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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C6H6O6S/c7-5-2-1-4(13(10,11)12)3-6(5,8)9/h1-3,8-9H,(H,10,11,12)/f/h10H 
XXG InChIKey         InChI                1.02b JGCZOYLBGVHOFP-KZFATGLACR                                                      
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                                                 
# 
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" 
# 
