data_LAK
# 
_chem_comp.id                                    LAK 
_chem_comp.name                                  BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE 
_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                         ALLOLACTOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-02 
_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                     LAK 
_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        1JZ8 
_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 
LAK C1     C1     C 0 1 N N R -9.686  21.354 -29.742 -0.437 -0.301 -1.665 C1     LAK 1  
LAK C2     C2     C 0 1 N N R -9.784  21.400 -28.241 -1.537 0.103  -2.648 C2     LAK 2  
LAK C3     C3     C 0 1 N N S -11.225 21.137 -27.805 -1.233 -0.511 -4.019 C3     LAK 3  
LAK C4     C4     C 0 1 N N R -12.180 22.106 -28.552 0.187  -0.111 -4.430 C4     LAK 4  
LAK C5     C5     C 0 1 N N R -11.926 22.029 -30.104 1.158  -0.501 -3.313 C5     LAK 5  
LAK C6     C6     C 0 1 N N N -12.726 23.027 -30.990 2.585  -0.139 -3.729 C6     LAK 6  
LAK O1     O1     O 0 1 N N N -8.337  21.477 -30.199 -0.729 0.242  -0.377 O1     LAK 7  
LAK O2     O2     O 0 1 N N N -9.032  20.221 -27.847 -2.799 -0.373 -2.177 O2     LAK 8  
LAK O3     O3     O 0 1 N N N -11.223 21.414 -26.376 -2.169 -0.022 -4.982 O3     LAK 9  
LAK O4     O4     O 0 1 N N N -11.792 23.515 -28.184 0.244  1.299  -4.647 O4     LAK 10 
LAK O5     O5     O 0 1 N N N -10.530 22.316 -30.363 0.821  0.197  -2.116 O5     LAK 11 
LAK O6     O6     O 0 1 N N N -14.112 22.959 -30.663 3.492  -0.506 -2.688 O6     LAK 12 
LAK "C1'"  "C1'"  C 0 1 N N R -4.833  19.983 -31.220 -1.459 0.560  3.609  "C1'"  LAK 13 
LAK "C2'"  "C2'"  C 0 1 N N S -4.269  19.786 -32.633 -0.454 0.133  4.681  "C2'"  LAK 14 
LAK "C3'"  "C3'"  C 0 1 N N S -5.030  20.553 -33.733 0.956  0.523  4.226  "C3'"  LAK 15 
LAK "C4'"  "C4'"  C 0 1 N N S -6.511  20.909 -33.403 1.200  -0.063 2.831  "C4'"  LAK 16 
LAK "C5'"  "C5'"  C 0 1 N N R -6.731  21.088 -31.930 0.070  0.379  1.899  "C5'"  LAK 17 
LAK "C6'"  "C6'"  C 0 1 N N N -8.160  21.211 -31.619 0.323  -0.172 0.495  "C6'"  LAK 18 
LAK "O1'"  "O1'"  O 0 1 N Y N -4.397  18.954 -30.375 -2.781 0.227  4.040  "O1'"  LAK 19 
LAK "O2'"  "O2'"  O 0 1 N N N -4.191  18.385 -32.937 -0.524 -1.281 4.866  "O2'"  LAK 20 
LAK "O3'"  "O3'"  O 0 1 N N N -4.934  19.829 -34.953 1.918  0.001  5.144  "O3'"  LAK 21 
LAK "O4'"  "O4'"  O 0 1 N N N -6.867  22.150 -34.054 2.450  0.409  2.325  "O4'"  LAK 22 
LAK "O5'"  "O5'"  O 0 1 N N N -6.237  19.910 -31.265 -1.176 -0.114 2.385  "O5'"  LAK 23 
LAK H1     H1     H 0 1 N N N -10.048 20.345 -30.048 -0.393 -1.388 -1.598 H1     LAK 24 
LAK H2     H2     H 0 1 N N N -9.438  22.372 -27.818 -1.568 1.190  -2.735 H2     LAK 25 
LAK H3     H3     H 0 1 N N N -11.570 20.101 -28.030 -1.306 -1.596 -3.957 H3     LAK 26 
LAK H4     H4     H 0 1 N N N -13.230 21.840 -28.287 0.462  -0.632 -5.348 H4     LAK 27 
LAK H5     H5     H 0 1 N N N -12.259 21.001 -30.378 1.094  -1.575 -3.136 H5     LAK 28 
LAK H61    1H6    H 0 1 N N N -12.328 24.065 -30.915 2.650  0.934  -3.906 H61    LAK 29 
LAK H62    2H6    H 0 1 N N N -12.543 22.861 -32.077 2.844  -0.674 -4.642 H62    LAK 30 
LAK HO2    HO2    H 0 1 N N N -9.093  20.250 -26.899 -2.946 0.032  -1.312 HO2    LAK 31 
LAK HO3    HO3    H 0 1 N N N -12.118 21.250 -26.105 -3.048 -0.285 -4.676 HO3    LAK 32 
LAK HO4    HO4    H 0 1 N N N -12.376 24.108 -28.641 -0.385 1.499  -5.353 HO4    LAK 33 
LAK HO6    HO6    H 0 1 N N N -14.600 23.568 -31.204 4.378  -0.261 -2.989 HO6    LAK 34 
LAK "H1'"  "H1'"  H 0 1 N N N -4.487  20.973 -30.841 -1.389 1.637  3.455  "H1'"  LAK 35 
