data_W85 # _chem_comp.id W85 _chem_comp.name "5-{2-[3-(methoxycarbonyl)phenyl]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 "C15 H14 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-18 _chem_comp.pdbx_modified_date 2014-03-07 _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 318.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W85 _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 3W85 _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 W85 OAB OAB O 0 1 N N N -4.122 -14.991 14.388 -3.941 -2.830 0.295 OAB W85 1 W85 CAP CAP C 0 1 N N N -5.411 -14.845 14.276 -2.917 -1.954 0.291 CAP W85 2 W85 OAF OAF O 0 1 N N N -6.228 -15.852 14.248 -1.775 -2.355 0.385 OAF W85 3 W85 CAT CAT C 0 1 N N N -5.910 -13.478 14.214 -3.186 -0.501 0.171 CAT W85 4 W85 NAM NAM N 0 1 N N N -5.457 -12.583 15.237 -4.467 -0.048 -0.060 NAM W85 5 W85 CAV CAV C 0 1 N N N -5.841 -11.248 15.244 -4.731 1.265 -0.172 CAV W85 6 W85 OAD OAD O 0 1 N N N -5.408 -10.502 16.116 -5.874 1.623 -0.376 OAD W85 7 W85 NAN NAN N 0 1 N N N -6.689 -10.754 14.257 -3.764 2.193 -0.064 NAN W85 8 W85 CAW CAW C 0 1 N N N -7.153 -11.621 13.266 -2.486 1.824 0.163 CAW W85 9 W85 OAE OAE O 0 1 N N N -7.909 -11.165 12.410 -1.608 2.661 0.262 OAE W85 10 W85 CAU CAU C 0 1 N N N -6.754 -12.982 13.214 -2.173 0.396 0.294 CAU W85 11 W85 CAL CAL C 0 1 N N N -7.258 -13.824 12.148 -0.761 -0.065 0.547 CAL W85 12 W85 CAK CAK C 0 1 N N N -6.664 -13.454 10.736 -0.040 -0.257 -0.789 CAK W85 13 W85 CAR CAR C 0 1 Y N N -5.269 -13.582 10.698 1.373 -0.718 -0.535 CAR W85 14 W85 CAJ CAJ C 0 1 Y N N -4.409 -12.505 10.462 2.382 0.209 -0.380 CAJ W85 15 W85 CAH CAH C 0 1 Y N N -4.671 -14.832 10.970 1.653 -2.070 -0.453 CAH W85 16 W85 CAG CAG C 0 1 Y N N -3.275 -15.025 10.971 2.947 -2.502 -0.220 CAG W85 17 W85 CAI CAI C 0 1 Y N N -2.443 -13.939 10.693 3.967 -1.586 -0.068 CAI W85 18 W85 CAS CAS C 0 1 Y N N -2.987 -12.674 10.439 3.690 -0.219 -0.145 CAS W85 19 W85 CAQ CAQ C 0 1 N N N -2.100 -11.580 10.178 4.776 0.768 0.022 CAQ W85 20 W85 OAC OAC O 0 1 N N N -0.871 -11.701 10.282 4.532 1.956 -0.045 OAC W85 21 W85 OAO OAO O 0 1 N N N -2.683 -10.386 9.813 6.036 0.351 0.249 OAO W85 22 W85 CAA CAA C 0 1 N N N -1.727 -9.285 9.587 7.052 1.377 0.403 CAA W85 23 W85 H1 H1 H 0 1 N N N -3.911 -15.916 14.442 -3.716 -3.767 0.375 H1 W85 24 W85 H2 H2 H 0 1 N N N -6.962 -9.792 14.258 -3.986 3.133 -0.149 H2 W85 25 W85 H4 H4 H 0 1 N N N -8.352 -13.719 12.106 -0.235 0.683 1.140 H4 W85 26 W85 H5 H5 H 0 1 N N N -6.998 -14.869 12.374 -0.779 -1.011 1.089 H5 W85 27 W85 H6 H6 H 0 1 N N N -6.931 -12.413 10.501 -0.565 -1.006 -1.381 H6 W85 28 W85 H7 H7 H 0 1 N N N -7.102 -14.124 9.981 -0.021 0.688 -1.331 H7 W85 29 W85 H8 H8 H 0 1 N N N -4.827 -11.523 10.293 2.161 1.265 -0.441 H8 W85 30 W85 H9 H9 H 0 1 N N N -5.310 -15.675 11.186 0.859 -2.792 -0.571 H9 W85 31 W85 H10 H10 H 0 1 N N N -2.856 -15.997 11.183 3.159 -3.559 -0.157 H10 W85 32 W85 H11 H11 H 0 1 N N N -1.372 -14.076 10.674 4.976 -1.924 0.114 H11 W85 33 W85 H12 H12 H 0 1 N N N -2.275 -8.375 9.301 6.799 2.016 1.249 H12 W85 34 W85 H13 H13 H 0 1 N N N -1.160 -9.096 10.511 8.020 0.907 0.580 H13 W85 35 W85 H14 H14 H 0 1 N N N -1.032 -9.563 8.781 7.102 1.979 -0.504 H14 W85 36 W85 H15 H15 H 0 1 N N N -4.854 -12.925 15.958 -5.191 -0.688 -0.144 H15 W85 37 # 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 W85 CAA OAO SING N N 1 W85 OAO CAQ SING N N 2 W85 CAQ OAC DOUB N N 3 W85 CAQ CAS SING N N 4 W85 CAS CAJ DOUB Y N 5 W85 CAS CAI SING Y N 6 W85 CAJ CAR SING Y N 7 W85 CAI CAG DOUB Y N 8 W85 CAR CAK SING N N 9 W85 CAR CAH DOUB Y N 10 W85 CAK CAL SING N N 11 W85 CAH CAG SING Y N 12 W85 CAL CAU SING N N 13 W85 OAE CAW DOUB N N 14 W85 CAU CAW SING N N 15 W85 CAU CAT DOUB N N 16 W85 CAW NAN SING N N 17 W85 CAT CAP SING N N 18 W85 CAT NAM SING N N 19 W85 OAF CAP DOUB N N 20 W85 NAN CAV SING N N 21 W85 CAP OAB SING N N 22 W85 NAM CAV SING N N 23 W85 CAV OAD DOUB N N 24 W85 OAB H1 SING N N 25 W85 NAN H2 SING N N 26 W85 CAL H4 SING N N 27 W85 CAL H5 SING N N 28 W85 CAK H6 SING N N 29 W85 CAK H7 SING N N 30 W85 CAJ H8 SING N N 31 W85 CAH H9 SING N N 32 W85 CAG H10 SING N N 33 W85 CAI H11 SING N N 34 W85 CAA H12 SING N N 35 W85 CAA H13 SING N N 36 W85 CAA H14 SING N N 37 W85 NAM H15 SING N N 38 # 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 W85 SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(C(=O)OC)c2" W85 InChI InChI 1.03 "InChI=1S/C15H14N2O6/c1-23-14(21)9-4-2-3-8(7-9)5-6-10-11(13(19)20)16-15(22)17-12(10)18/h2-4,7H,5-6H2,1H3,(H,19,20)(H2,16,17,18,22)" W85 InChIKey InChI 1.03 RTLRPYDATNEMNB-UHFFFAOYSA-N W85 SMILES_CANONICAL CACTVS 3.370 "COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1" W85 SMILES CACTVS 3.370 "COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1" W85 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O" W85 SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)c1cccc(c1)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 W85 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" W85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(3-methoxycarbonylphenyl)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 W85 "Create component" 2013-03-18 PDBJ W85 "Initial release" 2014-03-12 RCSB #