data_LCD # _chem_comp.id LCD _chem_comp.name "{[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-03 _chem_comp.pdbx_modified_date 2014-09-19 _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 356.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LCD _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 3WIL _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 LCD CAB CAB C 0 1 N N N -39.219 -13.131 -5.858 -6.997 1.266 0.183 CAB LCD 1 LCD OAO OAO O 0 1 N N N -37.829 -12.855 -6.181 -6.528 -0.083 0.139 OAO LCD 2 LCD CAV CAV C 0 1 Y N N -37.609 -11.551 -6.564 -5.183 -0.266 0.048 CAV LCD 3 LCD CAK CAK C 0 1 Y N N -37.423 -11.230 -7.924 -4.339 0.826 0.007 CAK LCD 4 LCD CAU CAU C 0 1 Y N N -37.544 -10.513 -5.615 -4.657 -1.557 0.001 CAU LCD 5 LCD OAN OAN O 0 1 N N N -37.694 -10.784 -4.279 -5.490 -2.629 0.047 OAN LCD 6 LCD CAA CAA C 0 1 N N N -36.440 -11.244 -3.705 -4.885 -3.923 -0.005 CAA LCD 7 LCD CAH CAH C 0 1 Y N N -37.312 -9.195 -6.050 -3.285 -1.749 -0.093 CAH LCD 8 LCD CAG CAG C 0 1 Y N N -37.125 -8.889 -7.410 -2.435 -0.666 -0.140 CAG LCD 9 LCD CAS CAS C 0 1 Y N N -37.177 -9.912 -8.360 -2.955 0.633 -0.087 CAS LCD 10 LCD CAF CAF C 0 1 N N N -37.002 -9.699 -9.736 -2.052 1.790 -0.131 CAF LCD 11 LCD CAX CAX C 0 1 N N N -36.918 -8.486 -10.446 -0.708 1.603 -0.096 CAX LCD 12 LCD CAW CAW C 0 1 N N N -36.589 -8.360 -11.812 0.314 2.657 -0.019 CAW LCD 13 LCD OAD OAD O 0 1 N N N -36.321 -9.253 -12.619 0.140 3.863 0.022 OAD LCD 14 LCD OAQ OAQ O 0 1 N N N -37.150 -7.227 -9.940 -0.065 0.412 -0.120 OAQ LCD 15 LCD CAY CAY C 0 1 Y N N -36.960 -6.329 -10.982 1.277 0.564 -0.073 CAY LCD 16 LCD CAL CAL C 0 1 Y N N -37.062 -4.945 -11.030 2.308 -0.368 -0.076 CAL LCD 17 LCD CAZ CAZ C 0 1 Y N N -36.612 -7.021 -12.159 1.596 1.929 -0.003 CAZ LCD 18 LCD CAJ CAJ C 0 1 Y N N -36.378 -6.358 -13.371 2.927 2.342 0.060 CAJ LCD 19 LCD CAI CAI C 0 1 Y N N -36.482 -4.975 -13.402 3.929 1.414 0.060 CAI LCD 20 LCD CAT CAT C 0 1 Y N N -36.824 -4.294 -12.231 3.625 0.057 -0.019 CAT LCD 21 LCD OAP OAP O 0 1 N N N -36.947 -2.968 -12.220 4.627 -0.858 -0.019 OAP LCD 22 LCD CAM CAM C 0 1 N N N -36.945 -2.564 -13.555 5.963 -0.357 0.065 CAM LCD 23 LCD CAR CAR C 0 1 N N N -36.450 -1.148 -13.389 6.934 -1.510 0.052 CAR LCD 24 LCD OAE OAE O 0 1 N N N -35.709 -0.719 -14.318 6.523 -2.645 -0.020 OAE LCD 25 LCD OAC OAC O 0 1 N N N -36.811 -0.525 -12.341 8.254 -1.277 0.122 OAC LCD 26 LCD H1 H1 H 0 1 N N N -39.325 -14.185 -5.561 -8.085 1.270 0.256 H1 LCD 27 LCD H2 H2 H 0 1 N N N -39.538 -12.483 -5.028 -6.573 1.770 1.051 H2 LCD 28 LCD H3 H3 H 0 1 N N N -39.846 -12.934 -6.740 -6.692 1.787 -0.725 H3 LCD 29 LCD H4 H4 H 0 1 N N N -37.471 -12.021 -8.658 -4.745 1.826 0.048 H4 LCD 30 LCD H5 H5 H 0 1 N N N -36.582 -11.455 -2.635 -4.326 -4.025 -0.936 H5 LCD 31 LCD H6 H6 H 0 1 N N N -36.116 -12.160 -4.220 -4.207 -4.042 0.840 H6 LCD 