data_B2G
# 
_chem_comp.id                                    B2G 
_chem_comp.name                                  GALACTOBIOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H22 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BETA-1,4-GALACTOBIOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-23 
_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                        342.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B2G 
_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        1UR4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
B2G C1A  C1A  C 0 1 N N R 16.186 -4.958  38.405 -0.163 -0.051 -3.812 C1A  B2G 1  
B2G C2A  C2A  C 0 1 N N R 15.874 -6.321  39.035 -1.159 0.683  -2.912 C2A  B2G 2  
B2G C3A  C3A  C 0 1 N N R 15.935 -6.173  40.555 -0.386 1.440  -1.826 C3A  B2G 3  
B2G C4A  C4A  C 0 1 N N R 17.337 -5.711  40.966 0.540  0.454  -1.106 C4A  B2G 4  
B2G C5A  C5A  C 0 1 N N R 17.646 -4.356  40.289 1.409  -0.264 -2.141 C5A  B2G 5  
B2G C6A  C6A  C 0 1 N N N 19.050 -3.846  40.628 2.359  -1.228 -1.428 C6A  B2G 6  
B2G O2A  O2A  O 0 1 N N N 14.557 -6.737  38.645 -1.918 1.609  -3.692 O2A  B2G 7  
B2G O3A  O3A  O 0 1 N N N 15.652 -7.446  41.165 -1.302 2.009  -0.889 O3A  B2G 8  
B2G O4A  O4A  O 0 1 N N N 18.311 -6.700  40.536 -0.243 -0.504 -0.392 O4A  B2G 9  
B2G O5A  O5A  O 0 1 N N N 17.516 -4.513  38.827 0.577  -0.996 -3.043 O5A  B2G 10 
B2G O6A  O6A  O 0 1 N N N 19.397 -2.801  39.722 3.174  -1.894 -2.395 O6A  B2G 11 
B2G C1B  C1B  C 0 1 N N S 18.928 -7.345  41.621 -0.457 0.029  0.915  C1B  B2G 12 
B2G C2B  C2B  C 0 1 N N R 19.109 -8.828  41.307 -1.302 -0.952 1.731  C2B  B2G 13 
B2G C3B  C3B  C 0 1 N N S 19.805 -9.460  42.520 -1.554 -0.357 3.121  C3B  B2G 14 
B2G C4B  C4B  C 0 1 N N R 21.168 -8.795  42.714 -0.205 0.017  3.745  C4B  B2G 15 
B2G C5B  C5B  C 0 1 N N R 20.957 -7.284  42.946 0.555  0.926  2.777  C5B  B2G 16 
B2G C6B  C6B  C 0 1 N N N 22.268 -6.532  43.112 1.888  1.336  3.406  C6B  B2G 17 
B2G O2B  O2B  O 0 1 N N N 17.818 -9.422  41.130 -2.549 -1.173 1.070  O2B  B2G 18 
B2G O3B  O3B  O 0 1 N N N 20.014 -10.866 42.288 -2.214 -1.323 3.943  O3B  B2G 19 
B2G O4B  O4B  O 0 1 N N N 21.977 -8.991  41.524 0.553  -1.167 3.991  O4B  B2G 20 
B2G O5B  O5B  O 0 1 N N N 20.213 -6.707  41.823 0.800  0.232  1.556  O5B  B2G 21 
B2G O6B  O6B  O 0 1 N N N 22.819 -6.856  44.395 2.598  2.187  2.505  O6B  B2G 22 
B2G O1A  O1A  O 0 1 N Y N 16.167 -5.074  37.025 -0.873 -0.735 -4.846 O1A  B2G 23 
B2G H1A  H1A  H 0 1 N N N 15.422 -4.213  38.728 0.521  0.669  -4.259 H1A  B2G 24 
B2G H2A  H2A  H 0 1 N N N 16.624 -7.074  38.698 -1.830 -0.037 -2.446 H2A  B2G 25 
B2G H3A  H3A  H 0 1 N N N 15.181 -5.422  40.888 0.207  2.231  -2.284 H3A  B2G 26 
B2G H4A  H4A  H 0 1 N N N 17.384 -5.596  42.074 1.177  0.996  -0.408 H4A  B2G 27 
B2G H5A  H5A  H 0 1 N N N 16.899 -3.604  40.636 1.989  0.470  -2.699 H5A  B2G 28 
B2G H6A1 1H6A H 0 0 N N N 19.807 -4.665  40.641 2.994  -0.670 -0.740 H6A1 B2G 29 
B2G H6A2 2H6A H 0 0 N N N 19.141 -3.531  41.694 1.779  -1.964 -0.872 H6A2 B2G 30 
B2G HB   HB   H 0 1 N N N 14.364 -7.581  39.035 -2.387 1.093  -4.361 HB   B2G 31 
B2G HC   HC   H 0 1 N N N 15.690 -7.354  42.110 -1.864 2.621  -1.384 HC   B2G 32 
B2G H6A  H6A  H 0 1 N N N 20.268 -2.485  39.932 3.757  -2.491 -1.905 H6A  B2G 33 
B2G H1B  H1B  H 0 1 N N N 18.301 -7.227  42.535 -0.982 0.981  0.837  H1B  B2G 34 
