data_PWA
#

_chem_comp.id                                   PWA
_chem_comp.name                                 "7-fluoroquinazolin-4(3H)-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H5 F N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-27
_chem_comp.pdbx_modified_date                   2019-12-20
_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                       164.137
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PWA
_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       5QTM
_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
PWA  N1  N1  N  0  1  N  N  N  -3.874   0.028  3.173   2.671   0.365   0.002  N1  PWA   1  
PWA  C4  C1  C  0  1  Y  N  N  -3.987   2.714  2.539  -0.045   0.835  -0.004  C4  PWA   2  
PWA  C5  C2  C  0  1  N  N  N  -4.646   0.540  2.118   2.138   1.615   0.001  C5  PWA   3  
PWA  C6  C3  C  0  1  Y  N  N  -3.171   2.313  3.611   0.419  -0.500   0.003  C6  PWA   4  
PWA  C7  C4  C  0  1  N  N  N  -3.095   0.909  3.975   1.871  -0.726   0.001  C7  PWA   5  
PWA  N   N2  N  0  1  N  N  N  -4.733   1.842  1.773   0.860   1.846  -0.002  N   PWA   6  
PWA  C   C5  C  0  1  Y  N  N  -3.340   5.011  2.880  -2.299   0.018   0.008  C   PWA   7  
PWA  O   O1  O  0  1  N  N  N  -2.434   0.450  4.904   2.336  -1.851  -0.003  O   PWA   8  
PWA  C1  C6  C  0  1  Y  N  N  -2.499   4.607  3.985  -1.833  -1.292  -0.007  C1  PWA   9  
PWA  C2  C7  C  0  1  Y  N  N  -2.434   3.260  4.330  -0.491  -1.556   0.002  C2  PWA  10  
PWA  C3  C8  C  0  1  Y  N  N  -4.086   4.070  2.175  -1.418   1.081  -0.001  C3  PWA  11  
PWA  F   F1  F  0  1  N  N  N  -3.424   6.305  2.471  -3.629   0.254  -0.001  F   PWA  12  
PWA  H1  H1  H  0  1  N  N  N  -3.871  -0.954  3.361   3.635   0.254   0.001  H1  PWA  13  
PWA  H2  H2  H  0  1  N  N  N  -5.218  -0.166  1.534   2.811   2.459   0.002  H2  PWA  14  
PWA  H3  H3  H  0  1  N  N  N  -1.929   5.341  4.535  -2.538  -2.111   0.001  H3  PWA  15  
PWA  H4  H4  H  0  1  N  N  N  -1.813   2.945  5.155  -0.138  -2.576   0.007  H4  PWA  16  
PWA  H5  H5  H  0  1  N  N  N  -4.729   4.375  1.363  -1.789   2.095  -0.006  H5  PWA  17  
#   #
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
PWA  N   C5  DOUB  N  N   1  
PWA  N   C4  SING  N  N   2  
PWA  C5  N1  SING  N  N   3  
PWA  C3  C4  DOUB  Y  N   4  
PWA  C3  C   SING  Y  N   5  
PWA  F   C   SING  N  N   6  
PWA  C4  C6  SING  Y  N   7  
PWA  C   C1  DOUB  Y  N   8  
PWA  N1  C7  SING  N  N   9  
PWA  C6  C7  SING  N  N  10  
PWA  C6  C2  DOUB  Y  N  11  
PWA  C7  O   DOUB  N  N  12  
PWA  C1  C2  SING  Y  N  13  
PWA  N1  H1  SING  N  N  14  
PWA  C5  H2  SING  N  N  15  
PWA  C1  H3  SING  N  N  16  
PWA  C2  H4  SING  N  N  17  
PWA  C3  H5  SING  N  N  18  
#   #
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
PWA  SMILES            ACDLabs               12.01  "N1C(c2c(N=C1)cc(cc2)F)=O"  
PWA  InChI             InChI                 1.03   "InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)"  
PWA  InChIKey          InChI                 1.03   KCORZHJVTZIZFD-UHFFFAOYSA-N  
PWA  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc2C(=O)NC=Nc2c1"  
PWA  SMILES            CACTVS                3.385  "Fc1ccc2C(=O)NC=Nc2c1"  
PWA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2c(cc1F)N=CNC2=O"  
PWA  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2c(cc1F)N=CNC2=O"  
#   #
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
PWA  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-fluoroquinazolin-4(3H)-one"  
PWA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "7-fluoranyl-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
PWA  "Create component"  2019-08-27  RCSB  
PWA  "Initial release"   2019-12-25  RCSB  
##