data_DBX # _chem_comp.id DBX _chem_comp.name "2,5-dihydroxybenzenesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 190.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DBX _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 3K1X _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 DBX C1 C1 C 0 1 Y N N 64.631 16.595 83.872 -0.048 0.044 0.021 C1 DBX 1 DBX O1 O1 O 0 1 N N N 64.419 14.664 82.222 2.000 -0.615 1.404 O1 DBX 2 DBX S1 S1 S 0 1 N N N 64.799 15.046 83.594 1.669 -0.351 0.047 S1 DBX 3 DBX C2 C2 C 0 1 Y N N 64.057 17.306 82.871 -0.455 1.370 0.032 C2 DBX 4 DBX O2 O2 O 0 1 N N N 63.856 14.382 84.521 1.841 -1.665 -0.701 O2 DBX 5 DBX C3 C3 C 0 1 Y N N 65.012 17.218 85.060 -0.988 -0.967 -0.015 C3 DBX 6 DBX O3 O3 O 0 1 N N N 66.219 14.638 83.779 2.321 0.642 -0.733 O3 DBX 7 DBX C4 C4 C 0 1 Y N N 64.229 19.331 84.171 -2.747 0.669 -0.020 C4 DBX 8 DBX O4 O4 O 0 1 N N N 63.721 16.592 81.769 0.471 2.365 0.067 O4 DBX 9 DBX C5 C5 C 0 1 Y N N 64.812 18.597 85.205 -2.340 -0.657 -0.036 C5 DBX 10 DBX O5 O5 O 0 1 N N N 65.185 19.244 86.345 -3.266 -1.652 -0.072 O5 DBX 11 DBX C6 C6 C 0 1 Y N N 63.853 18.681 83.002 -1.806 1.680 0.005 C6 DBX 12 DBX HO2 HO2 H 0 1 N N N 63.231 13.869 84.023 2.756 -1.976 -0.746 HO2 DBX 13 DBX H3 H3 H 0 1 N N N 65.456 16.644 85.859 -0.671 -2.000 -0.029 H3 DBX 14 DBX H4 H4 H 0 1 N N N 64.072 20.394 84.278 -3.800 0.911 -0.036 H4 DBX 15 DBX HO4 HO4 H 0 1 N N N 63.999 15.690 81.878 0.759 2.666 -0.806 HO4 DBX 16 DBX HO5 HO5 H 0 1 N N N 64.975 20.167 86.269 -3.551 -1.956 0.800 HO5 DBX 17 DBX H6 H6 H 0 1 N N N 63.403 19.239 82.195 -2.124 2.713 0.014 H6 DBX 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 DBX C2 C1 DOUB Y N 1 DBX S1 C1 SING N N 2 DBX C1 C3 SING Y N 3 DBX O1 S1 DOUB N N 4 DBX S1 O3 DOUB N N 5 DBX S1 O2 SING N N 6 DBX O4 C2 SING N N 7 DBX C2 C6 SING Y N 8 DBX O2 HO2 SING N N 9 DBX C3 C5 DOUB Y N 10 DBX C3 H3 SING N N 11 DBX C6 C4 DOUB Y N 12 DBX C4 C5 SING Y N 13 DBX C4 H4 SING N N 14 DBX O4 HO4 SING N N 15 DBX C5 O5 SING N N 16 DBX O5 HO5 SING N N 17 DBX C6 H6 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 DBX SMILES ACDLabs 11.02 "O=S(=O)(O)c1cc(O)ccc1O" DBX SMILES_CANONICAL CACTVS 3.352 "Oc1ccc(O)c(c1)[S](O)(=O)=O" DBX SMILES CACTVS 3.352 "Oc1ccc(O)c(c1)[S](O)(=O)=O" DBX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1O)S(=O)(=O)O)O" DBX SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1O)S(=O)(=O)O)O" DBX InChI InChI 1.03 "InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)" DBX InChIKey InChI 1.03 IKQCSJBQLWJEPU-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 DBX "SYSTEMATIC NAME" ACDLabs 11.02 "2,5-dihydroxybenzenesulfonic acid" DBX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2,5-dihydroxybenzenesulfonic 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 DBX "Create component" 2009-10-01 PDBJ DBX "Modify aromatic_flag" 2011-06-04 RCSB DBX "Modify descriptor" 2011-06-04 RCSB #