data_PRDCC_900113
# 
_chem_comp.id                                    PRD_900113 
_chem_comp.name                                  GALACTOBIOSE 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C12 H22 O11" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        342.296 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900113 C1A  C1  C 0 1 N N R 16.186 -4.958  38.405 3.862  0.146  -0.153 GAL 1 C1  polymer 1 1 1  ? ? ? 
PRD_900113 C2A  C2  C 0 1 N N R 15.874 -6.321  39.035 2.965  1.115  0.622  GAL 1 C2  polymer 1 1 2  ? ? ? 
PRD_900113 C3A  C3  C 0 1 N N R 15.935 -6.173  40.555 1.995  0.313  1.495  GAL 1 C3  polymer 1 1 3  ? ? ? 
PRD_900113 C4A  C4  C 0 1 N N R 17.337 -5.711  40.966 1.190  -0.638 0.604  GAL 1 C4  polymer 1 1 4  ? ? ? 
PRD_900113 C5A  C5  C 0 1 N N R 17.646 -4.356  40.289 2.155  -1.539 -0.171 GAL 1 C5  polymer 1 1 5  ? ? ? 
PRD_900113 C6A  C6  C 0 1 N N N 19.050 -3.846  40.628 1.361  -2.450 -1.109 GAL 1 C6  polymer 1 1 6  ? ? ? 
PRD_900113 O1A  O11 O 0 1 N N N 16.167 -5.074  37.025 4.732  0.886  -1.012 GAL 1 O1  polymer 1 1 7  ? ? ? 
PRD_900113 O2A  O1  O 0 1 N N N 14.557 -6.737  38.645 3.772  1.953  1.452  GAL 1 O2  polymer 1 1 8  ? ? ? 
PRD_900113 O3A  O2  O 0 1 N N N 15.652 -7.446  41.165 1.105  1.207  2.167  GAL 1 O3  polymer 1 1 9  ? ? ? 
PRD_900113 O4A  O3  O 0 1 N N N 18.311 -6.700  40.536 0.403  0.122  -0.316 GAL 1 O4  polymer 1 1 10 ? ? ? 
PRD_900113 O5A  O4  O 0 1 N N N 17.516 -4.513  38.827 3.049  -0.729 -0.938 GAL 1 O5  polymer 1 1 11 ? ? ? 
PRD_900113 O6A  O5  O 0 1 N N N 19.397 -2.801  39.722 2.251  -3.370 -1.745 GAL 1 O6  polymer 1 1 12 ? ? ? 
PRD_900113 C1B  C7  C 0 1 N N S 18.928 -7.345  41.621 -0.899 0.455  0.169  GAL 2 C1  polymer 1 1 13 ? ? ? 
PRD_900113 C2B  C8  C 0 1 N N R 19.109 -8.828  41.307 -1.601 1.368  -0.839 GAL 2 C2  polymer 1 1 14 ? ? ? 
PRD_900113 C3B  C9  C 0 1 N N S 19.805 -9.460  42.520 -3.017 1.672  -0.340 GAL 2 C3  polymer 1 1 15 ? ? ? 
PRD_900113 C4B  C10 C 0 1 N N R 21.168 -8.795  42.714 -3.767 0.353  -0.129 GAL 2 C4  polymer 1 1 16 ? ? ? 
PRD_900113 C5B  C11 C 0 1 N N R 20.957 -7.284  42.946 -2.980 -0.521 0.852  GAL 2 C5  polymer 1 1 17 ? ? ? 
PRD_900113 C6B  C12 C 0 1 N N N 22.268 -6.532  43.112 -3.692 -1.864 1.022  GAL 2 C6  polymer 1 1 18 ? ? ? 
PRD_900113 O2B  O6  O 0 1 N N N 17.818 -9.422  41.130 -0.869 2.588  -0.970 GAL 2 O2  polymer 1 1 19 ? ? ? 
PRD_900113 O3B  O7  O 0 1 N N N 20.014 -10.866 42.288 -3.706 2.464  -1.310 GAL 2 O3  polymer 1 1 20 ? ? ? 
