data_ERO # _chem_comp.id ERO _chem_comp.name "5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-vinyl-orotic 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 182.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ERO _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 3W1P _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 ERO OAB OAB O 0 1 N N N 4.442 52.282 75.402 -2.631 -1.842 -0.106 OAB ERO 1 ERO CAI CAI C 0 1 N N N 5.708 52.115 75.373 -2.081 -0.617 0.012 CAI ERO 2 ERO OAE OAE O 0 1 N N N 6.448 53.062 75.211 -2.793 0.361 0.118 OAE ERO 3 ERO CAK CAK C 0 1 N N N 6.135 50.793 75.293 -0.612 -0.463 0.012 CAK ERO 4 ERO NAG NAG N 0 1 N N N 5.604 49.942 76.218 0.207 -1.574 0.006 NAG ERO 5 ERO CAL CAL C 0 1 N N N 5.889 48.586 76.149 1.544 -1.453 0.005 CAL ERO 6 ERO OAC OAC O 0 1 N N N 5.454 47.793 76.984 2.225 -2.460 -0.000 OAC ERO 7 ERO NAH NAH N 0 1 N N N 6.656 48.088 75.116 2.156 -0.257 0.009 NAH ERO 8 ERO CAM CAM C 0 1 N N N 7.189 48.916 74.139 1.438 0.885 0.015 CAM ERO 9 ERO OAD OAD O 0 1 N N N 7.835 48.380 73.254 1.994 1.967 0.015 OAD ERO 10 ERO CAJ CAJ C 0 1 N N N 6.899 50.289 74.201 -0.038 0.796 0.011 CAJ ERO 11 ERO CAF CAF C 0 1 N N N 7.372 51.190 73.214 -0.870 2.010 0.018 CAF ERO 12 ERO CAA CAA C 0 1 N N N 8.692 51.032 72.600 -0.303 3.207 -0.104 CAA ERO 13 ERO H1 H1 H 0 1 N N N 4.241 53.203 75.282 -3.596 -1.892 -0.100 H1 ERO 14 ERO H2 H2 H 0 1 N N N 6.832 47.105 75.070 3.125 -0.214 0.008 H2 ERO 15 ERO H4 H4 H 0 1 N N N 6.743 52.013 72.907 -1.942 1.928 0.121 H4 ERO 16 ERO H6 H6 H 0 1 N N N 9.026 51.734 71.850 0.755 3.285 -0.309 H6 ERO 17 ERO H7 H7 H 0 1 N N N 9.331 50.214 72.897 -0.899 4.101 0.004 H7 ERO 18 ERO H9 H9 H 0 1 N N N 5.012 50.294 76.943 -0.190 -2.458 0.003 H9 ERO 19 # # 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 ERO CAA CAF DOUB N N 1 ERO CAF CAJ SING N N 2 ERO OAD CAM DOUB N N 3 ERO CAM CAJ SING N N 4 ERO CAM NAH SING N N 5 ERO CAJ CAK DOUB N N 6 ERO NAH CAL SING N N 7 ERO OAE CAI DOUB N N 8 ERO CAK CAI SING N N 9 ERO CAK NAG SING N N 10 ERO CAI OAB SING N N 11 ERO CAL NAG SING N N 12 ERO CAL OAC DOUB N N 13 ERO OAB H1 SING N N 14 ERO NAH H2 SING N N 15 ERO CAF H4 SING N N 16 ERO CAA H6 SING N N 17 ERO CAA H7 SING N N 18 ERO NAG H9 SING N N 19 # # 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 ERO SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)/C=C" ERO InChI InChI 1.03 "InChI=1S/C7H6N2O4/c1-2-3-4(6(11)12)8-7(13)9-5(3)10/h2H,1H2,(H,11,12)(H2,8,9,10,13)" ERO InChIKey InChI 1.03 HSXVSUXAHMUYQD-UHFFFAOYSA-N ERO SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(C=C)C(=O)NC(=O)N1" ERO SMILES CACTVS 3.370 "OC(=O)C1=C(C=C)C(=O)NC(=O)N1" ERO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=CC1=C(NC(=O)NC1=O)C(=O)O" ERO SMILES "OpenEye OEToolkits" 1.7.6 "C=CC1=C(NC(=O)NC1=O)C(=O)O" # # 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 ERO "SYSTEMATIC NAME" ACDLabs 12.01 "5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" ERO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-ethenyl-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 ERO "Create component" 2012-11-19 PDBJ ERO "Initial release" 2013-11-20 RCSB ERO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ERO _pdbx_chem_comp_synonyms.name "5-vinyl-orotic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##