data_XXG # _chem_comp.id XXG _chem_comp.name "3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-09 _chem_comp.pdbx_modified_date 2021-03-13 _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 206.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XXG _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 3ECK _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 XXG O7 O7 O 0 1 N N N 22.335 40.520 36.260 -3.490 1.035 -0.060 O7 XXG 1 XXG C1 C1 C 0 1 N N N 22.738 41.675 36.658 -2.303 0.779 -0.030 C1 XXG 2 XXG C2 C2 C 0 1 N N N 21.733 42.802 36.926 -1.819 -0.655 0.007 C2 XXG 3 XXG O13 O13 O 0 1 N N N 21.512 43.241 38.273 -2.338 -1.321 -1.145 O13 XXG 4 XXG O8 O8 O 0 1 N N N 20.418 42.541 36.422 -2.387 -1.279 1.160 O8 XXG 5 XXG C3 C3 C 0 1 N N N 22.244 44.101 36.492 -0.325 -0.889 0.044 C3 XXG 6 XXG C6 C6 C 0 1 N N N 24.113 41.969 36.696 -1.341 1.809 -0.033 C6 XXG 7 XXG C5 C5 C 0 1 N N N 24.538 43.304 36.619 -0.020 1.527 0.001 C5 XXG 8 XXG C4 C4 C 0 1 N N N 23.619 44.349 36.537 0.493 0.166 0.042 C4 XXG 9 XXG S9 S9 S 0 1 N N N 24.074 45.877 36.377 2.235 -0.095 0.085 S9 XXG 10 XXG O12 O12 O 0 1 N N N 25.400 45.959 35.779 2.427 -1.498 0.199 O12 XXG 11 XXG O10 O10 O 0 1 N N N 24.122 46.476 37.708 2.784 0.305 -1.277 O10 XXG 12 XXG O11 O11 O 0 1 N N N 22.930 46.700 35.426 2.758 0.839 1.018 O11 XXG 13 XXG HO13 HO13 H 0 0 N N N 21.463 42.487 38.848 -3.304 -1.332 -1.192 HO13 XXG 14 XXG HO8 HO8 H 0 1 N N N 19.806 42.483 37.147 -3.354 -1.288 1.166 HO8 XXG 15 XXG H5 H5 H 0 1 N N N 25.595 43.526 36.623 0.684 2.346 -0.003 H5 XXG 16 XXG HO10 HO10 H 0 0 N N N 24.132 45.789 38.365 3.741 0.199 -1.362 HO10 XXG 17 XXG H3 H3 H 0 1 N N N 21.565 44.863 36.139 0.073 -1.893 0.071 H3 XXG 18 XXG H6 H6 H 0 1 N N N 24.837 41.172 36.784 -1.665 2.839 -0.063 H6 XXG 19 # # 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 XXG O7 C1 DOUB N N 1 XXG C1 C6 SING N N 2 XXG C1 C2 SING N N 3 XXG C2 O13 SING N N 4 XXG O13 HO13 SING N N 5 XXG O8 C2 SING N N 6 XXG O8 HO8 SING N N 7 XXG C3 C2 SING N N 8 XXG C3 C4 DOUB N N 9 XXG C5 C6 DOUB N N 10 XXG C5 H5 SING N N 11 XXG C4 C5 SING N N 12 XXG S9 C4 SING N N 13 XXG S9 O10 SING N N 14 XXG O12 S9 DOUB N N 15 XXG O10 HO10 SING N N 16 XXG O11 S9 DOUB N N 17 XXG C3 H3 SING N N 18 XXG C6 H6 SING N N 19 # # 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 XXG SMILES ACDLabs 10.04 "O=S(=O)(O)C1=CC(O)(O)C(=O)C=C1" XXG SMILES_CANONICAL CACTVS 3.341 "OC1(O)C=C(C=CC1=O)[S](O)(=O)=O" XXG SMILES CACTVS 3.341 "OC1(O)C=C(C=CC1=O)[S](O)(=O)=O" XXG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CC(=O)C(C=C1S(=O)(=O)O)(O)O" XXG SMILES "OpenEye OEToolkits" 1.5.0 "C1=CC(=O)C(C=C1S(=O)(=O)O)(O)O" XXG InChI InChI 1.03 "InChI=1S/C6H6O6S/c7-5-2-1-4(13(10,11)12)3-6(5,8)9/h1-3,8-9H,(H,10,11,12)" XXG InChIKey InChI 1.03 JGCZOYLBGVHOFP-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 XXG "SYSTEMATIC NAME" ACDLabs 10.04 "3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid" XXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,3-dihydroxy-4-oxo-cyclohexa-1,5-diene-1-sulfonic 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 XXG "Create component" 2008-09-09 RCSB XXG "Modify descriptor" 2011-06-04 RCSB XXG "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XXG _pdbx_chem_comp_synonyms.name "1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##