data_PRDCC_900037
# 
_chem_comp.id                                    PRD_900037 
_chem_comp.name                                  6-O-alpha-D-galactopyranosyl-alpha-D-glucopyranose 
_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_900037 "C1'"  C7  C 0 1 N N S 134.057 9.327  72.764 2.721  -0.103 -1.667 GLC 1 C1  polymer 1 1 1  ? ? ? 
PRD_900037 "C2'"  C8  C 0 1 N N R 132.886 8.878  71.776 3.973  0.493  -1.017 GLC 1 C2  polymer 1 1 2  ? ? ? 
PRD_900037 "C3'"  C9  C 0 1 N N S 132.020 7.719  72.329 4.140  -0.096 0.387  GLC 1 C3  polymer 1 1 3  ? ? ? 
PRD_900037 "C4'"  C10 C 0 1 N N S 132.895 6.662  73.027 2.873  0.185  1.200  GLC 1 C4  polymer 1 1 4  ? ? ? 
PRD_900037 "C5'"  C11 C 0 1 N N R 133.606 7.248  74.250 1.664  -0.399 0.465  GLC 1 C5  polymer 1 1 5  ? ? ? 
PRD_900037 "C6'"  C12 C 0 1 N N N 134.740 6.296  74.659 0.387  -0.070 1.241  GLC 1 C6  polymer 1 1 6  ? ? ? 
PRD_900037 "O1'"  O7  O 0 1 N N N 134.113 10.748 72.969 2.884  -1.516 -1.806 GLC 1 O1  polymer 1 1 7  ? ? ? 
PRD_900037 "O2'"  O8  O 0 1 N N N 132.043 9.972  71.371 5.120  0.174  -1.808 GLC 1 O2  polymer 1 1 8  ? ? ? 
PRD_900037 "O3'"  O9  O 0 1 N N N 131.390 7.095  71.191 5.264  0.510  1.029  GLC 1 O3  polymer 1 1 9  ? ? ? 
PRD_900037 "O4'"  O10 O 0 1 N N N 132.098 5.557  73.471 2.987  -0.423 2.488  GLC 1 O4  polymer 1 1 10 ? ? ? 
PRD_900037 "O5'"  O11 O 0 1 N N N 134.055 8.651  74.085 1.585  0.168  -0.845 GLC 1 O5  polymer 1 1 11 ? ? ? 
PRD_900037 O1     O1  O 0 1 N N N 135.173 6.685  75.956 -0.728 -0.713 0.619  GLC 1 O6  polymer 1 1 12 ? ? ? 
PRD_900037 C1     C1  C 0 1 N N S 136.326 5.961  76.383 -1.977 -0.470 1.269  GLA 2 C1  polymer 1 1 13 ? ? ? 
PRD_900037 C2     C2  C 0 1 N N R 136.522 6.088  77.942 -3.047 -1.392 0.680  GLA 2 C2  polymer 1 1 14 ? ? ? 
PRD_900037 C3     C3  C 0 1 N N S 136.965 7.539  78.283 -3.227 -1.069 -0.806 GLA 2 C3  polymer 1 1 15 ? ? ? 
PRD_900037 C4     C4  C 0 1 N N R 138.121 8.019  77.441 -3.589 0.411  -0.956 GLA 2 C4  polymer 1 1 16 ? ? ? 
PRD_900037 C5     C5  C 0 1 N N R 137.807 7.837  75.933 -2.497 1.264  -0.304 GLA 2 C5  polymer 1 1 17 ? ? ? 
PRD_900037 C6     C6  C 0 1 N N N 138.997 8.313  75.096 -2.881 2.742  -0.397 GLA 2 C6  polymer 1 1 18 ? ? ? 
PRD_900037 O2     O2  O 0 1 N N N 135.262 5.849  78.571 -2.638 -2.753 0.828  GLA 2 O2  polymer 1 1 19 ? ? ? 
PRD_900037 O3     O3  O 0 1 N N N 137.339 7.652  79.662 -4.276 -1.875 -1.347 GLA 2 O3  polymer 1 1 20 ? ? ? 