B2G HD   HD   H 0 1 N N N 19.728 -8.960  40.389 -0.769 -1.897 1.830  HD   B2G 35 
B2G HE   HE   H 0 1 N N N 19.180 -9.316  43.432 -2.177 0.532  3.031  HE   B2G 36 
B2G HF   HF   H 0 1 N N N 21.683 -9.243  43.596 -0.372 0.545  4.684  HF   B2G 37 
B2G H5B  H5B  H 0 1 N N N 20.354 -7.151  43.874 -0.038 1.818  2.575  H5B  B2G 38 
B2G H6B1 1H6B H 0 0 N N N 22.153 -5.433  42.961 2.483  0.445  3.609  H6B1 B2G 39 
B2G H6B2 2H6B H 0 0 N N N 22.982 -6.727  42.278 1.702  1.868  4.339  H6B2 B2G 40 
B2G H2B  H2B  H 0 1 N N N 17.931 -10.345 40.935 -2.343 -1.540 0.199  H2B  B2G 41 
B2G H3B  H3B  H 0 1 N N N 20.445 -11.257 43.039 -3.049 -1.538 3.506  H3B  B2G 42 
B2G H4B  H4B  H 0 1 N N N 22.107 -9.921  41.381 0.034  -1.711 4.599  H4B  B2G 43 
B2G H6B  H6B  H 0 1 N N N 23.638 -6.386  44.499 3.430  2.421  2.938  H6B  B2G 44 
B2G HA   HA   H 0 1 N N N 16.360 -4.230  36.635 -0.211 -1.185 -5.390 HA   B2G 45 
# 
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 
B2G C1A C2A  SING N N 1  
B2G C1A O5A  SING N N 2  
B2G C1A O1A  SING N N 3  
B2G C1A H1A  SING N N 4  
B2G C2A C3A  SING N N 5  
B2G C2A O2A  SING N N 6  
B2G C2A H2A  SING N N 7  
B2G C3A C4A  SING N N 8  
B2G C3A O3A  SING N N 9  
B2G C3A H3A  SING N N 10 
B2G C4A C5A  SING N N 11 
B2G C4A O4A  SING N N 12 
B2G C4A H4A  SING N N 13 
B2G C5A C6A  SING N N 14 
B2G C5A O5A  SING N N 15 
B2G C5A H5A  SING N N 16 
B2G C6A O6A  SING N N 17 
B2G C6A H6A1 SING N N 18 
B2G C6A H6A2 SING N N 19 
B2G O2A HB   SING N N 20 
B2G O3A HC   SING N N 21 
B2G O4A C1B  SING N N 22 
B2G O6A H6A  SING N N 23 
B2G C1B C2B  SING N N 24 
B2G C1B O5B  SING N N 25 
B2G C1B H1B  SING N N 26 
B2G C2B C3B  SING N N 27 
B2G C2B O2B  SING N N 28 
B2G C2B HD   SING N N 29 
B2G C3B C4B  SING N N 30 
B2G C3B O3B  SING N N 31 
B2G C3B HE   SING N N 32 
B2G C4B C5B  SING N N 33 
B2G C4B O4B  SING N N 34 
B2G C4B HF   SING N N 35 
B2G C5B C6B  SING N N 36 
B2G C5B O5B  SING N N 37 
B2G C5B H5B  SING N N 38 
B2G C6B O6B  SING N N 39 
B2G C6B H6B1 SING N N 40 
B2G C6B H6B2 SING N N 41 
B2G O2B H2B  SING N N 42 
B2G O3B H3B  SING N N 43 
B2G O4B H4B  SING N N 44 
B2G O6B H6B  SING N N 45 
B2G O1A HA   SING N N 46 
# 
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 
B2G SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO                                                                                                
B2G InChI            InChI                1.02b InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1 
B2G InChIKey         InChI                1.02b GUBGYTABKSRVRQ-WWZHPTPQBB                                                                                                                
B2G SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O                                                     
B2G SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                    
B2G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O                                                 
B2G SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)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 
B2G "SYSTEMATIC NAME" ACDLabs              10.04 4-O-beta-D-galactopyranosyl-beta-D-galactopyranose                                                                       
B2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol 
# 
