data_DOR # _chem_comp.id DOR _chem_comp.name "(4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DIHYDROOROTIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-01 _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 158.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DOR _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 1XGE _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 DOR O2 O2 O 0 1 N N N 24.908 37.392 72.778 -2.336 -1.626 0.214 O2 DOR 1 DOR C2 C2 C 0 1 N N N 25.688 38.334 72.659 -1.452 -0.829 -0.032 C2 DOR 2 DOR N1 N1 N 0 1 N N N 25.221 39.577 72.599 -0.397 -1.225 -0.762 N1 DOR 3 DOR N3 N3 N 0 1 N N N 27.005 38.132 72.503 -1.554 0.428 0.432 N3 DOR 4 DOR C4 C4 C 0 1 N N N 27.882 39.101 72.116 -0.734 1.398 -0.009 C4 DOR 5 DOR O4 O4 O 0 1 N N N 29.080 38.891 71.890 -0.788 2.507 0.479 O4 DOR 6 DOR C5 C5 C 0 1 N N N 27.382 40.531 71.987 0.253 1.107 -1.112 C5 DOR 7 DOR C6 C6 C 0 1 N N S 26.105 40.707 72.798 0.746 -0.335 -0.977 C6 DOR 8 DOR C7 C7 C 0 1 N N N 25.420 41.961 72.363 1.689 -0.436 0.194 C7 DOR 9 DOR O72 O72 O 0 1 N N N 26.013 43.046 72.488 2.967 -0.046 0.063 O72 DOR 10 DOR O71 O71 O 0 1 N N N 24.274 41.850 71.891 1.295 -0.868 1.252 O71 DOR 11 DOR HN1 HN1 H 0 1 N N N 24.446 39.659 73.257 -0.391 -2.113 -1.152 HN1 DOR 12 DOR HN3 HN3 H 0 1 N N N 27.358 37.193 72.688 -2.230 0.638 1.096 HN3 DOR 13 DOR H51 1H5 H 0 1 N N N 27.247 40.833 70.922 1.099 1.790 -1.033 H51 DOR 14 DOR H52 2H5 H 0 1 N N N 28.163 41.275 72.269 -0.233 1.237 -2.079 H52 DOR 15 DOR H6 H6 H 0 1 N N N 26.365 40.770 73.881 1.267 -0.627 -1.889 H6 DOR 16 DOR H72 H72 H 0 1 N N N 25.577 43.844 72.211 3.571 -0.111 0.815 H72 DOR 17 # # 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 DOR O2 C2 DOUB N N 1 DOR C2 N1 SING N N 2 DOR C2 N3 SING N N 3 DOR N1 C6 SING N N 4 DOR N1 HN1 SING N N 5 DOR N3 C4 SING N N 6 DOR N3 HN3 SING N N 7 DOR C4 O4 DOUB N N 8 DOR C4 C5 SING N N 9 DOR C5 C6 SING N N 10 DOR C5 H51 SING N N 11 DOR C5 H52 SING N N 12 DOR C6 C7 SING N N 13 DOR C6 H6 SING N N 14 DOR C7 O72 SING N N 15 DOR C7 O71 DOUB N N 16 DOR O72 H72 SING N N 17 # # 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 DOR SMILES ACDLabs 10.04 "O=C(O)C1NC(=O)NC(=O)C1" DOR SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H]1CC(=O)NC(=O)N1" DOR SMILES CACTVS 3.341 "OC(=O)[CH]1CC(=O)NC(=O)N1" DOR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H](NC(=O)NC1=O)C(=O)O" DOR SMILES "OpenEye OEToolkits" 1.5.0 "C1C(NC(=O)NC1=O)C(=O)O" DOR InChI InChI 1.03 "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1" DOR InChIKey InChI 1.03 UFIVEPVSAGBUSI-REOHCLBHSA-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 DOR "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid" DOR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-2,6-dioxo-1,3-diazinane-4-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 DOR "Create component" 2005-02-01 RCSB DOR "Modify descriptor" 2011-06-04 RCSB DOR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DOR _pdbx_chem_comp_synonyms.name "DIHYDROOROTIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##