data_PWP
#

_chem_comp.id                                   PWP
_chem_comp.name                                 "6-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                    PWP
_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       5QTR
_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
PWP  N1  N1  N  0  1  N  N  N  -3.905  -0.055  3.171   2.630   0.359  -0.003  N1  PWP   1  
PWP  C4  C1  C  0  1  N  N  N  -4.601   0.530  2.158   2.599  -1.000  -0.004  C4  PWP   2  
PWP  C5  C2  C  0  1  Y  N  N  -2.182   3.039  4.342  -1.021   0.964  -0.001  C5  PWP   3  
PWP  C6  C3  C  0  1  Y  N  N  -3.038   2.159  3.599   0.216   0.323  -0.004  C6  PWP   4  
PWP  C7  C4  C  0  1  N  N  N  -3.124   0.773  3.864   1.480   1.074   0.000  C7  PWP   5  
PWP  N   N2  N  0  1  N  N  N  -4.653   1.799  1.763   1.499  -1.689  -0.001  N   PWP   6  
PWP  C   C5  C  0  1  Y  N  N  -2.220   4.361  4.023  -2.177   0.209  -0.005  C   PWP   7  
PWP  O   O1  O  0  1  N  N  N  -2.393   0.235  4.884   1.493   2.291   0.007  O   PWP   8  
PWP  C1  C6  C  0  1  Y  N  N  -3.096   4.862  3.019  -2.114  -1.179   0.007  C1  PWP   9  
PWP  C2  C7  C  0  1  Y  N  N  -3.900   4.017  2.302  -0.900  -1.830   0.004  C2  PWP  10  
PWP  C3  C8  C  0  1  Y  N  N  -3.865   2.621  2.554   0.283  -1.088   0.002  C3  PWP  11  
PWP  F   F1  F  0  1  N  N  N  -1.394   5.245  4.585  -3.379   0.826  -0.003  F   PWP  12  
PWP  H1  H1  H  0  1  N  N  N  -3.974  -1.031  3.379   3.483   0.821  -0.000  H1  PWP  13  
PWP  H2  H2  H  0  1  N  N  N  -5.211  -0.148  1.580   3.538  -1.533  -0.006  H2  PWP  14  
PWP  H3  H3  H  0  1  N  N  N  -1.534   2.667  5.122  -1.075   2.042   0.004  H3  PWP  15  
PWP  H4  H4  H  0  1  N  N  N  -3.127   5.923  2.820  -3.027  -1.755   0.004  H4  PWP  16  
PWP  H5  H5  H  0  1  N  N  N  -4.561   4.413  1.545  -0.863  -2.909   0.004  H5  PWP  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
PWP  N   C4  DOUB  N  N   1  
PWP  N   C3  SING  N  N   2  
PWP  C4  N1  SING  N  N   3  
PWP  C2  C3  DOUB  Y  N   4  
PWP  C2  C1  SING  Y  N   5  
PWP  C3  C6  SING  Y  N   6  
PWP  C1  C   DOUB  Y  N   7  
PWP  N1  C7  SING  N  N   8  
PWP  C6  C7  SING  N  N   9  
PWP  C6  C5  DOUB  Y  N  10  
PWP  C7  O   DOUB  N  N  11  
PWP  C   C5  SING  Y  N  12  
PWP  C   F   SING  N  N  13  
PWP  N1  H1  SING  N  N  14  
PWP  C4  H2  SING  N  N  15  
PWP  C5  H3  SING  N  N  16  
PWP  C1  H4  SING  N  N  17  
PWP  C2  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
PWP  SMILES            ACDLabs               12.01  "N2C(c1cc(F)ccc1N=C2)=O"  
PWP  InChI             InChI                 1.03   "InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)"  
PWP  InChIKey          InChI                 1.03   WCSMZAHKVXOYLH-UHFFFAOYSA-N  
PWP  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc2N=CNC(=O)c2c1"  
PWP  SMILES            CACTVS                3.385  "Fc1ccc2N=CNC(=O)c2c1"  
PWP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2c(cc1F)C(=O)NC=N2"  
PWP  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2c(cc1F)C(=O)NC=N2"  
#   #
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
PWP  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-fluoroquinazolin-4(3H)-one"  
PWP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-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
PWP  "Create component"  2019-08-27  RCSB  
PWP  "Initial release"   2019-12-25  RCSB  
##
