data_DBH # _chem_comp.id DBH _chem_comp.name "2,3-DIHYDROXY-BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-03-20 _chem_comp.pdbx_modified_date 2023-11-03 _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 154.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DBH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 DBH O17 O17 O 0 1 N Y N Y N Y 52.991 107.635 34.099 -0.772 0.014 2.961 O17 DBH 1 DBH C21 C21 C 0 1 N N N Y N Y 52.280 106.499 33.931 0.130 -0.004 1.960 C21 DBH 2 DBH O9 O9 O 0 1 N N N Y N Y 51.039 106.499 33.873 1.318 -0.019 2.214 O9 DBH 3 DBH C18 C18 C 0 1 Y N N N N N 53.109 105.261 33.795 -0.323 -0.005 0.558 C18 DBH 4 DBH C15 C15 C 0 1 Y N N N N N 52.665 104.192 32.948 -1.690 0.011 0.262 C15 DBH 5 DBH C12 C12 C 0 1 Y N N N N N 53.386 103.060 32.784 -2.110 0.010 -1.049 C12 DBH 6 DBH C3 C3 C 0 1 Y N N N N N 54.318 105.091 34.436 0.611 -0.018 -0.484 C3 DBH 7 DBH O3 O3 O 0 1 N N N N N N 54.887 105.966 35.250 1.940 -0.035 -0.208 O3 DBH 8 DBH C6 C6 C 0 1 Y N N N N N 55.063 103.913 34.262 0.170 -0.025 -1.804 C6 DBH 9 DBH C9 C9 C 0 1 Y N N N N N 54.599 102.894 33.431 -1.185 -0.008 -2.080 C9 DBH 10 DBH O6 O6 O 0 1 N N N N N N 56.220 103.889 34.947 1.072 -0.044 -2.822 O6 DBH 11 DBH HO17 HO17 H 0 0 N Y N Y N Y 53.940 107.635 34.143 -0.474 0.015 3.881 HO17 DBH 12 DBH HC15 HC15 H 0 0 N N N N N N 51.715 104.243 32.391 -2.416 0.025 1.061 HC15 DBH 13 DBH HC12 HC12 H 0 0 N N N N N N 52.985 102.273 32.123 -3.166 0.024 -1.274 HC12 DBH 14 DBH HO3 HO3 H 0 1 N N N N N N 55.720 105.849 35.692 2.227 0.886 -0.161 HO3 DBH 15 DBH HC9 HC9 H 0 1 N N N N N N 55.183 101.970 33.288 -1.524 -0.009 -3.106 HC9 DBH 16 DBH HO6 HO6 H 0 1 N N N N N N 56.724 103.092 34.829 1.270 0.877 -3.036 HO6 DBH 17 # 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 DBH O17 C21 SING N N 1 DBH O17 HO17 SING N N 2 DBH C21 O9 DOUB N N 3 DBH C21 C18 SING N N 4 DBH C18 C15 DOUB Y N 5 DBH C18 C3 SING Y N 6 DBH C15 C12 SING Y N 7 DBH C15 HC15 SING N N 8 DBH C12 C9 DOUB Y N 9 DBH C12 HC12 SING N N 10 DBH C3 O3 SING N N 11 DBH C3 C6 DOUB Y N 12 DBH O3 HO3 SING N N 13 DBH C6 C9 SING Y N 14 DBH C6 O6 SING N N 15 DBH C9 HC9 SING N N 16 DBH O6 HO6 SING N N 17 # 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 DBH SMILES ACDLabs 10.04 "O=C(O)c1cccc(O)c1O" DBH SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cccc(O)c1O" DBH SMILES CACTVS 3.341 "OC(=O)c1cccc(O)c1O" DBH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)O)C(=O)O" DBH SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)O)C(=O)O" DBH InChI InChI 1.03 "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" DBH InChIKey InChI 1.03 GLDQAMYCGOIJDV-UHFFFAOYSA-N # 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 DBH "SYSTEMATIC NAME" ACDLabs 10.04 "2,3-dihydroxybenzoic acid" DBH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,3-dihydroxybenzoic 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 DBH "Create component" 2002-03-20 RCSB DBH "Modify descriptor" 2011-06-04 RCSB DBH "Modify backbone" 2023-11-03 PDBE #