PRD_900037 O4     O4  O 0 1 N N N 139.289 7.239  77.799 -4.840 0.664  -0.313 GLA 2 O4  polymer 1 1 21 ? ? ? 
PRD_900037 O5     O5  O 0 1 N N N 137.513 6.428  75.694 -2.361 0.892  1.069  GLA 2 O5  polymer 1 1 22 ? ? ? 
PRD_900037 O6     O6  O 0 1 N N N 138.717 8.138  73.700 -1.811 3.545  0.106  GLA 2 O6  polymer 1 1 23 ? ? ? 
PRD_900037 "H1'"  H12 H 0 1 N N N 134.991 9.034  72.262 2.574  0.344  -2.650 GLC 1 H1  polymer 1 1 24 ? ? ? 
PRD_900037 "H2'"  H14 H 0 1 N N N 133.385 8.490  70.876 3.867  1.576  -0.948 GLC 1 H2  polymer 1 1 25 ? ? ? 
PRD_900037 "H3'"  H16 H 0 1 N N N 131.274 8.114  73.034 4.295  -1.172 0.315  GLC 1 H3  polymer 1 1 26 ? ? ? 
PRD_900037 "H4'"  H18 H 0 1 N N N 133.656 6.312  72.313 2.745  1.262  1.315  GLC 1 H4  polymer 1 1 27 ? ? ? 
PRD_900037 "H5'"  H20 H 0 1 N N N 132.876 7.236  75.073 1.773  -1.481 0.387  GLC 1 H5  polymer 1 1 28 ? ? ? 
PRD_900037 "H6'"  H21 H 0 1 N N N 134.372 5.260  74.680 0.230  1.008  1.242  GLC 1 H61 polymer 1 1 29 ? ? ? 
PRD_900037 "H6'A" H22 H 0 1 N N N 135.573 6.375  73.945 0.484  -0.425 2.267  GLC 1 H62 polymer 1 1 30 ? ? ? 
PRD_900037 "HO1'" H13 H 0 1 N N N 134.825 10.955 73.563 2.126  -1.961 -2.211 GLC 1 HO1 polymer 1 1 31 ? ? ? 
PRD_900037 "HO2'" H15 H 0 1 N N N 132.581 10.679 71.033 5.082  0.517  -2.712 GLC 1 HO2 polymer 1 1 32 ? ? ? 
PRD_900037 "HO3'" H17 H 0 1 N N N 130.846 6.374  71.486 6.101  0.377  0.563  GLC 1 HO3 polymer 1 1 33 ? ? ? 
PRD_900037 "HO4'" H19 H 0 1 N N N 132.654 4.916  73.898 3.737  -0.102 3.009  GLC 1 HO4 polymer 1 1 34 ? ? ? 
PRD_900037 H1     H1  H 0 1 N N N 136.184 4.894  76.159 -1.875 -0.665 2.336  GLA 2 H1  polymer 1 1 35 ? ? ? 
PRD_900037 H2     H2  H 0 1 N N N 137.288 5.373  78.278 -3.991 -1.236 1.204  GLA 2 H2  polymer 1 1 36 ? ? ? 
PRD_900037 H3     H4  H 0 1 N N N 136.107 8.200  78.090 -2.298 -1.275 -1.339 GLA 2 H3  polymer 1 1 37 ? ? ? 
PRD_900037 H4     H6  H 0 1 N N N 138.300 9.086  77.641 -3.666 0.662  -2.014 GLA 2 H4  polymer 1 1 38 ? ? ? 
PRD_900037 H5     H8  H 0 1 N N N 136.928 8.449  75.681 -1.552 1.101  -0.821 GLA 2 H5  polymer 1 1 39 ? ? ? 
PRD_900037 H6     H10 H 0 1 N N N 139.183 9.378  75.299 -3.779 2.922  0.194  GLA 2 H61 polymer 1 1 40 ? ? ? 
PRD_900037 H6A    H9  H 0 1 N N N 139.889 7.728  75.365 -3.073 3.003  -1.438 GLA 2 H62 polymer 1 1 41 ? ? ? 
PRD_900037 HO2    H3  H 0 1 N N N 135.359 5.921  79.513 -2.501 -3.026 1.745  GLA 2 HO2 polymer 1 1 42 ? ? ? 
