data_LAT
# 
_chem_comp.id                                    LAT 
_chem_comp.name                                  LACTOSE 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                     LAT 
_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        1DLL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
LAT C1     C1     C 0 1 N N S 24.303 15.400 77.362 -0.482 0.116  -1.129 C1     LAT 1  
LAT C2     C2     C 0 1 N N R 24.409 14.955 75.927 -1.232 0.711  -2.323 C2     LAT 2  
LAT C3     C3     C 0 1 N N S 23.175 15.384 75.136 -1.045 -0.205 -3.537 C3     LAT 3  
LAT C4     C4     C 0 1 N N R 21.957 14.835 75.867 0.455  -0.428 -3.754 C4     LAT 4  
LAT C5     C5     C 0 1 N N R 21.929 15.374 77.289 1.077  -0.938 -2.452 C5     LAT 5  
LAT C6     C6     C 0 1 N N N 20.745 14.816 78.048 2.569  -1.198 -2.669 C6     LAT 6  
LAT O1     O1     O 0 1 N N N 25.347 14.809 78.097 -0.677 0.949  0.015  O1     LAT 7  
LAT O2     O2     O 0 1 N N N 25.601 15.386 75.280 -2.623 0.816  -2.010 O2     LAT 8  
LAT O3     O3     O 0 1 N N N 23.272 14.957 73.786 -1.614 0.410  -4.694 O3     LAT 9  
LAT O4     O4     O 0 1 N N N 22.027 13.423 75.959 1.072  0.804  -4.133 O4     LAT 10 
LAT O5     O5     O 0 1 N N N 23.113 14.938 77.987 0.910  0.036  -1.424 O5     LAT 11 
LAT O6     O6     O 0 1 N N N 20.907 15.096 79.425 3.150  -1.677 -1.455 O6     LAT 12 
LAT "C1'"  "C1'"  C 0 1 N N R 27.195 15.055 81.755 0.011  0.041  3.973  "C1'"  LAT 13 
LAT "C2'"  "C2'"  C 0 1 N N R 25.680 15.187 81.860 1.274  0.323  3.156  "C2'"  LAT 14 
LAT "C3'"  "C3'"  C 0 1 N N R 25.055 14.764 80.516 0.882  1.047  1.863  "C3'"  LAT 15 
LAT "C4'"  "C4'"  C 0 1 N N S 25.709 15.482 79.329 -0.190 0.221  1.144  "C4'"  LAT 16 
LAT "C5'"  "C5'"  C 0 1 N N R 27.233 15.429 79.387 -1.342 -0.054 2.112  "C5'"  LAT 17 
LAT "C6'"  "C6'"  C 0 1 N N N 27.890 16.349 78.374 -2.432 -0.852 1.394  "C6'"  LAT 18 
LAT "O1'"  "O1'"  O 0 1 N Y N 27.785 15.504 82.930 0.370  -0.607 5.194  "O1'"  LAT 19 
LAT "O2'"  "O2'"  O 0 1 N N N 25.147 14.351 82.853 2.163  1.145  3.914  "O2'"  LAT 20 
LAT "O3'"  "O3'"  O 0 1 N N N 23.661 14.972 80.608 2.027  1.185  1.020  "O3'"  LAT 21 
LAT "O5'"  "O5'"  O 0 1 N N N 27.668 15.866 80.680 -0.866 -0.801 3.230  "O5'"  LAT 22 
LAT "O6'"  "O6'"  O 0 1 N N N 28.766 15.614 77.533 -3.512 -1.102 2.295  "O6'"  LAT 23 
LAT H1     H1     H 0 1 N N N 24.329 16.514 77.351 -0.867 -0.881 -0.920 H1     LAT 24 
LAT H2     H2     H 0 1 N N N 24.460 13.841 75.952 -0.834 1.700  -2.548 H2     LAT 25 
LAT H3     H3     H 0 1 N N N 23.084 16.494 75.081 -1.535 -1.161 -3.353 H3     LAT 26 
LAT H4     H4     H 0 1 N N N 21.048 15.143 75.298 0.604  -1.167 -4.542 H4     LAT 27 
LAT H5     H5     H 0 1 N N N 21.867 16.485 77.233 0.587  -1.865 -2.156 H5     LAT 28 
LAT H61    1H6    H 0 1 N N N 19.772 15.188 77.650 3.060  -0.271 -2.966 H61    LAT 29 
LAT H62    2H6    H 0 1 N N N 20.588 13.729 77.851 2.698  -1.944 -3.453 H62    LAT 30 
LAT HO2    HO2    H 0 1 N N N 25.667 15.105 74.374 -2.693 1.394  -1.239 HO2    LAT 31 
LAT HO3    HO3    H 0 1 N N N 22.504 15.223 73.294 -2.553 0.542  -4.507 HO3    LAT 32 
LAT HO4    HO4    H 0 1 N N N 21.267 13.080 76.415 0.646  1.089  -4.952 HO4    LAT 33 
LAT HO6    HO6    H 0 1 N N N 20.163 14.745 79.901 4.089  -1.828 -1.635 HO6    LAT 34 
LAT "H1'"  "H1'"  H 0 1 N N N 27.455 13.985 81.578 -0.492 0.981  4.197  "H1'"  LAT 35 
