data_IRO # _chem_comp.id IRO _chem_comp.name "5-iodo-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 H3 I N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-iodoorotic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 281.993 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IRO _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 3W1N _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 IRO OAA OAA O 0 1 N N N 4.677 52.321 75.330 -0.909 -3.206 -0.002 OAA IRO 1 IRO CAH CAH C 0 1 N N N 5.879 52.035 75.540 -0.299 -2.156 0.002 CAH IRO 2 IRO OAD OAD O 0 1 N N N 6.684 52.973 75.493 1.048 -2.160 0.002 OAD IRO 3 IRO CAI CAI C 0 1 N N N 6.207 50.679 75.538 -1.036 -0.871 0.002 CAI IRO 4 IRO CAJ CAJ C 0 1 N N N 7.050 50.147 74.542 -0.360 0.308 0.001 CAJ IRO 5 IRO I I I 0 1 N N N 7.989 51.449 73.122 1.735 0.344 -0.000 I IRO 6 IRO CAL CAL C 0 1 N N N 7.291 48.783 74.450 -1.133 1.557 0.000 CAL IRO 7 IRO OAC OAC O 0 1 N N N 8.029 48.324 73.581 -0.569 2.635 -0.001 OAC IRO 8 IRO NAG NAG N 0 1 N N N 6.680 47.948 75.375 -2.481 1.487 0.001 NAG IRO 9 IRO CAK CAK C 0 1 N N N 5.838 48.483 76.349 -3.101 0.295 0.001 CAK IRO 10 IRO OAB OAB O 0 1 N N N 5.303 47.720 77.127 -4.317 0.261 0.001 OAB IRO 11 IRO NAF NAF N 0 1 N N N 5.592 49.849 76.432 -2.415 -0.860 -0.004 NAF IRO 12 IRO H1 H1 H 0 1 N N N 6.221 53.779 75.297 1.485 -3.022 -0.002 H1 IRO 13 IRO H3 H3 H 0 1 N N N 6.844 46.962 75.343 -3.005 2.303 0.001 H3 IRO 14 IRO H2 H2 H 0 1 N N N 4.978 50.216 77.131 -2.898 -1.701 -0.008 H2 IRO 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 IRO I CAJ SING N N 1 IRO OAC CAL DOUB N N 2 IRO CAL CAJ SING N N 3 IRO CAL NAG SING N N 4 IRO CAJ CAI DOUB N N 5 IRO OAA CAH DOUB N N 6 IRO NAG CAK SING N N 7 IRO OAD CAH SING N N 8 IRO CAI CAH SING N N 9 IRO CAI NAF SING N N 10 IRO CAK NAF SING N N 11 IRO CAK OAB DOUB N N 12 IRO OAD H1 SING N N 13 IRO NAG H3 SING N N 14 IRO NAF 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 IRO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(I)C(=O)N1" IRO InChI InChI 1.03 "InChI=1S/C5H3IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)" IRO InChIKey InChI 1.03 NWVVOUXUHGRCGE-UHFFFAOYSA-N IRO SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(I)C(=O)NC(=O)N1" IRO SMILES CACTVS 3.370 "OC(=O)C1=C(I)C(=O)NC(=O)N1" IRO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1(=C(NC(=O)NC1=O)C(=O)O)I" IRO SMILES "OpenEye OEToolkits" 1.7.6 "C1(=C(NC(=O)NC1=O)C(=O)O)I" # # 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 IRO "SYSTEMATIC NAME" ACDLabs 12.01 "5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" IRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-iodanyl-2,4-bis(oxidanylidene)-1H-pyrimidine-6-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 IRO "Create component" 2012-11-19 PDBJ IRO "Initial release" 2013-11-20 RCSB IRO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IRO _pdbx_chem_comp_synonyms.name "5-iodoorotic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##