data_LDB # _chem_comp.id LDB _chem_comp.name 4-Thiouracil _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-sulfanylidene-1~{H}-pyrimidin-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 128.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LDB _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 6SGM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LDB N01 N1 N 0 1 N N N 33.090 1.968 4.652 -0.140 0.887 0.001 N01 LDB 1 LDB N02 N2 N 0 1 N N N 35.498 1.757 5.093 -1.811 -0.753 0.005 N02 LDB 2 LDB C01 C1 C 0 1 N N N 34.172 1.756 5.605 -1.440 0.540 0.001 C01 LDB 3 LDB C02 C2 C 0 1 N N N 33.296 2.177 3.265 0.817 -0.062 0.000 C02 LDB 4 LDB C03 C3 C 0 1 N N N 34.726 2.153 2.872 0.443 -1.426 -0.002 C03 LDB 5 LDB C04 C4 C 0 1 N N N 35.743 1.961 3.718 -0.868 -1.748 -0.002 C04 LDB 6 LDB O01 O1 O 0 1 N N N 33.939 1.584 6.812 -2.292 1.408 -0.003 O01 LDB 7 LDB S01 S1 S 0 1 N N N 32.098 2.423 2.258 2.471 0.379 0.000 S01 LDB 8 LDB H1 H1 H 0 1 N N N 32.151 1.966 4.995 0.110 1.825 -0.001 H1 LDB 9 LDB H2 H2 H 0 1 N N N 36.267 1.611 5.715 -2.753 -0.983 0.005 H2 LDB 10 LDB H3 H3 H 0 1 N N N 34.962 2.301 1.829 1.196 -2.200 -0.003 H3 LDB 11 LDB H4 H4 H 0 1 N N N 36.757 1.962 3.347 -1.173 -2.784 -0.004 H4 LDB 12 # # 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 LDB S01 C02 DOUB N N 1 LDB C03 C02 SING N N 2 LDB C03 C04 DOUB N N 3 LDB C02 N01 SING N N 4 LDB C04 N02 SING N N 5 LDB N01 C01 SING N N 6 LDB N02 C01 SING N N 7 LDB C01 O01 DOUB N N 8 LDB N01 H1 SING N N 9 LDB N02 H2 SING N N 10 LDB C03 H3 SING N N 11 LDB C04 H4 SING N N 12 # # 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 LDB InChI InChI 1.03 "InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)" LDB InChIKey InChI 1.03 OVONXEQGWXGFJD-UHFFFAOYSA-N LDB SMILES_CANONICAL CACTVS 3.385 "O=C1NC=CC(=S)N1" LDB SMILES CACTVS 3.385 "O=C1NC=CC(=S)N1" LDB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CNC(=O)NC1=S" LDB SMILES "OpenEye OEToolkits" 2.0.7 "C1=CNC(=O)NC1=S" # _pdbx_chem_comp_identifier.comp_id LDB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-sulfanylidene-1~{H}-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 LDB "Create component" 2019-08-05 PDBE LDB "Initial release" 2020-02-05 RCSB LDB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LDB _pdbx_chem_comp_synonyms.name "4-sulfanylidene-1~{H}-pyrimidin-2-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##