data_H5A # _chem_comp.id H5A _chem_comp.name "3,4,5-trimethoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 212.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H5A _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 5QGL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 H5A C4 C1 C 0 1 Y N N 34.210 -44.811 77.649 -1.404 0.083 -0.007 C4 H5A 1 H5A C5 C2 C 0 1 Y N N 35.387 -45.125 76.977 -0.647 1.257 0.042 C5 H5A 2 H5A C6 C3 C 0 1 Y N N 35.349 -45.447 75.645 0.729 1.187 0.142 C6 H5A 3 H5A C7 C4 C 0 1 Y N N 34.131 -45.415 74.963 1.363 -0.052 0.193 C7 H5A 4 H5A C8 C5 C 0 1 N N N 33.024 -46.655 73.330 3.459 -0.159 -0.923 C8 H5A 5 H5A C10 C6 C 0 1 N N N 34.269 -44.464 79.098 -2.873 0.154 -0.114 C10 H5A 6 H5A C1 C7 C 0 1 N N N 30.608 -44.698 75.476 0.402 -3.593 0.140 C1 H5A 7 H5A O1 O1 O 0 1 N N N 31.821 -45.143 74.877 1.234 -2.432 0.195 O1 H5A 8 H5A C2 C8 C 0 1 Y N N 32.953 -45.102 75.642 0.612 -1.224 0.145 C2 H5A 9 H5A C3 C9 C 0 1 Y N N 32.991 -44.794 76.979 -0.765 -1.160 0.039 C3 H5A 10 H5A O2 O2 O 0 1 N N N 34.070 -45.737 73.631 2.716 -0.118 0.297 O2 H5A 11 H5A O3 O3 O 0 1 N N N 36.448 -45.723 74.879 1.466 2.329 0.190 O3 H5A 12 H5A C9 C10 C 0 1 N N N 37.128 -46.958 75.076 0.751 3.565 0.132 C9 H5A 13 H5A O4 O4 O 0 1 N N N 35.352 -44.065 79.547 -3.427 1.235 -0.160 O4 H5A 14 H5A O5 O5 O 0 1 N N N 33.235 -44.583 79.767 -3.601 -0.979 -0.162 O5 H5A 15 H5A H1 H1 H 0 1 N N N 36.330 -45.115 77.504 -1.138 2.218 0.001 H1 H5A 16 H5A H2 H2 H 0 1 N N N 33.026 -46.873 72.252 3.166 -1.037 -1.498 H2 H5A 17 H5A H3 H3 H 0 1 N N N 33.181 -47.587 73.893 3.253 0.741 -1.504 H3 H5A 18 H5A H4 H4 H 0 1 N N N 32.057 -46.214 73.613 4.524 -0.210 -0.698 H4 H5A 19 H5A H5 H5 H 0 1 N N N 29.786 -44.786 74.750 -0.289 -3.584 0.983 H5 H5A 20 H5A H6 H6 H 0 1 N N N 30.386 -45.317 76.358 -0.161 -3.592 -0.793 H6 H5A 21 H5A H7 H7 H 0 1 N N N 30.715 -43.647 75.783 1.023 -4.487 0.189 H7 H5A 22 H5A H8 H8 H 0 1 N N N 32.083 -44.541 77.506 -1.347 -2.069 0.001 H8 H5A 23 H5A H9 H9 H 0 1 N N N 37.982 -47.021 74.385 1.456 4.395 0.179 H9 H5A 24 H5A H10 H10 H 0 1 N N N 37.490 -47.016 76.113 0.190 3.617 -0.801 H10 H5A 25 H5A H11 H11 H 0 1 N N N 36.437 -47.792 74.882 0.062 3.626 0.974 H11 H5A 26 H5A H12 H12 H 0 1 N N N 33.406 -44.323 80.664 -4.560 -0.882 -0.231 H12 H5A 27 # 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 H5A C8 O2 SING N N 1 H5A O2 C7 SING N N 2 H5A O1 C1 SING N N 3 H5A O1 C2 SING N N 4 H5A O3 C9 SING N N 5 H5A O3 C6 SING N N 6 H5A C7 C2 DOUB Y N 7 H5A C7 C6 SING Y N 8 H5A C2 C3 SING Y N 9 H5A C6 C5 DOUB Y N 10 H5A C5 C4 SING Y N 11 H5A C3 C4 DOUB Y N 12 H5A C4 C10 SING N N 13 H5A C10 O4 DOUB N N 14 H5A C10 O5 SING N N 15 H5A C5 H1 SING N N 16 H5A C8 H2 SING N N 17 H5A C8 H3 SING N N 18 H5A C8 H4 SING N N 19 H5A C1 H5 SING N N 20 H5A C1 H6 SING N N 21 H5A C1 H7 SING N N 22 H5A C3 H8 SING N N 23 H5A C9 H9 SING N N 24 H5A C9 H10 SING N N 25 H5A C9 H11 SING N N 26 H5A O5 H12 SING N N 27 # 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 H5A SMILES ACDLabs 12.01 "c1(C(=O)O)cc(c(c(OC)c1)OC)OC" H5A InChI InChI 1.03 "InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)" H5A InChIKey InChI 1.03 SJSOFNCYXJUNBT-UHFFFAOYSA-N H5A SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(O)=O" H5A SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(O)=O" H5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)C(=O)O" H5A SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)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 H5A "SYSTEMATIC NAME" ACDLabs 12.01 "3,4,5-trimethoxybenzoic acid" H5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,4,5-trimethoxybenzoic 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 H5A "Create component" 2018-06-11 RCSB H5A "Initial release" 2018-10-10 RCSB #