32 LCD H7 H7 H 0 1 N N N -35.674 -10.464 -3.826 -5.659 -4.688 0.039 H7 LCD 33 LCD H8 H8 H 0 1 N N N -37.277 -8.399 -5.321 -2.883 -2.751 -0.129 H8 LCD 34 LCD H9 H9 H 0 1 N N N -36.942 -7.870 -7.718 -1.369 -0.819 -0.212 H9 LCD 35 LCD H10 H10 H 0 1 N N N -36.920 -10.593 -10.336 -2.457 2.789 -0.191 H10 LCD 36 LCD H11 H11 H 0 1 N N N -37.323 -4.384 -10.145 2.082 -1.423 -0.122 H11 LCD 37 LCD H12 H12 H 0 1 N N N -36.122 -6.912 -14.262 3.165 3.395 0.109 H12 LCD 38 LCD H13 H13 H 0 1 N N N -36.301 -4.433 -14.318 4.960 1.733 0.109 H13 LCD 39 LCD H14 H14 H 0 1 N N N -37.953 -2.597 -13.995 6.161 0.293 -0.787 H14 LCD 40 LCD H15 H15 H 0 1 N N N -36.259 -3.169 -14.165 6.082 0.208 0.989 H15 LCD 41 LCD H16 H16 H 0 1 N N N -36.434 0.347 -12.345 8.837 -2.048 0.111 H16 LCD 42 # 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 LCD OAE CAR DOUB N N 1 LCD CAM CAR SING N N 2 LCD CAM OAP SING N N 3 LCD CAI CAJ DOUB Y N 4 LCD CAI CAT SING Y N 5 LCD CAR OAC SING N N 6 LCD CAJ CAZ SING Y N 7 LCD OAD CAW DOUB N N 8 LCD CAT OAP SING N N 9 LCD CAT CAL DOUB Y N 10 LCD CAZ CAW SING N N 11 LCD CAZ CAY DOUB Y N 12 LCD CAW CAX SING N N 13 LCD CAL CAY SING Y N 14 LCD CAY OAQ SING N N 15 LCD CAX OAQ SING N N 16 LCD CAX CAF DOUB N Z 17 LCD CAF CAS SING N N 18 LCD CAS CAK DOUB Y N 19 LCD CAS CAG SING Y N 20 LCD CAK CAV SING Y N 21 LCD CAG CAH DOUB Y N 22 LCD CAV OAO SING N N 23 LCD CAV CAU DOUB Y N 24 LCD OAO CAB SING N N 25 LCD CAH CAU SING Y N 26 LCD CAU OAN SING N N 27 LCD OAN CAA SING N N 28 LCD CAB H1 SING N N 29 LCD CAB H2 SING N N 30 LCD CAB H3 SING N N 31 LCD CAK H4 SING N N 32 LCD CAA H5 SING N N 33 LCD CAA H6 SING N N 34 LCD CAA H7 SING N N 35 LCD CAH H8 SING N N 36 LCD CAG H9 SING N N 37 LCD CAF H10 SING N N 38 LCD CAL H11 SING N N 39 LCD CAJ H12 SING N N 40 LCD CAI H13 SING N N 41 LCD CAM H14 SING N N 42 LCD CAM H15 SING N N 43 LCD OAC H16 SING N N 44 # 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 LCD SMILES ACDLabs 12.01 "O=C(O)COc3ccc1c(O/C(C1=O)=C\c2ccc(OC)c(OC)c2)c3" LCD InChI InChI 1.03 "InChI=1S/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8-" LCD InChIKey InChI 1.03 OYUZJJUVKBNAII-IUXPMGMMSA-N LCD SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)/C=C/2Oc3cc(OCC(O)=O)ccc3C/2=O" LCD SMILES CACTVS 3.385 "COc1ccc(cc1OC)C=C2Oc3cc(OCC(O)=O)ccc3C2=O" LCD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)/C=C\2/C(=O)c3ccc(cc3O2)OCC(=O)O" LCD SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCC(=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 LCD "SYSTEMATIC NAME" ACDLabs 12.01 "{[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid" LCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxidanylidene-1-benzofuran-6-yl]oxy]ethanoic 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 LCD "Create component" 2013-10-03 PDBJ LCD "Initial release" 2014-09-24 RCSB #