data_GU1
# 
_chem_comp.id                                    GU1 
_chem_comp.name                                  "2,3-DI-O-METHYL-BETA-D-GLUCOPYRANURONIC ACID" 
_chem_comp.type                                  "D-SACCHARIDE 1,4 AND 1,4 LINKING" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H14 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-22 
_chem_comp.pdbx_modified_date                    2008-10-15 
_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                        222.193 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GU1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1TB6 
_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 
GU1 O1  O1  O 0 1 N N N 56.916 -2.433 -12.695 1.535  1.265  -5.306 O1  GU1 1  
GU1 C1  C1  C 0 1 N N R 57.097 -2.547 -11.275 0.836  0.333  -4.481 C1  GU1 2  
GU1 C2  C2  C 0 1 N N R 57.822 -1.293 -10.814 1.282  -1.077 -4.883 C2  GU1 3  
GU1 O2  O2  O 0 1 N N N 59.121 -1.280 -11.426 0.809  -1.334 -6.206 O2  GU1 4  
GU1 C7  C7  C 0 1 N N N 59.434 0.025  -11.921 1.207  -2.620 -6.655 C7  GU1 5  
GU1 C3  C3  C 0 1 N N S 57.931 -1.318 -9.295  0.711  -2.127 -3.925 C3  GU1 6  
GU1 O3  O3  O 0 1 N N N 58.689 -0.202 -8.791  1.296  -3.401 -4.178 O3  GU1 7  
GU1 C8  C8  C 0 1 N N N 58.199 1.081  -9.198  0.748  -4.401 -3.331 C8  GU1 8  
GU1 O5  O5  O 0 1 N N N 55.820 -2.677 -10.627 1.124  0.594  -3.107 O5  GU1 9  
GU1 C5  C5  C 0 1 N N S 55.904 -2.702 -9.191  0.470  -0.322 -2.232 C5  GU1 10 
GU1 C6  C6  C 0 1 N N N 54.496 -2.847 -8.609  0.795  0.099  -0.815 C6  GU1 11 
GU1 O38 O38 O 0 1 N N N 54.327 -3.451 -7.547  0.175  -0.710 0.078  O38 GU1 12 
GU1 O37 O37 O 0 1 N N N 53.532 -2.364 -9.196  1.517  1.037  -0.510 O37 GU1 13 
GU1 C4  C4  C 0 1 N N R 56.546 -1.424 -8.669  0.978  -1.739 -2.470 C4  GU1 14 
GU1 O4  O4  O 0 1 N N N ?      ?      ?       2.388  -1.775 -2.225 O4  GU1 15 
GU1 HO1 HO1 H 0 1 N N N 56.462 -3.216 -12.983 2.091  0.740  -5.902 HO1 GU1 16 
GU1 H1  H1  H 0 1 N N N 57.694 -3.451 -11.013 -0.234 0.484  -4.668 H1  GU1 17 
GU1 H2  H2  H 0 1 N N N 57.269 -0.371 -11.110 2.375  -1.146 -4.921 H2  GU1 18 
GU1 H71 1H7 H 0 1 N N N 60.442 0.035  -12.396 0.444  -3.354 -6.383 H71 GU1 19 
GU1 H72 2H7 H 0 1 N N N 58.647 0.403  -12.614 2.164  -2.887 -6.199 H72 GU1 20 
GU1 H73 3H7 H 0 1 N N N 59.344 0.801  -11.125 1.318  -2.598 -7.742 H73 GU1 21 
GU1 H3  H3  H 0 1 N N N 58.503 -2.227 -8.997  -0.367 -2.235 -4.094 H3  GU1 22 
GU1 H81 1H8 H 0 1 N N N 58.785 1.945  -8.807  -0.260 -4.654 -3.669 H81 GU1 23 
GU1 H82 2H8 H 0 1 N N N 58.123 1.133  -10.309 0.718  -4.031 -2.303 H82 GU1 24 
GU1 H83 3H8 H 0 1 N N N 57.122 1.189  -8.927  1.380  -5.291 -3.377 H83 GU1 25 
GU1 H5  H5  H 0 1 N N N 56.535 -3.566 -8.879  -0.616 -0.250 -2.359 H5  GU1 26 
GU1 H38 H38 H 0 1 N N N 53.453 -3.541 -7.185  0.375  -0.453 1.004  H38 GU1 27 
GU1 H4  H4  H 0 1 N N N 57.062 -0.655 -8.047  0.519  -2.458 -1.783 H4  GU1 28 
GU1 HO4 HO4 H 0 1 N N N -0.863 -0.066 0.390   2.774  -2.297 -2.944 HO4 GU1 29 
# 
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 
GU1 O1  C1  SING N N 1  
GU1 O1  HO1 SING N N 2  
GU1 C1  C2  SING N N 3  
GU1 C1  O5  SING N N 4  
GU1 C1  H1  SING N N 5  
GU1 C2  O2  SING N N 6  
GU1 C2  C3  SING N N 7  
GU1 C2  H2  SING N N 8  
GU1 O2  C7  SING N N 9  
GU1 C7  H71 SING N N 10 
GU1 C7  H72 SING N N 11 
GU1 C7  H73 SING N N 12 
GU1 C3  O3  SING N N 13 
GU1 C3  C4  SING N N 14 
GU1 C3  H3  SING N N 15 
GU1 O3  C8  SING N N 16 
GU1 C8  H81 SING N N 17 
GU1 C8  H82 SING N N 18 
GU1 C8  H83 SING N N 19 
GU1 O5  C5  SING N N 20 
GU1 C5  C6  SING N N 21 
GU1 C5  C4  SING N N 22 
GU1 C5  H5  SING N N 23 
GU1 C6  O38 SING N N 24 
GU1 C6  O37 DOUB N N 25 
GU1 O38 H38 SING N N 26 
GU1 C4  O4  SING N N 27 
GU1 C4  H4  SING N N 28 
GU1 O4  HO4 SING N N 29 
# 
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 
GU1 SMILES           ACDLabs              10.04 O=C(O)C1OC(O)C(OC)C(OC)C1O                                                                                       
GU1 InChI            InChI                1.02b InChI=1/C8H14O7/c1-13-4-3(9)5(7(10)11)15-8(12)6(4)14-2/h3-6,8-9,12H,1-2H3,(H,10,11)/t3?,4-,5-,6+,8+/m0/s1/f/h10H 
GU1 InChIKey         InChI                1.02b YEGNNGDFCAGXPA-MIYXEPQRDT                                                                                        
GU1 SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1OC)C(O)=O                                                                 
GU1 SMILES           CACTVS               3.341 CO[CH]1[CH](O)O[CH]([CH](O)[CH]1OC)C(O)=O                                                                        
GU1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1OC)O)C(=O)O)O                                                                  
GU1 SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(OC(C1OC)O)C(=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 
GU1 "SYSTEMATIC NAME" ACDLabs              10.04 "2,3-di-O-methyl-beta-D-galactopyranuronic acid"                       
GU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R,6R)-3,6-dihydroxy-4,5-dimethoxy-oxane-2-carboxylic acid" 
# 