PRD_900113 O4B  O8  O 0 1 N N N 21.977 -8.991  41.524 -3.895 -0.328 -1.378 GAL 2 O4  polymer 1 1 21 ? ? ? 
PRD_900113 O5B  O9  O 0 1 N N N 20.213 -6.707  41.823 -1.663 -0.739 0.342  GAL 2 O5  polymer 1 1 22 ? ? ? 
PRD_900113 O6B  O10 O 0 1 N N N 22.819 -6.856  44.395 -3.023 -2.634 2.023  GAL 2 O6  polymer 1 1 23 ? ? ? 
PRD_900113 H1A  H1  H 0 1 N N N 15.431 -4.233  38.744 4.456  -0.440 0.548  GAL 1 H1  polymer 1 1 24 ? ? ? 
PRD_900113 H2A  H2  H 0 1 N N N 16.626 -7.054  38.709 2.401  1.730  -0.079 GAL 1 H2  polymer 1 1 25 ? ? ? 
PRD_900113 H3A  H3  H 0 1 N N N 15.199 -5.421  40.875 2.557  -0.263 2.230  GAL 1 H3  polymer 1 1 26 ? ? ? 
PRD_900113 H4A  H4  H 0 1 N N N 17.374 -5.586  42.058 0.535  -1.251 1.223  GAL 1 H4  polymer 1 1 27 ? ? ? 
PRD_900113 H5A  H5  H 0 1 N N N 16.911 -3.617  40.641 2.727  -2.147 0.530  GAL 1 H5  polymer 1 1 28 ? ? ? 
PRD_900113 H6A1 H6  H 0 1 N N N 19.063 -3.460  41.658 0.618  -3.003 -0.535 GAL 1 H61 polymer 1 1 29 ? ? ? 
PRD_900113 H6A2 H7  H 0 1 N N N 19.774 -4.669  40.535 0.861  -1.846 -1.865 GAL 1 H62 polymer 1 1 30 ? ? ? 
PRD_900113 HA   H22 H 0 1 N N N 16.360 -4.230  36.633 5.330  0.335  -1.535 GAL 1 HO1 polymer 1 1 31 ? ? ? 
PRD_900113 HB   H8  H 0 1 N N N 14.363 -7.581  39.035 4.414  2.487  0.965  GAL 1 HO2 polymer 1 1 32 ? ? ? 
PRD_900113 HC   H9  H 0 1 N N N 15.689 -7.360  42.110 1.548  1.842  2.745  GAL 1 HO3 polymer 1 1 33 ? ? ? 
PRD_900113 H6A  H10 H 0 1 N N N 20.267 -2.480  39.927 1.815  -3.980 -2.356 GAL 1 HO6 polymer 1 1 34 ? ? ? 
PRD_900113 H1B  H11 H 0 1 N N N 18.314 -7.246  42.529 -0.809 0.971  1.126  GAL 2 H1  polymer 1 1 35 ? ? ? 
PRD_900113 HD   H12 H 0 1 N N N 19.734 -8.950  40.410 -1.655 0.869  -1.806 GAL 2 H2  polymer 1 1 36 ? ? ? 
PRD_900113 HE   H13 H 0 1 N N N 19.189 -9.301  43.418 -2.963 2.217  0.603  GAL 2 H3  polymer 1 1 37 ? ? ? 
PRD_900113 HF   H14 H 0 1 N N N 21.665 -9.230  43.593 -4.757 0.558  0.278  GAL 2 H4  polymer 1 1 38 ? ? ? 
PRD_900113 H5B  H15 H 0 1 N N N 20.369 -7.160  43.867 -2.918 -0.018 1.817  GAL 2 H5  polymer 1 1 39 ? ? ? 
PRD_900113 H6B1 H16 H 0 1 N N N 22.970 -6.832  42.320 -4.725 -1.693 1.324  GAL 2 H61 polymer 1 1 40 ? ? ? 
PRD_900113 H6B2 H17 H 0 1 N N N 22.085 -5.449  43.049 -3.675 -2.406 0.076  GAL 2 H62 polymer 1 1 41 ? ? ? 
