data_7JJ
#

_chem_comp.id                                   7JJ
_chem_comp.name                                 "5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H8 Cl F N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-chloro-6-(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                   2020-06-17
_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                       290.677
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7JJ
_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       5P9R
_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
7JJ  C4   C1   C   0  1  Y  N  N  40.944  -40.496   2.811  -0.510  -0.496  -0.028  C4   7JJ   1  
7JJ  C5   C2   C   0  1  Y  N  N  41.980  -40.782   0.635  -0.196   1.897   0.141  C5   7JJ   2  
7JJ  C7   C3   C   0  1  Y  N  N  41.724  -39.975   1.743   0.334   0.606   0.050  C7   7JJ   3  
7JJ  C10  C4   C   0  1  Y  N  N  41.736  -36.199   1.565   3.967   0.967  -0.845  C10  7JJ   4  
7JJ  C13  C5   C   0  1  Y  N  N  42.243  -38.590   1.675   1.805   0.411   0.037  C13  7JJ   5  
7JJ  C15  C6   C   0  1  Y  N  N  44.039  -36.973   1.455   3.762  -0.698   0.875  C15  7JJ   6  
7JJ  C17  C7   C   0  1  N  N  N  39.560  -44.452   2.525  -4.578   0.141  -0.000  C17  7JJ   7  
7JJ  C1   C8   C   0  1  Y  N  N  40.746  -42.642   1.664  -2.426   0.998   0.072  C1   7JJ   8  
7JJ  C2   C9   C   0  1  Y  N  N  40.462  -41.821   2.778  -1.890  -0.306  -0.020  C2   7JJ   9  
7JJ  C3   C10  C   0  1  Y  N  N  41.498  -42.097   0.600  -1.560   2.097   0.156  C3   7JJ  10  
7JJ  O6   O1   O   0  1  N  N  N  41.812  -42.824  -0.493  -2.063   3.357   0.245  O6   7JJ  11  
7JJ  CL8  CL1  CL  0  0  N  N  N  40.628  -39.534   4.171   0.150  -2.098  -0.142  CL8  7JJ  12  
7JJ  C9   C11  C   0  1  Y  N  N  41.323  -37.527   1.658   2.600   1.151  -0.836  C9   7JJ  13  
7JJ  C11  C12  C   0  1  Y  N  N  43.108  -35.927   1.464   4.549   0.044   0.009  C11  7JJ  14  
7JJ  C12  C13  C   0  1  Y  N  N  43.606  -38.301   1.551   2.395  -0.512   0.898  C12  7JJ  15  
7JJ  F14  F1   F   0  1  N  N  N  43.547  -34.644   1.349   5.889  -0.133  -0.003  F14  7JJ  16  
7JJ  N16  N1   N   0  1  N  N  N  40.303  -43.973   1.547  -3.773   1.156   0.077  N16  7JJ  17  
7JJ  N18  N2   N   0  1  N  N  N  39.198  -43.752   3.661  -4.151  -1.147  -0.092  N18  7JJ  18  
7JJ  C19  C14  C   0  1  N  N  N  39.643  -42.426   3.866  -2.829  -1.434  -0.106  C19  7JJ  19  
7JJ  O20  O2   O   0  1  N  N  N  39.252  -41.886   4.913  -2.432  -2.582  -0.188  O20  7JJ  20  
7JJ  H1   H1   H   0  1  N  N  N  42.550  -40.393  -0.196   0.470   2.745   0.201  H1   7JJ  21  
7JJ  H2   H2   H   0  1  N  N  N  41.014  -35.396   1.571   4.584   1.540  -1.521  H2   7JJ  22  
7JJ  H3   H3   H   0  1  N  N  N  45.094  -36.755   1.374   4.220  -1.416   1.538  H3   7JJ  23  
7JJ  H4   H4   H   0  1  N  N  N  39.207  -45.469   2.432  -5.642   0.329   0.009  H4   7JJ  24  
7JJ  H5   H5   H   0  1  N  N  N  41.438  -43.694  -0.414  -2.208   3.784  -0.610  H5   7JJ  25  
7JJ  H6   H6   H   0  1  N  N  N  40.267  -37.745   1.719   2.147   1.868  -1.505  H6   7JJ  26  
7JJ  H7   H7   H   0  1  N  N  N  44.327  -39.105   1.529   1.782  -1.091   1.573  H7   7JJ  27  
7JJ  H8   H8   H   0  1  N  N  N  38.615  -44.189   4.346  -4.800  -1.866  -0.147  H8   7JJ  28  
#   #
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
7JJ  O6   C3   SING  N  N   1  
7JJ  C3   C5   DOUB  Y  N   2  
7JJ  C3   C1   SING  Y  N   3  
7JJ  C5   C7   SING  Y  N   4  
7JJ  F14  C11  SING  N  N   5  
7JJ  C15  C11  DOUB  Y  N   6  
7JJ  C15  C12  SING  Y  N   7  
7JJ  C11  C10  SING  Y  N   8  
7JJ  N16  C1   SING  N  N   9  
7JJ  N16  C17  DOUB  N  N  10  
7JJ  C12  C13  DOUB  Y  N  11  
7JJ  C10  C9   DOUB  Y  N  12  
7JJ  C9   C13  SING  Y  N  13  
7JJ  C1   C2   DOUB  Y  N  14  
7JJ  C13  C7   SING  N  N  15  
7JJ  C7   C4   DOUB  Y  N  16  
7JJ  C17  N18  SING  N  N  17  
7JJ  C2   C4   SING  Y  N  18  
7JJ  C2   C19  SING  N  N  19  
7JJ  C4   CL8  SING  N  N  20  
7JJ  N18  C19  SING  N  N  21  
7JJ  C19  O20  DOUB  N  N  22  
7JJ  C5   H1   SING  N  N  23  
7JJ  C10  H2   SING  N  N  24  
7JJ  C15  H3   SING  N  N  25  
7JJ  C17  H4   SING  N  N  26  
7JJ  O6   H5   SING  N  N  27  
7JJ  C9   H6   SING  N  N  28  
7JJ  C12  H7   SING  N  N  29  
7JJ  N18  H8   SING  N  N  30  
#   #
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
7JJ  InChI             InChI                 1.03   "InChI=1S/C14H8ClFN2O2/c15-12-9(7-1-3-8(16)4-2-7)5-10(19)13-11(12)14(20)18-6-17-13/h1-6,19H,(H,17,18,20)"  
7JJ  InChIKey          InChI                 1.03   ZRBUMFCLSOEMBA-UHFFFAOYSA-N  
7JJ  SMILES_CANONICAL  CACTVS                3.385  "Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3"  
7JJ  SMILES            CACTVS                3.385  "Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3"  
7JJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F"  
7JJ  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F"  
#
_pdbx_chem_comp_identifier.comp_id          7JJ
_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       "5-chloranyl-6-(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
7JJ  "Create component"  2016-11-02  RCSB  
7JJ  "Initial release"   2017-11-22  RCSB  
7JJ  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7JJ
_pdbx_chem_comp_synonyms.name        "5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
