data_DUC # _chem_comp.id DUC _chem_comp.name "DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DIHYDROURACIL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-18 _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 114.103 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DUC _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 1UAQ _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 DUC N3 N3 N 0 1 N N N -13.318 -2.720 9.828 -1.025 0.086 -0.007 N3 DUC 1 DUC C2 C2 C 0 1 N N N -12.168 -2.234 10.393 -0.360 -0.000 1.155 C2 DUC 2 DUC O2 O2 O 0 1 N N N -12.207 -1.526 11.374 -0.987 -0.105 2.191 O2 DUC 3 DUC N1 N1 N 0 1 N N N -10.981 -2.780 9.914 0.981 0.031 1.202 N1 DUC 4 DUC C6 C6 C 0 1 N N N -10.989 -3.699 8.887 1.770 0.280 -0.006 C6 DUC 5 DUC C5 C5 C 0 1 N N N -12.130 -4.130 8.299 1.086 -0.375 -1.207 C5 DUC 6 DUC C4 C4 C 0 1 N N N -13.412 -3.694 8.807 -0.384 -0.042 -1.183 C4 DUC 7 DUC O4 O4 O 0 1 N N N -14.134 -4.835 9.305 -0.987 0.114 -2.223 O4 DUC 8 DUC HN3 HN3 H 0 1 N N N -14.180 -2.321 10.200 -1.983 0.237 -0.000 HN3 DUC 9 DUC HN1 HN1 H 0 1 N N N -10.089 -2.501 10.323 1.434 -0.113 2.047 HN1 DUC 10 DUC H61 1H6 H 0 1 N N N -10.324 -3.307 8.081 2.767 -0.140 0.118 H61 DUC 11 DUC H62 2H6 H 0 1 N N N -10.432 -4.599 9.238 1.847 1.354 -0.174 H62 DUC 12 DUC H51 1H5 H 0 1 N N N -12.080 -3.888 7.211 1.530 0.000 -2.129 H51 DUC 13 DUC H52 2H5 H 0 1 N N N -12.118 -5.244 8.279 1.215 -1.457 -1.154 H52 DUC 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 DUC N3 C2 SING N N 1 DUC N3 C4 SING N N 2 DUC N3 HN3 SING N N 3 DUC C2 O2 DOUB N N 4 DUC C2 N1 SING N N 5 DUC N1 C6 SING N N 6 DUC N1 HN1 SING N N 7 DUC C6 C5 SING N N 8 DUC C6 H61 SING N N 9 DUC C6 H62 SING N N 10 DUC C5 C4 SING N N 11 DUC C5 H51 SING N N 12 DUC C5 H52 SING N N 13 DUC C4 O4 DOUB 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 DUC SMILES ACDLabs 10.04 "O=C1NC(=O)NCC1" DUC SMILES_CANONICAL CACTVS 3.341 "O=C1CCNC(=O)N1" DUC SMILES CACTVS 3.341 "O=C1CCNC(=O)N1" DUC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CNC(=O)NC1=O" DUC SMILES "OpenEye OEToolkits" 1.5.0 "C1CNC(=O)NC1=O" DUC InChI InChI 1.03 "InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)" DUC InChIKey InChI 1.03 OIVLITBTBDPEFK-UHFFFAOYSA-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 DUC "SYSTEMATIC NAME" ACDLabs 10.04 "dihydropyrimidine-2,4(1H,3H)-dione" DUC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3-diazinane-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DUC "Create component" 2003-03-18 RCSB DUC "Modify descriptor" 2011-06-04 RCSB DUC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DUC _pdbx_chem_comp_synonyms.name DIHYDROURACIL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##