data_FYU # _chem_comp.id FYU _chem_comp.name "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-formyluracil _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-22 _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 140.097 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FYU _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 5C3S _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 FYU N1 N1 N 0 1 N N N 65.271 14.210 31.030 1.463 1.234 0.004 N1 FYU 1 FYU N3 N2 N 0 1 N N N 62.950 14.308 30.375 0.983 -1.068 -0.001 N3 FYU 2 FYU C4 C1 C 0 1 N N N 63.220 15.479 29.654 -0.346 -0.830 0.002 C4 FYU 3 FYU C5 C2 C 0 1 N N N 64.520 15.979 29.642 -0.808 0.570 -0.006 C5 FYU 4 FYU C6 C3 C 0 1 N N N 65.525 15.312 30.343 0.150 1.572 0.001 C6 FYU 5 FYU O4 O1 O 0 1 N N N 62.309 16.040 29.043 -1.143 -1.748 0.000 O4 FYU 6 FYU C2 C4 C 0 1 N N N 63.983 13.672 31.071 1.858 -0.049 0.001 C2 FYU 7 FYU O2 O2 O 0 1 N N N 63.766 12.648 31.707 3.048 -0.297 -0.001 O2 FYU 8 FYU CM5 C5 C 0 1 N N N 64.833 17.140 28.933 -2.234 0.892 -0.004 CM5 FYU 9 FYU O3 O3 O 0 1 N N N 65.520 18.028 29.441 -3.058 0.000 0.004 O3 FYU 10 FYU H1 H1 H 0 1 N N N 62.025 13.930 30.392 1.308 -1.982 -0.003 H1 FYU 11 FYU H3 H3 H 0 1 N N N 66.531 15.703 30.325 -0.147 2.610 0.004 H3 FYU 12 FYU H4 H4 H 0 1 N N N 64.468 17.262 27.924 -2.555 1.923 -0.010 H4 FYU 13 FYU H5 H5 H 0 1 N N N 66.011 13.756 31.526 2.133 1.936 0.004 H5 FYU 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 FYU CM5 O3 DOUB N N 1 FYU CM5 C5 SING N N 2 FYU O4 C4 DOUB N N 3 FYU C5 C4 SING N N 4 FYU C5 C6 DOUB N N 5 FYU C4 N3 SING N N 6 FYU C6 N1 SING N N 7 FYU N3 C2 SING N N 8 FYU N1 C2 SING N N 9 FYU C2 O2 DOUB N N 10 FYU N3 H1 SING N N 11 FYU C6 H3 SING N N 12 FYU CM5 H4 SING N N 13 FYU N1 H5 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 FYU SMILES ACDLabs 12.01 "N1C(NC(C(=C1)C=O)=O)=O" FYU InChI InChI 1.03 "InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)" FYU InChIKey InChI 1.03 OHAMXGZMZZWRCA-UHFFFAOYSA-N FYU SMILES_CANONICAL CACTVS 3.385 "O=CC1=CNC(=O)NC1=O" FYU SMILES CACTVS 3.385 "O=CC1=CNC(=O)NC1=O" FYU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1=C(C(=O)NC(=O)N1)C=O" FYU SMILES "OpenEye OEToolkits" 1.9.2 "C1=C(C(=O)NC(=O)N1)C=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 FYU "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde" FYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(oxidanylidene)-1H-pyrimidine-5-carbaldehyde" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FYU "Create component" 2015-06-22 PDBJ FYU "Initial release" 2015-10-21 RCSB FYU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FYU _pdbx_chem_comp_synonyms.name 5-formyluracil _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##