data_7JF
#

_chem_comp.id                                   7JF
_chem_comp.name                                 "7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H11 F3 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-11-02
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       368.309
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7JF
_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       5P9O
_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
7JF  C10  C1   C  0  1  Y  N  N  -4.060  16.370  24.122  -1.904  -3.448   0.097  C10  7JF   1  
7JF  C15  C2   C  0  1  Y  N  N   0.859  12.764  26.563   2.986   0.808  -0.004  C15  7JF   2  
7JF  C17  C3   C  0  1  N  N  N  -1.562  12.416  26.501   2.710  -1.644   0.067  C17  7JF   3  
7JF  C22  C4   C  0  1  Y  N  N   0.114  16.547  23.139  -1.877   2.051   1.012  C22  7JF   4  
7JF  C24  C5   C  0  1  Y  N  N   0.638  18.878  23.027  -3.992   1.810  -0.088  C24  7JF   5  
7JF  C26  C6   C  0  1  Y  N  N   1.141  17.640  24.992  -2.009   0.978  -1.145  C26  7JF   6  
7JF  C01  C7   C  0  1  Y  N  N   1.859  14.688  25.602   1.083   2.288  -0.070  C01  7JF   7  
7JF  C02  C8   C  0  1  Y  N  N   0.661  15.189  25.159   0.214   1.192  -0.039  C02  7JF   8  
7JF  C03  C9   C  0  1  Y  N  N  -0.506  14.445  25.402   0.726  -0.111   0.004  C03  7JF   9  
7JF  C04  C10  C  0  1  Y  N  N   2.029  13.487  26.287   2.453   2.104  -0.053  C04  7JF  10  
7JF  O05  O1   O  0  1  N  N  N   3.190  13.038  26.757   3.283   3.180  -0.083  O05  7JF  11  
7JF  F06  F1   F  0  1  N  N  N   3.007  15.369  25.384   0.578   3.540  -0.117  F06  7JF  12  
7JF  C07  C11  C  0  1  Y  N  N  -1.795  15.030  24.954  -0.190  -1.273   0.036  C07  7JF  13  
7JF  C08  C12  C  0  1  Y  N  N  -2.498  14.592  23.859  -1.029  -1.473   1.133  C08  7JF  14  
7JF  C09  C13  C  0  1  Y  N  N  -3.637  15.258  23.452  -1.880  -2.558   1.158  C09  7JF  15  
7JF  C11  C14  C  0  1  Y  N  N  -3.377  16.848  25.239  -1.073  -3.254  -0.995  C11  7JF  16  
7JF  C12  C15  C  0  1  Y  N  N  -2.283  16.158  25.628  -0.218  -2.173  -1.030  C12  7JF  17  
7JF  F13  F2   F  0  1  N  N  N  -5.154  17.066  23.697  -2.736  -4.513   0.129  F13  7JF  18  
7JF  C14  C16  C  0  1  Y  N  N   0.633  16.467  24.420  -1.251   1.411  -0.058  C14  7JF  19  
7JF  C16  C17  C  0  1  Y  N  N  -0.414  13.194  26.105   2.116  -0.303   0.022  C16  7JF  20  
7JF  N18  N1   N  0  1  N  N  N  -1.266  11.274  27.184   4.061  -1.728   0.080  N18  7JF  21  
7JF  C19  C18  C  0  1  N  N  N  -0.031  10.882  27.557   4.823  -0.603   0.058  C19  7JF  22  
7JF  N20  N2   N  0  1  N  N  N   1.026  11.605  27.308   4.325   0.595   0.014  N20  7JF  23  
7JF  O21  O2   O  0  1  N  N  N  -2.745  12.697  26.303   2.015  -2.644   0.086  O21  7JF  24  
7JF  C23  C19  C  0  1  Y  N  N   0.129  17.721  22.455  -3.242   2.247   0.992  C23  7JF  25  
7JF  C25  C20  C  0  1  Y  N  N   1.140  18.852  24.296  -3.375   1.174  -1.153  C25  7JF  26  
7JF  F27  F3   F  0  1  N  N  N   0.630  20.029  22.347  -5.329   1.999  -0.100  F27  7JF  27  
7JF  H1   H1   H  0  1  N  N  N  -0.308  15.666  22.678  -1.294   2.388   1.856  H1   7JF  28  
7JF  H2   H2   H  0  1  N  N  N   1.543  17.607  25.994  -1.529   0.482  -1.976  H2   7JF  29  
