data_4SX # _chem_comp.id 4SX _chem_comp.name "3,4-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 2015-04-07 _chem_comp.pdbx_modified_date 2015-08-21 _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 4SX _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 4Z6R _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 4SX O11 O1 O 0 1 N N N 3.892 40.717 35.947 -2.291 -1.333 -0.672 O11 4SX 1 4SX S9 S1 S 0 1 N N N 5.008 39.897 36.826 -2.064 -0.057 -0.089 S9 4SX 2 4SX O12 O2 O 0 1 N N N 6.407 39.996 36.269 -2.606 1.146 -0.616 O12 4SX 3 4SX O10 O3 O 0 1 N N N 5.035 40.368 38.228 -2.545 -0.150 1.352 O10 4SX 4 4SX C4 C1 C 0 1 Y N N 4.577 38.239 36.954 -0.316 0.164 -0.042 C4 4SX 5 4SX C3 C2 C 0 1 Y N N 3.194 37.942 36.954 0.519 -0.938 -0.050 C3 4SX 6 4SX C5 C3 C 0 1 Y N N 5.562 37.236 36.958 0.217 1.439 -0.002 C5 4SX 7 4SX C6 C4 C 0 1 Y N N 5.161 35.891 36.873 1.587 1.617 0.035 C6 4SX 8 4SX C1 C5 C 0 1 Y N N 3.821 35.573 36.690 2.430 0.517 0.032 C1 4SX 9 4SX O7 O4 O 0 1 N N N 3.413 34.258 36.509 3.778 0.691 0.068 O7 4SX 10 4SX C2 C6 C 0 1 Y N N 2.837 36.617 36.723 1.893 -0.766 -0.013 C2 4SX 11 4SX O8 O5 O 0 1 N N N 1.556 36.340 36.449 2.716 -1.849 -0.016 O8 4SX 12 4SX H1 H1 H 0 1 N N N 2.451 38.707 37.125 0.100 -1.933 -0.085 H1 4SX 13 4SX H2 H2 H 0 1 N N N 6.609 37.494 37.025 -0.438 2.297 -0.000 H2 4SX 14 4SX H3 H3 H 0 1 N N N 5.896 35.104 36.950 2.001 2.615 0.065 H3 4SX 15 4SX H4 H4 H 0 1 N N N 4.173 33.687 36.510 4.189 0.764 -0.804 H4 4SX 16 4SX H5 H5 H 0 1 N N N 1.039 37.134 36.514 2.929 -2.183 0.867 H5 4SX 17 4SX H6 H6 H 0 1 N N N 5.920 40.624 38.459 -3.500 -0.274 1.440 H6 4SX 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 4SX O11 S9 DOUB N N 1 4SX O12 S9 DOUB N N 2 4SX O8 C2 SING N N 3 4SX O7 C1 SING N N 4 4SX C1 C2 DOUB Y N 5 4SX C1 C6 SING Y N 6 4SX C2 C3 SING Y N 7 4SX S9 C4 SING N N 8 4SX S9 O10 SING N N 9 4SX C6 C5 DOUB Y N 10 4SX C4 C3 DOUB Y N 11 4SX C4 C5 SING Y N 12 4SX C3 H1 SING N N 13 4SX C5 H2 SING N N 14 4SX C6 H3 SING N N 15 4SX O7 H4 SING N N 16 4SX O8 H5 SING N N 17 4SX O10 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 4SX SMILES ACDLabs 12.01 "O=S(c1cc(c(cc1)O)O)(O)=O" 4SX InChI InChI 1.03 "InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)" 4SX InChIKey InChI 1.03 LTPDITOEDOAWRU-UHFFFAOYSA-N 4SX SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1O)[S](O)(=O)=O" 4SX SMILES CACTVS 3.385 "Oc1ccc(cc1O)[S](O)(=O)=O" 4SX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1S(=O)(=O)O)O)O" 4SX SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1S(=O)(=O)O)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 4SX "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-dihydroxybenzenesulfonic acid" 4SX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3,4-bis(oxidanyl)benzenesulfonic 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 4SX "Create component" 2015-04-07 RCSB 4SX "Initial release" 2015-08-26 RCSB #