data_IDU
# 
_chem_comp.id                                    IDU 
_chem_comp.name                                  "2-O-sulfo-beta-L-altropyranuronic 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                         None 
_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                         ? 
_chem_comp.formula_weight                        274.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDU 
_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        1FQ9 
_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 
IDU O1  O1  O 0 1 N Y N 75.248 20.746 97.229 2.622  -1.811 0.863  O1  IDU 1  
IDU C1  C1  C 0 1 N N S 72.279 18.240 96.784 -0.058 0.415  -1.440 C1  IDU 2  
IDU C2  C2  C 0 1 N N R 72.830 19.354 95.858 -0.665 -0.679 -0.558 C2  IDU 3  
IDU C3  C3  C 0 1 N N S 74.332 19.161 95.582 0.433  -1.669 -0.159 C3  IDU 4  
IDU C4  C4  C 0 1 N N R 75.112 19.348 96.886 1.559  -0.909 0.550  C4  IDU 5  
IDU C5  C5  C 0 1 N N R 74.397 18.609 98.041 2.079  0.194  -0.375 C5  IDU 6  
IDU C6  C6  C 0 1 N N N 75.279 17.508 98.595 3.146  0.985  0.337  C6  IDU 7  
IDU O2  O2  O 0 1 N N N 72.130 19.379 94.635 -1.226 -0.089 0.616  O2  IDU 8  
IDU O3  O3  O 0 1 N N N 74.772 20.060 94.623 0.950  -2.307 -1.328 O3  IDU 9  
IDU O5  O5  O 0 1 N N N 72.976 18.382 98.036 1.002  1.062  -0.733 O5  IDU 10 
IDU O61 O61 O 0 1 N N N 75.561 16.537 97.871 2.961  2.150  0.599  O61 IDU 11 
IDU O62 O62 O 0 1 N N N 75.791 17.722 99.714 4.302  0.395  0.681  O62 IDU 12 
IDU S   S   S 0 1 N N N 71.964 20.971 93.893 -2.716 0.203  0.511  S   IDU 13 
IDU O1S O1S O 0 1 N N N 72.890 21.048 92.810 -3.059 0.958  1.665  O1S IDU 14 
IDU O2S O2S O 0 1 N N N 72.260 21.983 94.867 -2.942 0.662  -0.815 O2S IDU 15 
IDU O3S O3S O 0 1 N N N 70.607 21.050 93.419 -3.445 -1.127 0.635  O3S IDU 16 
IDU O4  O4  O 0 1 N Y N 72.525 16.961 96.152 -1.065 1.374  -1.771 O4  IDU 17 
IDU HO1 HO1 H 0 1 N Y N 75.278 20.839 98.174 3.370  -1.396 1.314  HO1 IDU 18 
IDU H1  H1  H 0 1 N N N 71.196 18.311 96.961 0.334  -0.031 -2.354 H1  IDU 19 
IDU H2  H2  H 0 1 N N N 72.687 20.312 96.379 -1.444 -1.203 -1.112 H2  IDU 20 
IDU H3  H3  H 0 1 N N N 74.501 18.144 95.197 0.020  -2.420 0.515  H3  IDU 21 
IDU H4  H4  H 0 1 N N N 76.117 18.928 96.734 1.176  -0.465 1.469  H4  IDU 22 
IDU H5  H5  H 0 1 N N N 74.286 19.404 98.794 2.500  -0.254 -1.275 H5  IDU 23 
IDU HO3 HO3 H 0 1 N N N 74.873 20.919 95.016 1.651  -2.949 -1.149 HO3 IDU 24 
IDU H8  H8  H 0 1 N N N 76.416 17.035 99.913 4.956  0.943  1.136  H8  IDU 25 
IDU H9  H9  H 0 1 N N N 70.013 21.067 94.160 -4.408 -1.054 0.581  H9  IDU 26 
IDU H10 H10 H 0 1 N Y N 72.579 17.078 95.211 -0.751 2.098  -2.329 H10 IDU 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 
IDU O1  C4  SING N N 1  
IDU O1  HO1 SING N N 2  
IDU C1  C2  SING N N 3  
IDU C1  O5  SING N N 4  
IDU C1  O4  SING N N 5  
IDU C1  H1  SING N N 6  
IDU C2  C3  SING N N 7  
IDU C2  O2  SING N N 8  
IDU C2  H2  SING N N 9  
IDU C3  C4  SING N N 10 
IDU C3  O3  SING N N 11 
IDU C3  H3  SING N N 12 
IDU C4  C5  SING N N 13 
IDU C4  H4  SING N N 14 
IDU C5  C6  SING N N 15 
IDU C5  O5  SING N N 16 
IDU C5  H5  SING N N 17 
IDU C6  O61 DOUB N N 18 
IDU C6  O62 SING N N 19 
IDU O2  S   SING N N 20 
IDU O3  HO3 SING N N 21 
IDU S   O1S DOUB N N 22 
IDU S   O2S DOUB N N 23 
IDU S   O3S SING N N 24 
IDU O62 H8  SING N N 25 
IDU O3S H9  SING N N 26 
IDU O4  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 
IDU SMILES           ACDLabs              10.04 O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O                                                                                              
IDU 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+/m1/s1/f/h9,12H 
IDU InChIKey         InChI                1.02b COJBCAMFZDFGFK-UDARIIJXDV                                                                                                       
IDU 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                                                                        
IDU SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O                                                                             
IDU 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                                                                    
IDU 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 
IDU "SYSTEMATIC NAME" ACDLabs              10.04 "2-O-sulfo-beta-L-altropyranuronic acid"                               
IDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R,6S)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid" 
# 