LAK "H2'"  "H2'"  H 0 1 N N N -3.246  20.229 -32.627 -0.686 0.636  5.620  "H2'"  LAK 36 
LAK "H3'"  "H3'"  H 0 1 N N N -4.532  21.547 -33.818 1.040  1.609  4.186  "H3'"  LAK 37 
LAK "H4'"  "H4'"  H 0 1 N N N -7.140  20.062 -33.764 1.219  -1.151 2.892  "H4'"  LAK 38 
LAK "H5'"  "H5'"  H 0 1 N N N -6.206  22.013 -31.595 0.038  1.468  1.860  "H5'"  LAK 39 
LAK "H6'1" "1H6'" H 0 0 N N N -8.739  20.318 -31.953 0.355  -1.261 0.533  "H6'1" LAK 40 
LAK "H6'2" "2H6'" H 0 0 N N N -8.662  21.977 -32.254 1.275  0.206  0.121  "H6'2" LAK 41 
LAK "HO1'" "'HO1" H 0 0 N N N -4.746  19.076 -29.500 -3.383 0.516  3.341  "HO1'" LAK 42 
LAK "HO2'" "'HO2" H 0 0 N N N -3.841  18.263 -33.812 -1.428 -1.482 5.145  "HO2'" LAK 43 
LAK "HO3'" "'HO3" H 0 0 N N N -5.402  20.301 -35.630 1.718  0.387  6.008  "HO3'" LAK 44 
LAK "HO4'" "'HO4" H 0 0 N N N -7.769  22.367 -33.852 3.132  0.115  2.945  "HO4'" LAK 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 
LAK C1    C2     SING N N 1  
LAK C1    O1     SING N N 2  
LAK C1    O5     SING N N 3  
LAK C1    H1     SING N N 4  
LAK C2    C3     SING N N 5  
LAK C2    O2     SING N N 6  
LAK C2    H2     SING N N 7  
LAK C3    C4     SING N N 8  
LAK C3    O3     SING N N 9  
LAK C3    H3     SING N N 10 
LAK C4    C5     SING N N 11 
LAK C4    O4     SING N N 12 
LAK C4    H4     SING N N 13 
LAK C5    C6     SING N N 14 
LAK C5    O5     SING N N 15 
LAK C5    H5     SING N N 16 
LAK C6    O6     SING N N 17 
LAK C6    H61    SING N N 18 
LAK C6    H62    SING N N 19 
LAK O1    "C6'"  SING N N 20 
LAK O2    HO2    SING N N 21 
LAK O3    HO3    SING N N 22 
LAK O4    HO4    SING N N 23 
LAK O6    HO6    SING N N 24 
LAK "C1'" "C2'"  SING N N 25 
LAK "C1'" "O1'"  SING N N 26 
LAK "C1'" "O5'"  SING N N 27 
LAK "C1'" "H1'"  SING N N 28 
LAK "C2'" "C3'"  SING N N 29 
LAK "C2'" "O2'"  SING N N 30 
LAK "C2'" "H2'"  SING N N 31 
LAK "C3'" "C4'"  SING N N 32 
LAK "C3'" "O3'"  SING N N 33 
LAK "C3'" "H3'"  SING N N 34 
LAK "C4'" "C5'"  SING N N 35 
LAK "C4'" "O4'"  SING N N 36 
LAK "C4'" "H4'"  SING N N 37 
LAK "C5'" "C6'"  SING N N 38 
LAK "C5'" "O5'"  SING N N 39 
LAK "C5'" "H5'"  SING N N 40 
LAK "C6'" "H6'1" SING N N 41 
LAK "C6'" "H6'2" SING N N 42 
LAK "O1'" "HO1'" SING N N 43 
LAK "O2'" "HO2'" SING N N 44 
LAK "O3'" "HO3'" SING N N 45 
LAK "O4'" "HO4'" 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 
LAK SMILES           ACDLabs              10.04 O(CC1OC(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO                                                                                               
LAK InChI            InChI                1.02b InChI=1/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 
LAK InChIKey         InChI                1.02b DLRVVLDZNNYCBX-URLJEOCPBQ                                                                                                               
LAK SMILES_CANONICAL CACTVS               3.341 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                                                   
LAK SMILES           CACTVS               3.341 OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                   
LAK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 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                                           
LAK SMILES           "OpenEye OEToolkits" 1.5.0 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 
LAK "SYSTEMATIC NAME" ACDLabs              10.04 6-O-beta-D-galactopyranosyl-beta-D-mannopyranose                                                                 
LAK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 
# 
