data_HRO # _chem_comp.id HRO _chem_comp.name "5-chloro-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 Cl N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-Chloroorotic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-19 _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 190.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRO _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 3W1L _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 HRO OAA OAA O 0 1 N N N 4.417 52.103 75.229 2.722 0.600 -0.006 OAA HRO 1 HRO CAH CAH C 0 1 N N N 5.727 52.010 75.273 1.593 1.335 -0.001 CAH HRO 2 HRO OAD OAD O 0 1 N N N 6.347 53.017 75.121 1.658 2.548 0.004 OAD HRO 3 HRO CAI CAI C 0 1 N N N 6.240 50.688 75.266 0.273 0.665 -0.001 CAI HRO 4 HRO CAJ CAJ C 0 1 N N N 7.040 50.249 74.168 0.192 -0.693 -0.000 CAJ HRO 5 HRO CL CL CL 0 0 N N N 7.889 51.379 73.024 1.628 -1.669 0.002 CLAE HRO 6 HRO CAL CAL C 0 1 N N N 7.296 48.872 74.062 -1.140 -1.313 -0.000 CAL HRO 7 HRO OAC OAC O 0 1 N N N 7.984 48.319 73.213 -1.259 -2.524 0.001 OAC HRO 8 HRO NAG NAG N 0 1 N N N 6.704 48.014 74.996 -2.229 -0.516 -0.001 NAG HRO 9 HRO CAK CAK C 0 1 N N N 5.887 48.469 76.054 -2.094 0.822 -0.002 CAK HRO 10 HRO OAB OAB O 0 1 N N N 5.393 47.620 76.824 -3.092 1.516 -0.002 OAB HRO 11 HRO NAF NAF N 0 1 N N N 5.666 49.792 76.143 -0.888 1.412 0.004 NAF HRO 12 HRO H1 H1 H 0 1 N N N 4.168 53.007 75.075 3.560 1.082 -0.005 H1 HRO 13 HRO H3 H3 H 0 1 N N N 6.868 47.031 74.910 -3.115 -0.911 -0.001 H3 HRO 14 HRO H2 H2 H 0 1 N N N 5.068 50.137 76.866 -0.831 2.380 0.008 H2 HRO 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 HRO CL CAJ SING N N 1 HRO OAC CAL DOUB N N 2 HRO CAL CAJ SING N N 3 HRO CAL NAG SING N N 4 HRO CAJ CAI DOUB N N 5 HRO NAG CAK SING N N 6 HRO OAD CAH DOUB N N 7 HRO OAA CAH SING N N 8 HRO CAI CAH SING N N 9 HRO CAI NAF SING N N 10 HRO CAK NAF SING N N 11 HRO CAK OAB DOUB N N 12 HRO OAA H1 SING N N 13 HRO NAG H3 SING N N 14 HRO 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 HRO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(Cl)C(=O)N1" HRO InChI InChI 1.03 "InChI=1S/C5H3ClN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)" HRO InChIKey InChI 1.03 AJYLJEAORVKEHN-UHFFFAOYSA-N HRO SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(Cl)C(=O)NC(=O)N1" HRO SMILES CACTVS 3.370 "OC(=O)C1=C(Cl)C(=O)NC(=O)N1" HRO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1(=C(NC(=O)NC1=O)C(=O)O)Cl" HRO SMILES "OpenEye OEToolkits" 1.7.6 "C1(=C(NC(=O)NC1=O)C(=O)O)Cl" # # 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 HRO "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" HRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-chloranyl-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 HRO "Create component" 2012-11-19 PDBJ HRO "Initial release" 2013-11-20 RCSB HRO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HRO _pdbx_chem_comp_synonyms.name "5-Chloroorotic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##