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                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_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       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1JZ8
_chem_comp.pdbx_subcomponent_list               "BGC GAL"
_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_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_component_id
_chem_comp_atom.pdbx_ordinal
LAK  "C2'"  C8   C  0  1  N  N  R  -19.000  -26.868  -25.537  -4.697   0.386  -0.149  BGC  1  C2    polymer  1   1  
LAK  "C3'"  C9   C  0  1  N  N  S  -19.452  -28.035  -26.422  -4.244  -0.997   0.329  BGC  1  C3    polymer  1   2  
LAK  "C4'"  C10  C  0  1  N  N  S  -18.324  -28.664  -27.274  -2.851  -1.289  -0.236  BGC  1  C4    polymer  1   3  
LAK  "C5'"  C11  C  0  1  N  N  R  -16.963  -28.585  -26.603  -1.889  -0.180   0.199  BGC  1  C5    polymer  1   4  
LAK  "C6'"  C12  C  0  1  N  N  N  -15.877  -28.797  -27.550  -0.509  -0.433  -0.411  BGC  1  C6    polymer  1   5  
LAK  "C1'"  C7   C  0  1  N  N  R  -17.618  -27.096  -24.959  -3.664   1.431   0.282  BGC  1  C1    polymer  1   6  
LAK  "O1'"  O7   O  0  1  N  N  N  -17.180  -25.956  -24.276  -4.052   2.715  -0.209  BGC  1  O1    polymer  1   7  
LAK  "O2'"  O8   O  0  1  N  N  N  -19.912  -26.675  -24.451  -5.965   0.701   0.430  BGC  1  O2    polymer  1   8  
LAK  "O3'"  O9   O  0  1  N  N  N  -20.553  -27.616  -27.241  -5.166  -1.987  -0.131  BGC  1  O3    polymer  1   9  
LAK  "O4'"  O10  O  0  1  N  N  N  -18.623  -30.060  -27.489  -2.388  -2.546   0.262  BGC  1  O4    polymer  1  10  
LAK  "O5'"  O11  O  0  1  N  N  N  -16.754  -27.275  -26.031  -2.385   1.082  -0.251  BGC  1  O5    polymer  1  11  
LAK  O1     O1   O  0  1  N  N  N  -14.670  -28.944  -26.773   0.417   0.535   0.087  BGC  1  O6    polymer  1  12  
LAK  C1     C1   C  0  1  N  N  R  -13.529  -28.673  -27.527   1.743   0.387  -0.424  GAL  2  C1    polymer  1  13  
LAK  C2     C2   C  0  1  N  N  R  -12.349  -28.704  -26.621   2.614   1.543   0.075  GAL  2  C2    polymer  1  14  
LAK  C3     C3   C  0  1  N  N  S  -11.020  -28.513  -27.379   4.048   1.345  -0.426  GAL  2  C3    polymer  1  15  
LAK  C4     C4   C  0  1  N  N  R  -10.936  -29.534  -28.505   4.561  -0.018   0.051  GAL  2  C4    polymer  1  16  
LAK  C5     C5   C  0  1  N  N  R  -12.268  -29.511  -29.352   3.614  -1.113  -0.447  GAL  2  C5    polymer  1  17  
LAK  C6     C6   C  0  1  N  N  N  -12.373  -30.569  -30.477   4.086  -2.471   0.075  GAL  2  C6    polymer  1  18  
LAK  O2     O2   O  0  1  N  N  N  -12.523  -27.539  -25.734   2.100   2.779  -0.424  GAL  2  O2    polymer  1  19  
LAK  O3     O3   O  0  1  N  N  N   -9.995  -28.857  -26.385   4.884   2.380   0.096  GAL  2  O3    polymer  1  20  
LAK  O4     O4   O  0  1  N  N  N  -10.943  -30.882  -27.842   4.605  -0.038   1.479  GAL  2  O4    polymer  1  21  
LAK  O5     O5   O  0  1  N  N  N  -13.415  -29.709  -28.502   2.293  -0.852   0.029  GAL  2  O5    polymer  1  22  
LAK  O6     O6   O  0  1  N  N  N  -11.251  -30.422  -31.350   3.273  -3.506  -0.483  GAL  2  O6    polymer  1  23  
LAK  H13    H13  H  0  1  N  N  N  -18.971  -25.960  -26.157  -4.784   0.387  -1.236  BGC  1  H2    polymer  1  24  
LAK  H14    H14  H  0  1  N  N  N  -19.813  -28.824  -25.746  -4.207  -1.011   1.418  BGC  1  H3    polymer  1  25  
LAK  H15    H15  H  0  1  N  N  N  -18.278  -28.137  -28.238  -2.899  -1.323  -1.324  BGC  1  H4    polymer  1  26  
LAK  H16    H16  H  0  1  N  N  N  -16.915  -29.347  -25.811  -1.811  -0.173   1.286  BGC  1  H5    polymer  1  27  
LAK  H17    H17  H  0  1  N  N  N  -15.790  -27.933  -28.226  -0.571  -0.352  -1.497  BGC  1  H6C1  polymer  1  28  
LAK  H18    H18  H  0  1  N  N  N  -16.061  -29.707  -28.140  -0.170  -1.433  -0.141  BGC  1  H6C2  polymer  1  29  
LAK  H12    H12  H  0  1  N  N  N  -17.633  -27.977  -24.300  -3.609   1.459   1.370  BGC  1  H1    polymer  1  30  
LAK  H19    H19  H  0  1  N  N  N  -17.747  -25.796  -23.530  -3.441   3.427   0.027  BGC  1  HA    polymer  1  31  
LAK  H20    H20  H  0  1  N  N  N  -19.617  -25.949  -23.914  -6.311   1.566   0.174  BGC  1  HB    polymer  1  32  
