data_IJZ # _chem_comp.id IJZ _chem_comp.name "5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-aminoorotic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-15 _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 171.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IJZ _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 Y _chem_comp.pdbx_model_coordinates_db_code 3MJY _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 IJZ O10 O10 O 0 1 N N N -53.627 17.273 16.453 ? ? ? O10 IJZ 1 IJZ C9 C9 C 0 1 N N N -53.462 18.452 16.812 ? ? ? C9 IJZ 2 IJZ O11 O11 O 0 1 N N N -53.587 18.820 17.994 ? ? ? O11 IJZ 3 IJZ C5 C5 C 0 1 N N N -53.137 19.432 15.736 ? ? ? C5 IJZ 4 IJZ C4 C4 C 0 1 N N N -53.680 20.796 15.793 ? ? ? C4 IJZ 5 IJZ N12 N12 N 0 1 N N N -54.460 21.212 16.825 ? ? ? N12 IJZ 6 IJZ C3 C3 C 0 1 N N N -53.336 21.680 14.655 ? ? ? C3 IJZ 7 IJZ O8 O8 O 0 1 N N N -53.769 22.849 14.639 ? ? ? O8 IJZ 8 IJZ N2 N2 N 0 1 N N N -52.540 21.195 13.669 ? ? ? N2 IJZ 9 IJZ C1 C1 C 0 1 N N N -52.073 19.913 13.680 ? ? ? C1 IJZ 10 IJZ N6 N6 N 0 1 N N N -52.361 19.059 14.685 ? ? ? N6 IJZ 11 IJZ O7 O7 O 0 1 N N N -51.344 19.495 12.754 ? ? ? O7 IJZ 12 IJZ H112 H112 H 0 0 N N N -54.727 22.165 16.679 ? ? ? H112 IJZ 13 IJZ H212 H212 H 0 0 N N N -55.279 20.641 16.875 ? ? ? H212 IJZ 14 IJZ HN2 HN2 H 0 1 N N N -52.288 21.796 12.911 ? ? ? HN2 IJZ 15 IJZ HN6 HN6 H 0 1 N N N -51.994 18.129 14.655 ? ? ? HN6 IJZ 16 IJZ H5 H5 H 0 1 N N N -53.647 18.050 18.564 ? ? ? H5 IJZ 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 IJZ O10 C9 DOUB N N 1 IJZ C9 O11 SING N N 2 IJZ C9 C5 SING N N 3 IJZ C5 C4 DOUB N N 4 IJZ C5 N6 SING N N 5 IJZ C4 N12 SING N N 6 IJZ C4 C3 SING N N 7 IJZ N12 H112 SING N N 8 IJZ N12 H212 SING N N 9 IJZ C3 O8 DOUB N N 10 IJZ C3 N2 SING N N 11 IJZ N2 C1 SING N N 12 IJZ N2 HN2 SING N N 13 IJZ C1 N6 SING N N 14 IJZ C1 O7 DOUB N N 15 IJZ N6 HN6 SING N N 16 IJZ O11 H5 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 IJZ InChI InChI 1.03 "InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)" IJZ InChIKey InChI 1.03 HWCXJKLFOSBVLH-UHFFFAOYSA-N IJZ SMILES_CANONICAL CACTVS 3.385 "NC1=C(NC(=O)NC1=O)C(O)=O" IJZ SMILES CACTVS 3.385 "NC1=C(NC(=O)NC1=O)C(O)=O" IJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C1(=C(NC(=O)NC1=O)C(=O)O)N" IJZ SMILES "OpenEye OEToolkits" 1.7.5 "C1(=C(NC(=O)NC1=O)C(=O)O)N" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IJZ "Create component" 2010-04-15 RCSB IJZ "Modify descriptor" 2011-06-04 RCSB IJZ "Modify descriptor" 2012-01-05 RCSB IJZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IJZ _pdbx_chem_comp_synonyms.name "5-aminoorotic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##