                3.385  "CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3"  
JHE  SMILES            CACTVS                3.385  "CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3"  
JHE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F"  
JHE  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          JHE
_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       "3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]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
JHE  "Create component"  2019-02-25  RCSB  
JHE  "Initial release"   2021-06-30  RCSB  
##