PRD_900037 HO3    H5  H 0 1 N N N 136.623 7.354  80.210 -4.116 -2.827 -1.280 GLA 2 HO3 polymer 1 1 43 ? ? ? 
PRD_900037 HO4    H7  H 0 1 N N N 139.476 7.354  78.723 -5.578 0.153  -0.673 GLA 2 HO4 polymer 1 1 44 ? ? ? 
PRD_900037 HO6    H11 H 0 1 N N N 139.460 8.436  73.188 -1.986 4.496  0.078  GLA 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_900037 "O3'" "C3'"  SING N N 1  
PRD_900037 "O2'" "C2'"  SING N N 2  
PRD_900037 "C2'" "C3'"  SING N N 3  
PRD_900037 "C2'" "C1'"  SING N N 4  
PRD_900037 "C3'" "C4'"  SING N N 5  
PRD_900037 "C1'" "O1'"  SING N N 6  
PRD_900037 "C1'" "O5'"  SING N N 7  
PRD_900037 "C4'" "O4'"  SING N N 8  
PRD_900037 "C4'" "C5'"  SING N N 9  
PRD_900037 O6    C6     SING N N 10 
PRD_900037 "O5'" "C5'"  SING N N 11 
PRD_900037 "C5'" "C6'"  SING N N 12 
PRD_900037 "C6'" O1     SING N N 13 
PRD_900037 C6    C5     SING N N 14 
PRD_900037 O5    C5     SING N N 15 
PRD_900037 O5    C1     SING N N 16 
PRD_900037 C5    C4     SING N N 17 
PRD_900037 O1    C1     SING N N 18 
PRD_900037 C1    C2     SING N N 19 
PRD_900037 C4    O4     SING N N 20 
PRD_900037 C4    C3     SING N N 21 
PRD_900037 C2    C3     SING N N 22 
PRD_900037 C2    O2     SING N N 23 
PRD_900037 C3    O3     SING N N 24 
PRD_900037 C1    H1     SING N N 25 
PRD_900037 C2    H2     SING N N 26 
PRD_900037 O2    HO2    SING N N 27 
PRD_900037 C3    H3     SING N N 28 
PRD_900037 O3    HO3    SING N N 29 
PRD_900037 C4    H4     SING N N 30 
PRD_900037 O4    HO4    SING N N 31 
PRD_900037 C5    H5     SING N N 32 
PRD_900037 C6    H6A    SING N N 33 
PRD_900037 C6    H6     SING N N 34 
PRD_900037 O6    HO6    SING N N 35 
PRD_900037 "C1'" "H1'"  SING N N 36 
PRD_900037 "O1'" "HO1'" SING N N 37 
PRD_900037 "C2'" "H2'"  SING N N 38 
PRD_900037 "O2'" "HO2'" SING N N 39 
PRD_900037 "C3'" "H3'"  SING N N 40 
PRD_900037 "O3'" "HO3'" SING N N 41 
PRD_900037 "C4'" "H4'"  SING N N 42 
PRD_900037 "O4'" "HO4'" SING N N 43 
PRD_900037 "C5'" "H5'"  SING N N 44 
PRD_900037 "C6'" "H6'"  SING N N 45 
PRD_900037 "C6'" "H6'A" 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_900037 SMILES           ACDLabs              12.01 "C1(C(C(O)C(O)C(O1)CO)O)OCC2C(C(C(C(O)O2)O)O)O"                                                                                              
PRD_900037 InChI            InChI                1.03  
;InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,
 10-,11+,12+/m1/s1
;
PRD_900037 InChIKey         InChI                1.03  DLRVVLDZNNYCBX-CQHUIXDMSA-N                                                                                                                  
PRD_900037 SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O"                                                         
PRD_900037 SMILES           CACTVS               3.385 "OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"                                                                      
PRD_900037 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O"                                                 
PRD_900037 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)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 
PRD_900037 "SYSTEMATIC NAME" ACDLabs              12.01 6-O-alpha-D-galactopyranosyl-alpha-D-glucopyranose                                                                                                     
PRD_900037 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy
 methyl]oxane-2,3,4,5-tetrol
;
# 
