data_FIG # _chem_comp.id FIG _chem_comp.name "6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-17 _chem_comp.pdbx_modified_date 2017-03-24 _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 290.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FIG _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FIG C C C 0 1 N N N 83.123 61.696 10.417 1.416 -0.356 -0.001 C FIG 1 FIG N N N 0 1 N N N 84.729 63.260 12.143 -1.246 0.486 -0.001 N FIG 2 FIG O O O 0 1 N N N 83.516 60.525 8.384 3.010 -2.096 0.000 O FIG 3 FIG S S S 0 1 N N N 84.612 60.852 10.998 0.239 -1.732 -0.000 S FIG 4 FIG C1 C1 C 0 1 N N N 82.809 61.313 8.989 2.822 -0.898 -0.000 C1 FIG 5 FIG N1 N1 N 0 1 N N N 86.462 61.677 12.604 -2.453 -1.522 0.000 N1 FIG 6 FIG O1 O1 O 0 1 N N N 88.137 64.415 15.292 -6.032 0.709 0.000 O1 FIG 7 FIG C2 C2 C 0 1 Y N N 81.584 61.881 8.361 3.967 0.027 -0.001 C2 FIG 8 FIG O2 O2 O 0 1 N N N 86.579 65.932 14.819 -4.801 2.558 -0.001 O2 FIG 9 FIG C3 C3 C 0 1 Y N N 81.273 61.586 7.037 3.754 1.409 0.005 C3 FIG 10 FIG O3 O3 O 0 1 N N N 88.119 62.062 13.979 -4.686 -1.456 0.001 O3 FIG 11 FIG C4 C4 C 0 1 Y N N 80.114 62.076 6.462 4.832 2.269 0.005 C4 FIG 12 FIG C5 C5 C 0 1 Y N N 79.247 62.855 7.199 6.122 1.767 -0.001 C5 FIG 13 FIG C6 C6 C 0 1 Y N N 79.540 63.148 8.515 6.340 0.400 -0.006 C6 FIG 14 FIG C7 C7 C 0 1 Y N N 80.703 62.670 9.095 5.273 -0.472 -0.000 C7 FIG 15 FIG C8 C8 C 0 1 N N N 85.340 62.087 12.013 -1.279 -0.836 -0.000 C8 FIG 16 FIG C9 C9 C 0 1 N N N 85.324 64.105 13.001 -2.356 1.207 -0.001 C9 FIG 17 FIG C10 C10 C 0 1 N N N 86.485 63.824 13.719 -3.598 0.567 -0.000 C10 FIG 18 FIG C11 C11 C 0 1 N N N 87.062 64.820 14.667 -4.842 1.343 -0.000 C11 FIG 19 FIG C12 C12 C 0 1 N N N 87.015 62.550 13.445 -3.627 -0.855 -0.000 C12 FIG 20 FIG H H H 0 1 N N N 83.281 62.783 10.472 1.261 0.254 -0.891 H FIG 21 FIG HA HA H 0 1 N N N 82.276 61.415 11.060 1.261 0.254 0.889 HA FIG 22 FIG HN1 HN1 H 0 1 N N N 86.861 60.777 12.428 -2.448 -2.492 0.001 HN1 FIG 23 FIG HO1 HO1 H 0 1 N N N 88.456 65.109 15.857 -6.825 1.263 0.000 HO1 FIG 24 FIG H3 H3 H 0 1 N N N 81.941 60.970 6.454 2.748 1.802 0.009 H3 FIG 25 FIG H4 H4 H 0 1 N N N 79.887 61.847 5.431 4.669 3.336 0.009 H4 FIG 26 FIG H5 H5 H 0 1 N N N 78.342 63.234 6.748 6.962 2.445 -0.001 H5 FIG 27 FIG H6 H6 H 0 1 N N N 78.859 63.753 9.095 7.350 0.016 -0.011 H6 FIG 28 FIG H7 H7 H 0 1 N N N 80.928 62.911 10.123 5.445 -1.539 -0.000 H7 FIG 29 FIG H9 H9 H 0 1 N N N 84.869 65.074 13.145 -2.302 2.286 -0.001 H9 FIG 30 # 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 FIG C1 C SING N N 1 FIG C S SING N N 2 FIG C H SING N N 3 FIG C HA SING N N 4 FIG C8 N DOUB N N 5 FIG N C9 SING N N 6 FIG O C1 DOUB N N 7 FIG S C8 SING N N 8 FIG C2 C1 SING N N 9 FIG C8 N1 SING N N 10 FIG N1 C12 SING N N 11 FIG N1 HN1 SING N N 12 FIG C11 O1 SING N N 13 FIG O1 HO1 SING N N 14 FIG C3 C2 DOUB Y N 15 FIG C2 C7 SING Y N 16 FIG C11 O2 DOUB N N 17 FIG C4 C3 SING Y N 18 FIG C3 H3 SING N N 19 FIG C12 O3 DOUB N N 20 FIG C4 C5 DOUB Y N 21 FIG C4 H4 SING N N 22 FIG C5 C6 SING Y N 23 FIG C5 H5 SING N N 24 FIG C6 C7 DOUB Y N 25 FIG C6 H6 SING N N 26 FIG C7 H7 SING N N 27 FIG C9 C10 DOUB N N 28 FIG C9 H9 SING N N 29 FIG C12 C10 SING N N 30 FIG C10 C11 SING N N 31 # 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 FIG SMILES ACDLabs 12.01 "C(SC1=NC=C(C(O)=O)C(N1)=O)C(=O)c2ccccc2" FIG InChI InChI 1.03 "InChI=1S/C13H10N2O4S/c16-10(8-4-2-1-3-5-8)7-20-13-14-6-9(12(18)19)11(17)15-13/h1-6H,7H2,(H,18,19)(H,14,15,17)" FIG InChIKey InChI 1.03 NAHGGWKCMVAKPT-UHFFFAOYSA-N FIG SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccccc2" FIG SMILES CACTVS 3.385 "OC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccccc2" FIG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)CSC2=NC=C(C(=O)N2)C(=O)O" FIG SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)CSC2=NC=C(C(=O)N2)C(=O)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 FIG "SYSTEMATIC NAME" ACDLabs 12.01 "6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carboxylic acid" FIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-oxidanylidene-2-phenacylsulfanyl-1H-pyrimidine-5-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FIG "Create component" 2016-03-17 EBI FIG "Initial release" 2017-03-29 RCSB #