data_88R # _chem_comp.id 88R _chem_comp.name "2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-16 _chem_comp.pdbx_modified_date 2014-09-05 _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 254.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88R _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 4AJI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 88R C1 C1 C 0 1 N N N 14.277 -5.943 57.978 -4.505 2.021 -0.043 C1 88R 1 88R O2 O2 O 0 1 N N N 15.533 -6.591 58.246 -4.066 0.677 0.159 O2 88R 2 88R C3 C3 C 0 1 Y N N 16.039 -7.428 57.290 -2.768 0.400 -0.138 C3 88R 3 88R C4 C4 C 0 1 Y N N 15.272 -8.310 56.525 -1.936 1.401 -0.613 C4 88R 4 88R C5 C5 C 0 1 Y N N 15.898 -9.093 55.566 -0.617 1.118 -0.914 C5 88R 5 88R C6 C6 C 0 1 Y N N 17.269 -8.984 55.347 -0.124 -0.162 -0.743 C6 88R 6 88R C7 C7 C 0 1 Y N N 18.024 -8.128 56.133 -0.949 -1.166 -0.269 C7 88R 7 88R C8 C8 C 0 1 Y N N 17.428 -7.345 57.090 -2.271 -0.887 0.040 C8 88R 8 88R O9 O9 O 0 1 N N N 18.096 -6.444 57.886 -3.082 -1.872 0.512 O9 88R 9 88R C10 C10 C 0 1 N N N 19.418 -6.051 57.495 -2.504 -3.169 0.670 C10 88R 10 88R C11 C11 C 0 1 N N N 17.957 -9.832 54.349 1.314 -0.465 -1.073 C11 88R 11 88R C12 C12 C 0 1 N N N 18.946 -10.810 54.983 2.177 -0.266 0.175 C12 88R 12 88R C13 C13 C 0 1 N N N 18.218 -11.884 55.715 3.589 -0.707 -0.115 C13 88R 13 88R O14 O14 O 0 1 N N N 17.110 -12.254 55.343 3.875 -1.137 -1.208 O14 88R 14 88R O15 O15 O 0 1 N N N 18.877 -12.357 56.775 4.528 -0.622 0.840 O15 88R 15 88R C16 C16 C 0 1 N N N 19.915 -11.376 53.977 2.175 1.191 0.559 C16 88R 16 88R O17 O17 O 0 1 N N N 19.804 -12.498 53.540 2.560 2.024 -0.227 O17 88R 17 88R O18 O18 O 0 1 N N N 20.895 -10.529 53.636 1.745 1.564 1.775 O18 88R 18 88R H11C H11C H 0 0 N N N 14.002 -5.307 58.832 -5.557 2.105 0.231 H11C 88R 19 88R H12C H12C H 0 0 N N N 14.370 -5.323 57.074 -3.913 2.694 0.577 H12C 88R 20 88R H13C H13C H 0 0 N N N 13.498 -6.704 57.822 -4.381 2.290 -1.092 H13C 88R 21 88R H4 H4 H 0 1 N N N 14.205 -8.381 56.678 -2.318 2.402 -0.748 H4 88R 22 88R H5 H5 H 0 1 N N N 15.317 -9.793 54.984 0.031 1.899 -1.285 H5 88R 23 88R H7 H7 H 0 1 N N N 19.093 -8.076 55.991 -0.562 -2.165 -0.136 H7 88R 24 88R H111 H111 H 0 0 N N N 17.200 -10.407 53.795 1.400 -1.498 -1.413 H111 88R 25 88R H112 H112 H 0 0 N N N 18.505 -9.181 53.652 1.655 0.206 -1.862 H112 88R 26 88R H101 H101 H 0 0 N N N 19.818 -5.332 58.225 -3.257 -3.859 1.052 H101 88R 27 88R H102 H102 H 0 0 N N N 20.068 -6.937 57.459 -2.142 -3.525 -0.295 H102 88R 28 88R H103 H103 H 0 0 N N N 19.382 -5.582 56.501 -1.673 -3.113 1.372 H103 88R 29 88R H12 H12 H 0 1 N N N 19.533 -10.244 55.721 1.773 -0.859 0.995 H12 88R 30 88R H15 H15 H 0 1 N N N 18.355 -13.027 57.200 5.419 -0.917 0.607 H15 88R 31 88R H18 H18 H 0 1 N N N 21.473 -10.948 53.009 1.762 2.510 1.976 H18 88R 32 # 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 88R C1 O2 SING N N 1 88R O2 C3 SING N N 2 88R C3 C4 SING Y N 3 88R C3 C8 DOUB Y N 4 88R C4 C5 DOUB Y N 5 88R C5 C6 SING Y N 6 88R C6 C7 DOUB Y N 7 88R C6 C11 SING N N 8 88R C7 C8 SING Y N 9 88R C8 O9 SING N N 10 88R O9 C10 SING N N 11 88R C11 C12 SING N N 12 88R C12 C13 SING N N 13 88R C12 C16 SING N N 14 88R C13 O14 DOUB N N 15 88R C13 O15 SING N N 16 88R C16 O17 DOUB N N 17 88R C16 O18 SING N N 18 88R C1 H11C SING N N 19 88R C1 H12C SING N N 20 88R C1 H13C SING N N 21 88R C4 H4 SING N N 22 88R C5 H5 SING N N 23 88R C7 H7 SING N N 24 88R C11 H111 SING N N 25 88R C11 H112 SING N N 26 88R C10 H101 SING N N 27 88R C10 H102 SING N N 28 88R C10 H103 SING N N 29 88R C12 H12 SING N N 30 88R O15 H15 SING N N 31 88R O18 H18 SING N N 32 # 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 88R SMILES ACDLabs 12.01 "O=C(O)C(C(=O)O)Cc1cc(OC)c(OC)cc1" 88R InChI InChI 1.03 "InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)" 88R InChIKey InChI 1.03 NQKOQSKMBSAXTD-UHFFFAOYSA-N 88R SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(C(O)=O)C(O)=O)cc1OC" 88R SMILES CACTVS 3.385 "COc1ccc(CC(C(O)=O)C(O)=O)cc1OC" 88R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)CC(C(=O)O)C(=O)O" 88R SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)CC(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 88R "SYSTEMATIC NAME" ACDLabs 12.01 "(3,4-dimethoxybenzyl)propanedioic acid" 88R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(3,4-dimethoxyphenyl)methyl]propanedioic 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 88R "Create component" 2012-02-16 EBI 88R "Modify descriptor" 2014-09-05 RCSB #