data_W7P # _chem_comp.id W7P _chem_comp.name "5-[2-(4-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 W7P _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 3W7P _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 W7P OAB OAB O 0 1 N N N 4.098 14.928 14.497 -2.955 -3.203 0.138 OAB W7P 1 W7P CAP CAP C 0 1 N N N 5.341 14.827 14.316 -2.203 -2.087 0.187 CAP W7P 2 W7P OAF OAF O 0 1 N N N 6.093 15.799 14.217 -0.995 -2.172 0.274 OAF W7P 3 W7P CAT CAT C 0 1 N N N 5.910 13.477 14.228 -2.849 -0.754 0.135 CAT W7P 4 W7P NAM NAM N 0 1 N N N 5.429 12.622 15.281 -4.206 -0.648 -0.088 NAM W7P 5 W7P CAU CAU C 0 1 N N N 5.819 11.290 15.289 -4.810 0.551 -0.138 CAU W7P 6 W7P OAC OAC O 0 1 N N N 5.396 10.482 16.139 -6.009 0.601 -0.337 OAC W7P 7 W7P NAN NAN N 0 1 N N N 6.633 10.847 14.278 -4.126 1.696 0.025 NAN W7P 8 W7P CAV CAV C 0 1 N N N 7.149 11.667 13.283 -2.795 1.671 0.248 CAV W7P 9 W7P OAD OAD O 0 1 N N N 7.913 11.140 12.483 -2.173 2.706 0.396 OAD W7P 10 W7P CAS CAS C 0 1 N N N 6.754 13.021 13.251 -2.112 0.373 0.312 CAS W7P 11 W7P CAL CAL C 0 1 N N N 7.258 13.891 12.115 -0.627 0.294 0.558 CAL W7P 12 W7P CAK CAK C 0 1 N N N 6.532 13.401 10.782 0.116 0.367 -0.777 CAK W7P 13 W7P CAQ CAQ C 0 1 Y N N 5.100 13.634 10.820 1.600 0.288 -0.531 CAQ W7P 14 W7P CAG CAG C 0 1 Y N N 4.735 14.930 10.694 2.326 1.446 -0.320 CAG W7P 15 W7P CAI CAI C 0 1 Y N N 3.411 15.283 10.730 3.686 1.381 -0.094 CAI W7P 16 W7P CAR CAR C 0 1 Y N N 2.449 14.434 10.936 4.328 0.141 -0.079 CAR W7P 17 W7P CAO CAO C 0 1 N N N 1.114 15.028 10.952 5.784 0.063 0.163 CAO W7P 18 W7P OAE OAE O 0 1 N N N 0.817 16.303 10.989 6.424 1.079 0.349 OAE W7P 19 W7P OAA OAA O 0 1 N N N 0.204 14.244 11.019 6.401 -1.134 0.177 OAA W7P 20 W7P CAJ CAJ C 0 1 Y N N 2.708 13.040 11.063 3.589 -1.024 -0.293 CAJ W7P 21 W7P CAH CAH C 0 1 Y N N 4.128 12.675 11.059 2.230 -0.944 -0.512 CAH W7P 22 W7P H1 H1 H 0 1 N N N 3.858 15.846 14.541 -2.488 -4.049 0.175 H1 W7P 23 W7P H2 H2 H 0 1 N N N 6.869 9.876 14.256 -4.591 2.546 -0.017 H2 W7P 24 W7P H4 H4 H 0 1 N N N 8.348 13.781 12.012 -0.319 1.125 1.192 H4 W7P 25 W7P H5 H5 H 0 1 N N N 7.013 14.945 12.311 -0.391 -0.648 1.054 H5 W7P 26 W7P H6 H6 H 0 1 N N N 6.712 12.323 10.656 -0.193 -0.464 -1.411 H6 W7P 27 W7P H7 H7 H 0 1 N N N 6.957 13.946 9.926 -0.121 1.309 -1.273 H7 W7P 28 W7P H8 H8 H 0 1 N N N 5.491 15.691 10.564 1.828 2.404 -0.332 H8 W7P 29 W7P H9 H9 H 0 1 N N N 3.154 16.321 10.579 4.251 2.286 0.070 H9 W7P 30 W7P H10 H10 H 0 1 N N N -0.617 14.717 11.091 7.354 -1.135 0.339 H10 W7P 31 W7P H11 H11 H 0 1 N N N 1.919 12.308 11.155 4.081 -1.986 -0.282 H11 W7P 32 W7P H12 H12 H 0 1 N N N 4.419 11.651 11.244 1.656 -1.845 -0.673 H12 W7P 33 W7P H13 H13 H 0 1 N N N 4.825 12.981 15.993 -4.733 -1.453 -0.210 H13 W7P 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 W7P CAG CAI DOUB Y N 1 W7P CAG CAQ SING Y N 2 W7P CAI CAR SING Y N 3 W7P CAK CAQ SING N N 4 W7P CAK CAL SING N N 5 W7P CAQ CAH DOUB Y N 6 W7P CAR CAO SING N N 7 W7P CAR CAJ DOUB Y N 8 W7P CAO OAE DOUB N N 9 W7P CAO OAA SING N N 10 W7P CAH CAJ SING Y N 11 W7P CAL CAS SING N N 12 W7P OAD CAV DOUB N N 13 W7P CAS CAV SING N N 14 W7P CAS CAT DOUB N N 15 W7P CAV NAN SING N N 16 W7P OAF CAP DOUB N N 17 W7P CAT CAP SING N N 18 W7P CAT NAM SING N N 19 W7P NAN CAU SING N N 20 W7P CAP OAB SING N N 21 W7P NAM CAU SING N N 22 W7P CAU OAC DOUB N N 23 W7P OAB H1 SING N N 24 W7P NAN H2 SING N N 25 W7P CAL H4 SING N N 26 W7P CAL H5 SING N N 27 W7P CAK H6 SING N N 28 W7P CAK H7 SING N N 29 W7P CAG H8 SING N N 30 W7P CAI H9 SING N N 31 W7P OAA H10 SING N N 32 W7P CAJ H11 SING N N 33 W7P CAH H12 SING N N 34 W7P NAM H13 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 W7P SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O)cc2" W7P InChI InChI 1.03 "InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22)" W7P InChIKey InChI 1.03 PNLOMGJPSAQPET-UHFFFAOYSA-N W7P SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1" W7P SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1" W7P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(=O)O" W7P SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)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 W7P "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(4-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 W7P "Create component" 2013-03-13 PDBJ W7P "Initial release" 2014-03-05 RCSB #