PRD_900113 H2B  H18 H 0 1 N N N 17.918 -10.346 40.934 0.040  2.470  -1.278 GAL 2 HO2 polymer 1 1 42 ? ? ? 
PRD_900113 H3B  H19 H 0 1 N N N 20.445 -11.251 43.042 -3.282 3.312  -1.498 GAL 2 HO3 polymer 1 1 43 ? ? ? 
PRD_900113 H4B  H20 H 0 1 N N N 22.824 -8.578  41.645 -4.380 0.170  -2.050 GAL 2 HO4 polymer 1 1 44 ? ? ? 
PRD_900113 H6B  H21 H 0 1 N N N 23.640 -6.393  44.514 -3.421 -3.500 2.184  GAL 2 HO6 polymer 1 1 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 
PRD_900113 C1A O1A  SING N N 1  
PRD_900113 C1A C2A  SING N N 2  
PRD_900113 C1A O5A  SING N N 3  
PRD_900113 C2A O2A  SING N N 4  
PRD_900113 C2A C3A  SING N N 5  
PRD_900113 C3A O3A  SING N N 6  
PRD_900113 C3A C4A  SING N N 7  
PRD_900113 C4A O4A  SING N N 8  
PRD_900113 C4A C5A  SING N N 9  
PRD_900113 C5A C6A  SING N N 10 
PRD_900113 C5A O5A  SING N N 11 
PRD_900113 C6A O6A  SING N N 12 
PRD_900113 O4A C1B  SING N N 13 
PRD_900113 C1B C2B  SING N N 14 
PRD_900113 C1B O5B  SING N N 15 
PRD_900113 C2B O2B  SING N N 16 
PRD_900113 C2B C3B  SING N N 17 
PRD_900113 C3B O3B  SING N N 18 
PRD_900113 C3B C4B  SING N N 19 
PRD_900113 C4B O4B  SING N N 20 
PRD_900113 C4B C5B  SING N N 21 
PRD_900113 C5B O5B  SING N N 22 
PRD_900113 C5B C6B  SING N N 23 
PRD_900113 C6B O6B  SING N N 24 
PRD_900113 C1A H1A  SING N N 25 
PRD_900113 C2A H2A  SING N N 26 
PRD_900113 C3A H3A  SING N N 27 
PRD_900113 C4A H4A  SING N N 28 
PRD_900113 C5A H5A  SING N N 29 
PRD_900113 C6A H6A1 SING N N 30 
PRD_900113 C6A H6A2 SING N N 31 
PRD_900113 O2A HB   SING N N 32 
PRD_900113 O3A HC   SING N N 33 
PRD_900113 O6A H6A  SING N N 34 
PRD_900113 C1B H1B  SING N N 35 
PRD_900113 C2B HD   SING N N 36 
PRD_900113 C3B HE   SING N N 37 
PRD_900113 C4B HF   SING N N 38 
PRD_900113 C5B H5B  SING N N 39 
PRD_900113 C6B H6B1 SING N N 40 
PRD_900113 C6B H6B2 SING N N 41 
PRD_900113 O2B H2B  SING N N 42 
PRD_900113 O3B H3B  SING N N 43 
PRD_900113 O4B H4B  SING N N 44 
PRD_900113 O6B H6B  SING N N 45 
PRD_900113 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 
PRD_900113 SMILES           ACDLabs              10.04 "O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO"                                                                                                   
PRD_900113 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"                                                        
PRD_900113 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"                                                                       
PRD_900113 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"                                                    
PRD_900113 SMILES           "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O"                                                                                                 
PRD_900113 InChI            InChI                1.03  
;InChI=1S/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
;
PRD_900113 InChIKey         InChI                1.03  GUBGYTABKSRVRQ-WWZHPTPQSA-N                                                                                                                   
# 
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 
PRD_900113 "SYSTEMATIC NAME" ACDLabs              10.04 4-O-beta-D-galactopyranosyl-beta-D-galactopyranose                                                                           
PRD_900113 "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-trio
 l
;
# 