LAK  H21    H21  H  0  1  N  N  N  -21.229  -27.235  -26.693  -6.071  -1.859   0.185  BGC  1  HC    polymer  1  33  
LAK  H22    H22  H  0  1  N  N  N  -19.471  -30.142  -27.909  -2.950  -3.295   0.024  BGC  1  HD    polymer  1  34  
LAK  H1     H1   H  0  1  N  N  N  -13.599  -27.689  -28.013   1.716   0.396  -1.513  GAL  2  H1    polymer  1  35  
LAK  H2     H2   H  0  1  N  N  N  -12.323  -29.640  -26.043   2.608   1.559   1.165  GAL  2  H2    polymer  1  36  
LAK  H3     H3   H  0  1  N  N  N  -10.916  -27.484  -27.754   4.061   1.380  -1.515  GAL  2  H3    polymer  1  37  
LAK  H4     H4   H  0  1  N  N  N  -10.052  -29.381  -29.142   5.561  -0.190  -0.347  GAL  2  H4    polymer  1  38  
LAK  H5     H5   H  0  1  N  N  N  -12.339  -28.519  -29.821   3.612  -1.124  -1.537  GAL  2  H5    polymer  1  39  
LAK  H6     H6   H  0  1  N  N  N  -13.304  -30.417  -31.042   5.125  -2.631  -0.213  GAL  2  H61   polymer  1  40  
LAK  H7     H7   H  0  1  N  N  N  -12.371  -31.578  -30.038   4.003  -2.491   1.162  GAL  2  H62   polymer  1  41  
LAK  H8     H8   H  0  1  N  N  N  -11.798  -27.495  -25.122   1.192   2.967  -0.149  GAL  2  HO2   polymer  1  42  
LAK  H9     H9   H  0  1  N  N  N  -10.026  -28.233  -25.669   4.613   3.271  -0.162  GAL  2  HO3   polymer  1  43  
LAK  H10    H10  H  0  1  N  N  N  -10.164  -30.976  -27.307   5.183   0.635   1.864  GAL  2  HO4   polymer  1  44  
LAK  H11    H11  H  0  1  N  N  N  -11.304  -31.067  -32.046   3.516  -4.396  -0.195  GAL  2  HO6   polymer  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
LAK  O6     C6     SING  N  N   1  
LAK  C6     C5     SING  N  N   2  
LAK  C5     C4     SING  N  N   3  
LAK  C5     O5     SING  N  N   4  
LAK  C4     O4     SING  N  N   5  
LAK  C4     C3     SING  N  N   6  
LAK  O5     C1     SING  N  N   7  
LAK  "C6'"  O1     SING  N  N   8  
LAK  "C6'"  "C5'"  SING  N  N   9  
LAK  C1     O1     SING  N  N  10  
LAK  C1     C2     SING  N  N  11  
LAK  "O4'"  "C4'"  SING  N  N  12  
LAK  C3     C2     SING  N  N  13  
LAK  C3     O3     SING  N  N  14  
LAK  "C4'"  "C5'"  SING  N  N  15  
LAK  "C4'"  "C3'"  SING  N  N  16  
LAK  "O3'"  "C3'"  SING  N  N  17  
LAK  C2     O2     SING  N  N  18  
LAK  "C5'"  "O5'"  SING  N  N  19  
LAK  "C3'"  "C2'"  SING  N  N  20  
LAK  "O5'"  "C1'"  SING  N  N  21  
LAK  "C2'"  "C1'"  SING  N  N  22  
LAK  "C2'"  "O2'"  SING  N  N  23  
LAK  "C1'"  "O1'"  SING  N  N  24  
LAK  C1     H1     SING  N  N  25  
LAK  C2     H2     SING  N  N  26  
LAK  C3     H3     SING  N  N  27  
LAK  C4     H4     SING  N  N  28  
LAK  C5     H5     SING  N  N  29  
LAK  C6     H6     SING  N  N  30  
LAK  C6     H7     SING  N  N  31  
LAK  O2     H8     SING  N  N  32  
LAK  O3     H9     SING  N  N  33  
LAK  O4     H10    SING  N  N  34  
LAK  O6     H11    SING  N  N  35  
LAK  "C1'"  H12    SING  N  N  36  
LAK  "C2'"  H13    SING  N  N  37  
LAK  "C3'"  H14    SING  N  N  38  
LAK  "C4'"  H15    SING  N  N  39  
LAK  "C5'"  H16    SING  N  N  40  
LAK  "C6'"  H17    SING  N  N  41  
LAK  "C6'"  H18    SING  N  N  42  
LAK  "O1'"  H19    SING  N  N  43  
LAK  "O2'"  H20    SING  N  N  44  
LAK  "O3'"  H21    SING  N  N  45  
LAK  "O4'"  H22    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               12.01  "O(CC1OC(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO"  
LAK  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"  
LAK  InChIKey          InChI                 1.03   DLRVVLDZNNYCBX-VHBGUFLRSA-N  
LAK  SMILES_CANONICAL  CACTVS                3.370  "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                3.370  "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"  1.7.6  "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"  1.7.6  "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               12.01  6-O-beta-D-galactopyranosyl-beta-D-glucopyranose  
LAK  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LAK  "Create component"    2001-10-02  RCSB  
LAK  "Modify descriptor"   2011-06-04  RCSB  
LAK  "Other modification"  2012-02-29  RCSB  
LAK  "Other modification"  2020-07-03  RCSB  
LAK  "Obsolete component"  2020-07-17  RCSB  
##
