data_5CU # _chem_comp.id 5CU _chem_comp.name "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-04 _chem_comp.pdbx_modified_date 2013-09-27 _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 156.096 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5CU _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 4LAL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 5CU O53 O53 O 0 1 N N N -41.845 7.547 32.836 2.595 -1.448 0.002 O53 5CU 1 5CU C51 C51 C 0 1 N N N -42.718 8.153 33.496 2.044 -0.365 0.002 C51 5CU 2 5CU O52 O52 O 0 1 N N N -42.348 8.915 34.415 2.778 0.766 -0.004 O52 5CU 3 5CU C5 C5 C 0 1 N N N -44.072 8.023 33.159 0.577 -0.288 0.002 C5 5CU 4 5CU C4 C4 C 0 1 N N N -45.093 8.784 33.756 -0.113 1.013 0.001 C4 5CU 5 5CU O4 O4 O 0 1 N N N -44.884 9.614 34.636 0.519 2.052 0.001 O4 5CU 6 5CU N3 N3 N 0 1 N N N -46.417 8.609 33.354 -1.463 1.026 0.000 N3 5CU 7 5CU C2 C2 C 0 1 N N N -46.713 7.682 32.364 -2.155 -0.126 0.000 C2 5CU 8 5CU O2 O2 O 0 1 N N N -47.875 7.520 31.999 -3.370 -0.082 -0.001 O2 5CU 9 5CU N1 N1 N 0 1 N N N -45.676 6.944 31.791 -1.549 -1.324 0.001 N1 5CU 10 5CU C6 C6 C 0 1 N N N -44.420 7.104 32.167 -0.196 -1.434 -0.004 C6 5CU 11 5CU H1 H1 H 0 1 N N N -41.399 8.911 34.468 3.740 0.664 -0.007 H1 5CU 12 5CU H3 H3 H 0 1 N N N -47.147 9.147 33.775 -1.937 1.872 -0.000 H3 5CU 13 5CU H4 H4 H 0 1 N N N -43.647 6.513 31.698 0.272 -2.407 -0.004 H4 5CU 14 5CU H2 H2 H 0 1 N N N -45.890 6.277 31.077 -2.090 -2.129 -0.003 H2 5CU 15 # 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 5CU N1 C6 SING N N 1 5CU N1 C2 SING N N 2 5CU O2 C2 DOUB N N 3 5CU C6 C5 DOUB N N 4 5CU C2 N3 SING N N 5 5CU O53 C51 DOUB N N 6 5CU C5 C51 SING N N 7 5CU C5 C4 SING N N 8 5CU N3 C4 SING N N 9 5CU C51 O52 SING N N 10 5CU C4 O4 DOUB N N 11 5CU O52 H1 SING N N 12 5CU N3 H3 SING N N 13 5CU C6 H4 SING N N 14 5CU N1 H2 SING N N 15 # 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 5CU SMILES ACDLabs 12.01 "O=C1C(C(=O)O)=CNC(=O)N1" 5CU InChI InChI 1.03 "InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" 5CU InChIKey InChI 1.03 ZXYAAVBXHKCJJB-UHFFFAOYSA-N 5CU SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1=CNC(=O)NC1=O" 5CU SMILES CACTVS 3.385 "OC(=O)C1=CNC(=O)NC1=O" 5CU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C(C(=O)NC(=O)N1)C(=O)O" 5CU SMILES "OpenEye OEToolkits" 1.7.6 "C1=C(C(=O)NC(=O)N1)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 5CU "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid" 5CU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4-bis(oxidanylidene)-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 5CU "Create component" 2013-07-04 PDBJ 5CU "Initial release" 2013-10-02 RCSB #