data_IDS
# 
_chem_comp.id                                    IDS 
_chem_comp.name                                  "O2-SULFO-GLUCURONIC ACID" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         2SI 
_chem_comp.formula_weight                        274.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDS 
_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        1HPN 
_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 
IDS C1   C1   C 0 1 N N R 3.852 7.326  3.531  0.903  -1.234 -0.163 C1   IDS 1  
IDS C2   C2   C 0 1 N N R 2.564 8.116  3.819  0.687  0.000  0.713  C2   IDS 2  
IDS C3   C3   C 0 1 N N S 1.332 7.273  3.483  0.869  1.258  -0.140 C3   IDS 3  
IDS C4   C4   C 0 1 N N S 1.369 6.816  2.015  -0.050 1.158  -1.362 C4   IDS 4  
IDS C5   C5   C 0 1 N N R 2.813 6.850  1.478  0.220  -0.163 -2.083 C5   IDS 5  
IDS C6   C6   C 0 1 N N N 3.017 6.047  0.198  -0.656 -0.256 -3.305 C6   IDS 6  
IDS O1   O1   O 0 1 N Y N 4.873 8.249  3.285  2.215  -1.193 -0.727 O1   IDS 7  
IDS O2   O2   O 0 1 N N N 2.529 8.427  5.198  -0.634 -0.021 1.256  O2   IDS 8  
IDS O3   O3   O 0 1 N N N 0.162 8.032  3.697  2.228  1.358  -0.570 O3   IDS 9  
IDS O4   O4   O 0 1 N N N 0.902 5.475  1.965  -1.415 1.202  -0.940 O4   IDS 10 
IDS O5   O5   O 0 1 N N N 3.691 6.405  2.491  -0.063 -1.256 -1.211 O5   IDS 11 
IDS O61  O61  O 0 1 N N N 2.181 6.060  -0.676 -1.444 -1.165 -3.415 O61  IDS 12 
IDS O62  O62  O 0 1 N N N 4.017 5.390  0.014  -0.563 0.672  -4.270 O62  IDS 13 
IDS S    S    S 0 1 N N N 2.866 9.785  5.893  -0.487 -0.148 2.766  S    IDS 14 
IDS O1S  O1S  O 0 1 N N N 2.940 9.455  7.289  -1.810 -0.237 3.276  O1S  IDS 15 
IDS O2S  O2S  O 0 1 N N N 4.117 10.243 5.371  0.541  -1.106 2.974  O2S  IDS 16 
IDS O3S  O3S  O 0 1 N N N 1.770 10.658 5.587  0.067  1.171  3.282  O3S  IDS 17 
IDS H1   H1   H 0 1 N N N 4.125 6.715  4.421  0.798  -2.133 0.444  H1   IDS 18 
IDS H2   H2   H 0 1 N N N 2.525 9.063  3.227  1.415  0.002  1.525  H2   IDS 19 
IDS H3   H3   H 0 1 N N N 1.292 6.395  4.171  0.605  2.139  0.444  H3   IDS 20 
IDS H4   H4   H 0 1 N N N 0.760 7.469  1.342  0.149  1.990  -2.038 H4   IDS 21 
IDS H5   H5   H 0 1 N N N 3.118 7.887  1.197  1.267  -0.203 -2.385 H5   IDS 22 
IDS HO1  HO1  H 0 1 N N N 5.668 7.761  3.107  2.311  -1.988 -1.269 HO1  IDS 23 
IDS HO3  HO3  H 0 1 N N N 0.033 8.140  4.624  2.292  2.156  -1.113 HO3  IDS 24 
IDS HO4  HO4  H 0 1 N N N 0.924 5.192  1.058  -1.956 1.129  -1.738 HO4  IDS 25 
IDS HO6  HO6  H 0 1 N N N 4.144 4.889  -0.783 -1.126 0.613  -5.053 HO6  IDS 26 
IDS HOS3 3HOS H 0 0 N N N 1.974 11.483 6.009  0.156  1.081  4.241  HOS3 IDS 27 
# 
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 
IDS C1  C2   SING N N 1  
IDS C1  O1   SING N N 2  
IDS C1  O5   SING N N 3  
IDS C1  H1   SING N N 4  
IDS C2  C3   SING N N 5  
IDS C2  O2   SING N N 6  
IDS C2  H2   SING N N 7  
IDS C3  C4   SING N N 8  
IDS C3  O3   SING N N 9  
IDS C3  H3   SING N N 10 
IDS C4  C5   SING N N 11 
IDS C4  O4   SING N N 12 
IDS C4  H4   SING N N 13 
IDS C5  C6   SING N N 14 
IDS C5  O5   SING N N 15 
IDS C5  H5   SING N N 16 
IDS C6  O61  DOUB N N 17 
IDS C6  O62  SING N N 18 
IDS O1  HO1  SING N N 19 
IDS O2  S    SING N N 20 
IDS O3  HO3  SING N N 21 
IDS O4  HO4  SING N N 22 
IDS O62 HO6  SING N N 23 
IDS S   O1S  DOUB N N 24 
IDS S   O2S  DOUB N N 25 
IDS S   O3S  SING N N 26 
IDS O3S HOS3 SING N N 27 
# 
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 
IDS SMILES           ACDLabs              10.04 O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O                                                                                              
IDS InChI            InChI                1.02b InChI=1/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1/f/h9,12H 
IDS InChIKey         InChI                1.02b COJBCAMFZDFGFK-SHXJWGCWDY                                                                                                       
IDS SMILES_CANONICAL CACTVS               3.341 O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O                                                                      
IDS SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O                                                                             
IDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O                                                                    
IDS SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=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 
IDS "SYSTEMATIC NAME" ACDLabs              10.04 "2-O-sulfo-alpha-L-idopyranuronic acid"                                
IDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid" 
# 