7JF  H3   H3   H  0  1  N  N  N   3.056  12.201  27.185   3.517   3.521   0.791  H3   7JF  30  
7JF  H4   H4   H  0  1  N  N  N  -2.159  13.723  23.314  -1.012  -0.780   1.961  H4   7JF  31  
7JF  H5   H5   H  0  1  N  N  N  -4.195  14.898  22.601  -2.530  -2.714   2.007  H5   7JF  32  
7JF  H6   H6   H  0  1  N  N  N  -3.707  17.729  25.769  -1.095  -3.951  -1.820  H6   7JF  33  
7JF  H7   H7   H  0  1  N  N  N  -1.755  16.494  26.508   0.429  -2.022  -1.882  H7   7JF  34  
7JF  H8   H8   H  0  1  N  N  N  -2.029  10.676  27.429   4.488  -2.598   0.110  H8   7JF  35  
7JF  H9   H9   H  0  1  N  N  N   0.087   9.943  28.077   5.898  -0.711   0.070  H9   7JF  36  
7JF  H10  H10  H  0  1  N  N  N  -0.262  17.754  21.449  -3.727   2.742   1.820  H10  7JF  37  
7JF  H11  H11  H  0  1  N  N  N   1.529  19.750  24.753  -3.963   0.834  -1.993  H11  7JF  38  
#   #
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
7JF  F27  C24  SING  N  N   1  
7JF  C23  C24  DOUB  Y  N   2  
7JF  C23  C22  SING  Y  N   3  
7JF  C24  C25  SING  Y  N   4  
7JF  C22  C14  DOUB  Y  N   5  
7JF  C09  C08  DOUB  Y  N   6  
7JF  C09  C10  SING  Y  N   7  
7JF  F13  C10  SING  N  N   8  
7JF  C08  C07  SING  Y  N   9  
7JF  C10  C11  DOUB  Y  N  10  
7JF  C25  C26  DOUB  Y  N  11  
7JF  C14  C26  SING  Y  N  12  
7JF  C14  C02  SING  N  N  13  
7JF  C07  C03  SING  N  N  14  
7JF  C07  C12  DOUB  Y  N  15  
7JF  C02  C03  DOUB  Y  N  16  
7JF  C02  C01  SING  Y  N  17  
7JF  C11  C12  SING  Y  N  18  
7JF  F06  C01  SING  N  N  19  
7JF  C03  C16  SING  Y  N  20  
7JF  C01  C04  DOUB  Y  N  21  
7JF  C16  C17  SING  N  N  22  
7JF  C16  C15  DOUB  Y  N  23  
7JF  C04  C15  SING  Y  N  24  
7JF  C04  O05  SING  N  N  25  
7JF  O21  C17  DOUB  N  N  26  
7JF  C17  N18  SING  N  N  27  
7JF  C15  N20  SING  N  N  28  
7JF  N18  C19  SING  N  N  29  
7JF  N20  C19  DOUB  N  N  30  
7JF  C22  H1   SING  N  N  31  
7JF  C26  H2   SING  N  N  32  
7JF  O05  H3   SING  N  N  33  
7JF  C08  H4   SING  N  N  34  
7JF  C09  H5   SING  N  N  35  
7JF  C11  H6   SING  N  N  36  
7JF  C12  H7   SING  N  N  37  
7JF  N18  H8   SING  N  N  38  
7JF  C19  H9   SING  N  N  39  
7JF  C23  H10  SING  N  N  40  
7JF  C25  H11  SING  N  N  41  
#   #
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
7JF  InChI             InChI                 1.03   "InChI=1S/C20H11F3N2O2/c21-12-5-1-10(2-6-12)14-15(11-3-7-13(22)8-4-11)17(23)19(26)18-16(14)20(27)25-9-24-18/h1-9,26H,(H,24,25,27)"  
7JF  InChIKey          InChI                 1.03   TXLMFDIODMWHDL-UHFFFAOYSA-N  
7JF  SMILES_CANONICAL  CACTVS                3.385  "Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14"  
7JF  SMILES            CACTVS                3.385  "Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14"  
7JF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4ccc(cc4)F)F"  
7JF  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4ccc(cc4)F)F"  
#
_pdbx_chem_comp_identifier.comp_id          7JF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-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
7JF  "Create component"  2016-11-02  RCSB  
7JF  "Initial release"   2017-11-22  RCSB  
7JF  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7JF
_pdbx_chem_comp_synonyms.name        "7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
