data_GDE # _chem_comp.id GDE _chem_comp.name "3,4,5-trihydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Gallate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 170.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GDE _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 3VJV _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 GDE OAA OAA O 0 1 N N N 49.316 -48.939 -3.783 3.219 1.065 0.025 OAA GDE 1 GDE OAB OAB O 0 1 N N N 50.170 -47.151 -2.792 3.094 -1.151 -0.009 OAB GDE 2 GDE OAC OAC O 0 1 N N N 45.698 -46.930 -6.807 -1.785 -2.354 -0.049 OAC GDE 3 GDE OAD OAD O 0 1 N N N 48.419 -43.286 -5.373 -1.660 2.410 0.025 OAD GDE 4 GDE OAE OAE O 0 1 N N N 46.253 -44.244 -6.954 -3.094 0.064 -0.017 OAE GDE 5 GDE CAF CAF C 0 1 Y N N 47.472 -47.265 -5.250 0.309 -1.235 -0.023 CAF GDE 6 GDE CAG CAG C 0 1 Y N N 48.807 -45.420 -4.540 0.372 1.183 0.014 CAG GDE 7 GDE CAH CAH C 0 1 N N N 49.370 -47.678 -3.614 2.515 -0.084 0.004 CAH GDE 8 GDE CAI CAI C 0 1 Y N N 46.725 -46.424 -6.071 -1.073 -1.196 -0.028 CAI GDE 9 GDE CAJ CAJ C 0 1 Y N N 48.071 -44.585 -5.363 -1.009 1.216 0.009 CAJ GDE 10 GDE CAK CAK C 0 1 Y N N 48.519 -46.773 -4.478 1.040 -0.045 -0.002 CAK GDE 11 GDE CAL CAL C 0 1 Y N N 47.012 -45.065 -6.134 -1.736 0.029 -0.012 CAL GDE 12 GDE HOAA HOAA H 0 0 N N N 49.947 -49.363 -3.213 4.183 0.989 0.028 HOAA GDE 13 GDE HOAC HOAC H 0 0 N N N 45.294 -46.232 -7.309 -1.995 -2.703 0.828 HOAC GDE 14 GDE HOAD HOAD H 0 0 N N N 47.851 -42.810 -5.968 -1.844 2.770 -0.854 HOAD GDE 15 GDE HOAE HOAE H 0 0 N N N 46.569 -43.351 -6.888 -3.491 0.061 0.864 HOAE GDE 16 GDE HAF HAF H 0 1 N N N 47.234 -48.318 -5.212 0.822 -2.185 -0.031 HAF GDE 17 GDE HAG HAG H 0 1 N N N 49.610 -45.014 -3.943 0.935 2.104 0.030 HAG GDE 18 # # 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 GDE OAA CAH SING N N 1 GDE OAB CAH DOUB N N 2 GDE OAC CAI SING N N 3 GDE OAD CAJ SING N N 4 GDE OAE CAL SING N N 5 GDE CAF CAI DOUB Y N 6 GDE CAF CAK SING Y N 7 GDE CAG CAJ SING Y N 8 GDE CAG CAK DOUB Y N 9 GDE CAH CAK SING N N 10 GDE CAI CAL SING Y N 11 GDE CAJ CAL DOUB Y N 12 GDE OAA HOAA SING N N 13 GDE OAC HOAC SING N N 14 GDE OAD HOAD SING N N 15 GDE OAE HOAE SING N N 16 GDE CAF HAF SING N N 17 GDE CAG HAG SING N N 18 # # 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 GDE SMILES ACDLabs 12.01 "O=C(O)c1cc(O)c(O)c(O)c1" GDE InChI InChI 1.03 "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)" GDE InChIKey InChI 1.03 LNTHITQWFMADLM-UHFFFAOYSA-N GDE SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1cc(O)c(O)c(O)c1" GDE SMILES CACTVS 3.370 "OC(=O)c1cc(O)c(O)c(O)c1" GDE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1c(cc(c(c1O)O)O)C(=O)O" GDE SMILES "OpenEye OEToolkits" 1.7.2 "c1c(cc(c(c1O)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 GDE "SYSTEMATIC NAME" ACDLabs 12.01 "3,4,5-trihydroxybenzoic acid" GDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3,4,5-tris(oxidanyl)benzoic 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 GDE "Create component" 2011-11-08 PDBJ GDE "Initial release" 2013-05-22 RCSB GDE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GDE _pdbx_chem_comp_synonyms.name Gallate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##