data_IDX
# 
_chem_comp.id                                    IDX 
_chem_comp.name                                  "2-O-sulfo-alpha-L-gulopyranuronic acid" 
_chem_comp.type                                  L-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                     2008-06-13 
_chem_comp.pdbx_modified_date                    2009-02-17
_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                        274.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDX 
_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        1QQP 
_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 
IDX C1   C1   C 0 1 N N R 37.611 28.382 143.755 -0.007 0.705  0.907  C1   IDX 1  
IDX C2   C2   C 0 1 N N S 37.601 27.210 142.785 0.590  -0.224 -0.153 C2   IDX 2  
IDX C3   C3   C 0 1 N N S 37.194 27.721 141.404 -0.322 -1.443 -0.324 C3   IDX 3  
IDX C4   C4   C 0 1 N N S 35.992 28.652 141.536 -1.729 -0.966 -0.695 C4   IDX 4  
IDX C5   C5   C 0 1 N N R 35.352 28.445 142.902 -2.237 -0.008 0.386  C5   IDX 5  
IDX C6   C6   C 0 1 N N N 34.139 29.361 143.010 -3.597 0.512  -0.002 C6   IDX 6  
IDX O2   O2   O 0 1 N N N 36.664 26.219 143.234 1.888  -0.653 0.264  O2   IDX 7  
IDX O3   O3   O 0 1 N N N 36.895 26.642 140.543 -0.374 -2.177 0.901  O3   IDX 8  
IDX O5   O5   O 0 1 N N N 36.273 28.863 143.919 -1.327 1.087  0.515  O5   IDX 9  
IDX O61  O61  O 0 1 N N N 34.108 30.207 143.932 -4.639 -0.331 -0.084 O61  IDX 10 
IDX O62  O62  O 0 1 N N N 33.221 29.249 142.166 -3.750 1.686  -0.240 O62  IDX 11 
IDX S    S    S 0 1 N N N 36.796 25.473 144.847 3.027  0.187  -0.295 S    IDX 12 
IDX O1S  O1S  O 0 1 N N N 35.460 25.433 145.493 2.670  0.508  -1.632 O1S  IDX 13 
IDX O2S  O2S  O 0 1 N N N 37.723 26.262 145.692 3.037  1.501  0.474  O2S  IDX 14 
IDX O3S  O3S  O 0 1 N N N 37.314 24.090 144.710 4.229  -0.488 0.049  O3S  IDX 15 
IDX O9   O9   O 0 1 N Y N 38.125 27.954 145.019 -0.061 0.024  2.162  O9   IDX 16 
IDX H1   H1   H 0 1 N N N 38.249 29.186 143.359 0.615  1.595  1.002  H1   IDX 17 
IDX H2   H2   H 0 1 N N N 38.601 26.755 142.734 0.669  0.308  -1.101 H2   IDX 18 
IDX H3   H3   H 0 1 N N N 38.034 28.281 140.967 0.068  -2.082 -1.117 H3   IDX 19 
IDX O10  O10  O 0 1 N Y N 36.421 30.010 141.408 -1.688 -0.289 -1.953 O10  IDX 20 
IDX H4   H4   H 0 1 N N N 35.260 28.429 140.745 -2.398 -1.824 -0.765 H4   IDX 21 
IDX H5   H5   H 0 1 N N N 35.078 27.387 143.023 -2.307 -0.537 1.336  H5   IDX 22 
IDX HO3  HO3  H 0 1 N N N 36.828 26.958 139.650 -0.934 -2.964 0.865  HO3  IDX 23 
IDX HO61 HO61 H 0 0 N N N 33.307 30.713 143.871 -5.492 0.049  -0.336 HO61 IDX 24 
IDX HO2S HO2S H 0 0 N N N 38.525 26.431 145.211 3.730  2.114  0.195  HO2S IDX 25 
IDX H9   H9   H 0 1 N Y N 39.069 27.859 144.962 -0.430 0.555  2.882  H9   IDX 26 
IDX H10  H10  H 0 1 N Y N 36.516 30.395 142.271 -2.546 0.041  -2.250 H10  IDX 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 
IDX C1  O5   SING N N 1  
IDX C1  O9   SING N N 2  
IDX C1  H1   SING N N 3  
IDX C2  C1   SING N N 4  
IDX C2  O2   SING N N 5  
IDX C2  H2   SING N N 6  
IDX C3  C2   SING N N 7  
IDX C3  C4   SING N N 8  
IDX C3  H3   SING N N 9  
IDX C4  C5   SING N N 10 
IDX C4  O10  SING N N 11 
IDX C4  H4   SING N N 12 
IDX C5  C6   SING N N 13 
IDX C5  O5   SING N N 14 
IDX C5  H5   SING N N 15 
IDX C6  O61  SING N N 16 
IDX O2  S    SING N N 17 
IDX O3  C3   SING N N 18 
IDX O3  HO3  SING N N 19 
IDX O61 HO61 SING N N 20 
IDX O62 C6   DOUB N N 21 
IDX S   O1S  DOUB N N 22 
IDX S   O2S  SING N N 23 
IDX O2S HO2S SING N N 24 
IDX O3S S    DOUB N N 25 
IDX O9  H9   SING N N 26 
IDX O10 H10  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 
IDX SMILES           ACDLabs              10.04 O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O                                                                                              
IDX 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 
IDX InChIKey         InChI                1.02b COJBCAMFZDFGFK-AGWVUHBKDA                                                                                                       
IDX 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                                                                     
IDX SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O                                                                             
IDX 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                                                                     
IDX 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 
IDX "SYSTEMATIC NAME" ACDLabs              10.04 "2-O-sulfo-alpha-L-gulopyranuronic acid"                               
IDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S,6R)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid" 
# 
