data_FPY # _chem_comp.id FPY _chem_comp.name "(4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H5 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-10 _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 132.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RA0 _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 FPY N1 N1 N 0 1 N N N 3.991 23.827 102.073 -1.068 1.237 -0.205 N1 FPY 1 FPY C2 C2 C 0 1 N N N 4.045 22.437 102.311 -1.615 0.037 0.028 C2 FPY 2 FPY O2 O2 O 0 1 N N N 3.513 21.555 101.619 -2.824 -0.082 -0.026 O2 FPY 3 FPY N3 N3 N 0 1 N N N 4.771 22.087 103.431 -0.863 -1.043 0.322 N3 FPY 4 FPY C4 C4 C 0 1 N N S 5.423 23.018 104.300 0.599 -0.881 0.384 C4 FPY 5 FPY O4 O4 O 0 1 N N N 6.882 22.800 104.006 1.181 -1.783 -0.559 O4 FPY 6 FPY C5 C5 C 0 1 N N N 5.323 24.424 104.016 1.155 0.501 0.110 C5 FPY 7 FPY F5 F5 F 0 1 N N N 5.900 25.297 104.823 2.485 0.733 0.148 F5 FPY 8 FPY C6 C6 C 0 1 N N N 4.632 24.811 102.934 0.302 1.472 -0.165 C6 FPY 9 FPY HN1 HN1 H 0 1 N N N 3.007 24.084 101.999 -1.656 1.980 -0.411 HN1 FPY 10 FPY HN3 HN3 H 0 1 N N N 4.829 21.088 103.627 -1.275 -1.905 0.487 HN3 FPY 11 FPY H4 H4 H 0 1 N N N 4.976 22.835 105.305 0.928 -1.184 1.378 H4 FPY 12 FPY HO4 HO4 H 0 1 N N N 7.315 23.418 104.583 2.140 -1.708 -0.463 HO4 FPY 13 FPY H6 H6 H 0 1 N N N 4.592 25.899 102.759 0.676 2.465 -0.363 H6 FPY 14 # # 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 FPY N1 C2 SING N N 1 FPY N1 C6 SING N N 2 FPY N1 HN1 SING N N 3 FPY C2 O2 DOUB N N 4 FPY C2 N3 SING N N 5 FPY N3 C4 SING N N 6 FPY N3 HN3 SING N N 7 FPY C4 O4 SING N N 8 FPY C4 C5 SING N N 9 FPY C4 H4 SING N N 10 FPY O4 HO4 SING N N 11 FPY C5 F5 SING N N 12 FPY C5 C6 DOUB N N 13 FPY C6 H6 SING N N 14 # # 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 FPY SMILES ACDLabs 10.04 "FC1=CNC(=O)NC1O" FPY SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1NC(=O)NC=C1F" FPY SMILES CACTVS 3.341 "O[CH]1NC(=O)NC=C1F" FPY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C([C@@H](NC(=O)N1)O)F" FPY SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(NC(=O)N1)O)F" FPY InChI InChI 1.03 "InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1" FPY InChIKey InChI 1.03 PRVUBDAKZJCBTI-VKHMYHEASA-N # # 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 FPY "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one" FPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-5-fluoro-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-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 FPY "Create component" 2003-11-10 RCSB FPY "Modify descriptor" 2011-06-04 RCSB FPY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FPY _pdbx_chem_comp_synonyms.name "5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##