LAT "H2'"  "H2'"  H 0 1 N N N 25.449 16.246 82.118 1.767  -0.617 2.911  "H2'"  LAT 36 
LAT "H3'"  "H3'"  H 0 1 N N N 25.243 13.683 80.317 0.484  2.033  2.103  "H3'"  LAT 37 
LAT "H4'"  "H4'"  H 0 1 N N N 25.356 16.539 79.370 0.239  -0.723 0.810  "H4'"  LAT 38 
LAT "H5'"  "H5'"  H 0 1 N N N 27.525 14.375 79.167 -1.756 0.892  2.459  "H5'"  LAT 39 
LAT "H6'1" "1H6'" H 0 0 N N N 27.137 16.925 77.787 -2.797 -0.282 0.539  "H6'1" LAT 40 
LAT "H6'2" "2H6'" H 0 0 N N N 28.407 17.205 78.865 -2.020 -1.800 1.048  "H6'2" LAT 41 
LAT "HO1'" "'HO1" H 0 0 N N N 28.729 15.421 82.864 -0.450 -0.766 5.678  "HO1'" LAT 42 
LAT "HO2'" "'HO2" H 0 0 N N N 24.202 14.433 82.918 2.384  0.653  4.716  "HO2'" LAT 43 
LAT "HO3'" "'HO3" H 0 0 N N N 23.275 14.711 79.779 2.674  1.710  1.510  "HO3'" LAT 44 
LAT "HO6'" "'HO6" H 0 0 N N N 29.177 16.189 76.899 -4.176 -1.606 1.804  "HO6'" LAT 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 
LAT C1    C2     SING N N 1  
LAT C1    O1     SING N N 2  
LAT C1    O5     SING N N 3  
LAT C1    H1     SING N N 4  
LAT C2    C3     SING N N 5  
LAT C2    O2     SING N N 6  
LAT C2    H2     SING N N 7  
LAT C3    C4     SING N N 8  
LAT C3    O3     SING N N 9  
LAT C3    H3     SING N N 10 
LAT C4    C5     SING N N 11 
LAT C4    O4     SING N N 12 
LAT C4    H4     SING N N 13 
LAT C5    C6     SING N N 14 
LAT C5    O5     SING N N 15 
LAT C5    H5     SING N N 16 
LAT C6    O6     SING N N 17 
LAT C6    H61    SING N N 18 
LAT C6    H62    SING N N 19 
LAT O1    "C4'"  SING N N 20 
LAT O2    HO2    SING N N 21 
LAT O3    HO3    SING N N 22 
LAT O4    HO4    SING N N 23 
LAT O6    HO6    SING N N 24 
LAT "C1'" "C2'"  SING N N 25 
LAT "C1'" "O1'"  SING N N 26 
LAT "C1'" "O5'"  SING N N 27 
LAT "C1'" "H1'"  SING N N 28 
LAT "C2'" "C3'"  SING N N 29 
LAT "C2'" "O2'"  SING N N 30 
LAT "C2'" "H2'"  SING N N 31 
LAT "C3'" "C4'"  SING N N 32 
LAT "C3'" "O3'"  SING N N 33 
LAT "C3'" "H3'"  SING N N 34 
LAT "C4'" "C5'"  SING N N 35 
LAT "C4'" "H4'"  SING N N 36 
LAT "C5'" "C6'"  SING N N 37 
LAT "C5'" "O5'"  SING N N 38 
LAT "C5'" "H5'"  SING N N 39 
LAT "C6'" "O6'"  SING N N 40 
LAT "C6'" "H6'1" SING N N 41 
LAT "C6'" "H6'2" SING N N 42 
LAT "O1'" "HO1'" SING N N 43 
LAT "O2'" "HO2'" SING N N 44 
LAT "O3'" "HO3'" SING N N 45 
LAT "O6'" "HO6'" 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 
LAT SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO                                                                                                
LAT 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 
LAT InChIKey         InChI                1.02b GUBGYTABKSRVRQ-DCSYEGIMBP                                                                                                                
LAT 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                                                      
LAT 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                                                                    
LAT 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                                                
LAT 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 
LAT "SYSTEMATIC NAME" ACDLabs              10.04 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose                                                                         
LAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol 
# 
