data_OXC # _chem_comp.id OXC _chem_comp.name "OXONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H5 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 159.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OXC _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 1R4U _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 OXC N1 N1 N 0 1 N N N 30.265 27.584 36.605 -0.126 -0.237 -1.847 N1 OXC 1 OXC C2 C2 C 0 1 N N N 29.566 27.406 37.763 -1.262 -0.062 -1.158 C2 OXC 2 OXC O2 O2 O 0 1 N N N 28.391 27.777 37.860 -2.323 -0.345 -1.680 O2 OXC 3 OXC N3 N3 N 0 1 N N N 30.187 26.768 38.808 -1.255 0.419 0.101 N3 OXC 4 OXC C4 C4 C 0 1 N N N 31.449 26.391 38.663 0.042 0.753 0.711 C4 OXC 5 OXC N5 N5 N 0 1 N N N 32.165 26.587 37.544 1.245 0.534 -0.107 N5 OXC 6 OXC C6 C6 C 0 1 N N N 31.558 27.212 36.381 1.087 0.045 -1.355 C6 OXC 7 OXC O6 O6 O 0 1 N N N 32.108 27.435 35.323 2.068 -0.142 -2.047 O6 OXC 8 OXC CG CG C 0 1 N N N 32.163 25.770 39.834 0.184 -0.059 1.972 CG OXC 9 OXC OD1 OD1 O 0 1 N N N 33.401 25.632 39.690 -0.785 -0.037 2.899 OD1 OXC 10 OXC OD2 OD2 O 0 1 N N N 31.531 25.488 40.856 1.173 -0.732 2.148 OD2 OXC 11 OXC HN1 HN1 H 0 1 N N N 30.210 28.578 36.386 -0.186 -0.587 -2.750 HN1 OXC 12 OXC HN3 HN3 H 0 1 N N N 29.712 26.574 39.689 -2.083 0.542 0.592 HN3 OXC 13 OXC H4 H4 H 0 1 N N N 30.673 26.137 37.903 0.017 1.805 0.996 H4 OXC 14 OXC HN5 HN5 H 0 1 N N N 33.134 26.272 37.576 2.128 0.736 0.239 HN5 OXC 15 OXC HD1 HD1 H 0 1 N N N 33.851 25.240 40.428 -0.693 -0.559 3.708 HD1 OXC 16 # 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 OXC N1 C2 SING N N 1 OXC N1 C6 SING N N 2 OXC N1 HN1 SING N N 3 OXC C2 O2 DOUB N N 4 OXC C2 N3 SING N N 5 OXC N3 C4 SING N N 6 OXC N3 HN3 SING N N 7 OXC C4 N5 SING N N 8 OXC C4 CG SING N N 9 OXC C4 H4 SING N N 10 OXC N5 C6 SING N N 11 OXC N5 HN5 SING N N 12 OXC C6 O6 DOUB N N 13 OXC CG OD1 SING N N 14 OXC CG OD2 DOUB N N 15 OXC OD1 HD1 SING N N 16 # 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 OXC SMILES ACDLabs 10.04 "O=C1NC(C(=O)O)NC(=O)N1" OXC SMILES_CANONICAL CACTVS 3.341 "OC(=O)C1NC(=O)NC(=O)N1" OXC SMILES CACTVS 3.341 "OC(=O)C1NC(=O)NC(=O)N1" OXC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1(NC(=O)NC(=O)N1)C(=O)O" OXC SMILES "OpenEye OEToolkits" 1.5.0 "C1(NC(=O)NC(=O)N1)C(=O)O" OXC InChI InChI 1.03 "InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)" OXC InChIKey InChI 1.03 IRFZLMWJJPULRF-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 OXC "SYSTEMATIC NAME" ACDLabs 10.04 "4,6-dioxo-1,3,5-triazinane-2-carboxylic acid" OXC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4,6-dioxo-1,3,5-triazinane-2-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 OXC "Create component" 2003-10-10 RCSB OXC "Modify descriptor" 2011-06-04 RCSB #