data_W7O # _chem_comp.id W7O _chem_comp.name "5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-13 _chem_comp.pdbx_modified_date 2014-02-28 _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 304.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W7O _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 3W7O _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 W7O OAA OAA O 0 1 N N N 3.991 19.098 10.116 -4.401 -2.139 0.250 OAA W7O 1 W7O CAO CAO C 0 1 N N N 3.411 18.004 10.391 -4.824 -1.018 0.049 CAO W7O 2 W7O OAE OAE O 0 1 N N N 2.141 17.858 10.213 -6.132 -0.827 -0.209 OAE W7O 3 W7O CAR CAR C 0 1 Y N N 4.138 16.867 10.696 -3.903 0.137 0.093 CAR W7O 4 W7O CAJ CAJ C 0 1 Y N N 5.567 16.936 10.732 -2.548 -0.057 0.365 CAJ W7O 5 W7O CAI CAI C 0 1 Y N N 3.419 15.714 10.967 -4.384 1.426 -0.144 CAI W7O 6 W7O CAG CAG C 0 1 Y N N 4.050 14.530 11.275 -3.520 2.500 -0.102 CAG W7O 7 W7O CAH CAH C 0 1 Y N N 5.476 14.563 11.308 -2.178 2.302 0.173 CAH W7O 8 W7O CAQ CAQ C 0 1 Y N N 6.216 15.746 11.018 -1.694 1.026 0.403 CAQ W7O 9 W7O CAK CAK C 0 1 N N N 7.576 15.747 11.125 -0.230 0.819 0.698 CAK W7O 10 W7O CAL CAL C 0 1 N N N 8.146 16.204 12.513 0.526 0.594 -0.613 CAL W7O 11 W7O CAS CAS C 0 1 N N N 7.694 15.372 13.590 1.990 0.387 -0.318 CAS W7O 12 W7O CAV CAV C 0 1 N N N 8.116 14.018 13.670 2.907 1.530 -0.224 CAV W7O 13 W7O OAD OAD O 0 1 N N N 8.936 13.553 12.871 2.499 2.665 -0.382 OAD W7O 14 W7O NAN NAN N 0 1 N N N 7.615 13.245 14.716 4.209 1.299 0.041 NAN W7O 15 W7O CAU CAU C 0 1 N N N 6.640 13.702 15.612 4.656 0.043 0.215 CAU W7O 16 W7O OAC OAC O 0 1 N N N 6.179 12.973 16.499 5.835 -0.138 0.454 OAC W7O 17 W7O NAM NAM N 0 1 N N N 6.291 15.046 15.475 3.836 -1.018 0.134 NAM W7O 18 W7O CAT CAT C 0 1 N N N 6.802 15.861 14.496 2.492 -0.861 -0.128 CAT W7O 19 W7O CAP CAP C 0 1 N N N 6.191 17.236 14.478 1.603 -2.045 -0.207 CAP W7O 20 W7O OAF OAF O 0 1 N N N 4.935 17.195 14.507 2.125 -3.285 -0.148 OAF W7O 21 W7O OAB OAB O 0 1 N N N 6.890 18.247 14.440 0.404 -1.897 -0.326 OAB W7O 22 W7O H1 H1 H 0 1 N N N 1.775 18.664 9.868 -6.696 -1.613 -0.223 H1 W7O 23 W7O H2 H2 H 0 1 N N N 6.104 17.855 10.548 -2.168 -1.052 0.545 H2 W7O 24 W7O H3 H3 H 0 1 N N N 2.340 15.745 10.936 -5.431 1.582 -0.360 H3 W7O 25 W7O H4 H4 H 0 1 N N N 3.496 13.626 11.480 -3.890 3.498 -0.286 H4 W7O 26 W7O H5 H5 H 0 1 N N N 6.013 13.661 11.561 -1.505 3.146 0.204 H5 W7O 27 W7O H6 H6 H 0 1 N N N 7.931 14.724 10.933 0.168 1.701 1.200 H6 W7O 28 W7O H7 H7 H 0 1 N N N 7.976 16.424 10.356 -0.109 -0.051 1.342 H7 W7O 29 W7O H8 H8 H 0 1 N N N 9.245 16.165 12.474 0.129 -0.288 -1.115 H8 W7O 30 W7O H9 H9 H 0 1 N N N 7.822 17.238 12.705 0.405 1.464 -1.257 H9 W7O 31 W7O H10 H10 H 0 1 N N N 7.969 12.317 14.833 4.827 2.044 0.106 H10 W7O 32 W7O H11 H11 H 0 1 N N N 5.636 15.435 16.123 4.195 -1.909 0.266 H11 W7O 33 W7O H12 H12 H 0 1 N N N 4.588 18.079 14.495 1.506 -4.025 -0.204 H12 W7O 34 # 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 W7O OAA CAO DOUB N N 1 W7O OAE CAO SING N N 2 W7O CAO CAR SING N N 3 W7O CAR CAJ DOUB Y N 4 W7O CAR CAI SING Y N 5 W7O CAJ CAQ SING Y N 6 W7O CAI CAG DOUB Y N 7 W7O CAQ CAK SING N N 8 W7O CAQ CAH DOUB Y N 9 W7O CAK CAL SING N N 10 W7O CAG CAH SING Y N 11 W7O CAL CAS SING N N 12 W7O OAD CAV DOUB N N 13 W7O CAS CAV SING N N 14 W7O CAS CAT DOUB N N 15 W7O CAV NAN SING N N 16 W7O OAB CAP DOUB N N 17 W7O CAP CAT SING N N 18 W7O CAP OAF SING N N 19 W7O CAT NAM SING N N 20 W7O NAN CAU SING N N 21 W7O NAM CAU SING N N 22 W7O CAU OAC DOUB N N 23 W7O OAE H1 SING N N 24 W7O CAJ H2 SING N N 25 W7O CAI H3 SING N N 26 W7O CAG H4 SING N N 27 W7O CAH H5 SING N N 28 W7O CAK H6 SING N N 29 W7O CAK H7 SING N N 30 W7O CAL H8 SING N N 31 W7O CAL H9 SING N N 32 W7O NAN H10 SING N N 33 W7O NAM H11 SING N N 34 W7O OAF H12 SING N N 35 # 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 W7O SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(C(=O)O)c2" W7O InChI InChI 1.03 "InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22)" W7O InChIKey InChI 1.03 NEPNOJKMVGCINS-UHFFFAOYSA-N W7O SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1" W7O SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1" W7O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=O)O" W7O SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=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 W7O "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(3-carboxyphenyl)ethyl]-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 W7O "Create component" 2013-03-13 PDBJ W7O "Initial release" 2014-03-05 RCSB #