data_LBT
# 
_chem_comp.id                                    LBT 
_chem_comp.name                                  LACTOSE 
_chem_comp.type                                  NON-POLYMER 
_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                     2004-07-13 
_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                     LBT 
_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        1W3A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
LBT C1     C1     C 0 1 N N S 56.347 15.425 -20.316 -0.482 0.085  -1.061 C1     LBT 1  
LBT C2     C2     C 0 1 N N R 57.154 16.694 -19.978 -1.288 0.742  -2.185 C2     LBT 2  
LBT C3     C3     C 0 1 N N S 57.330 16.967 -18.474 -1.152 -0.103 -3.456 C3     LBT 3  
LBT C4     C4     C 0 1 N N R 56.124 16.546 -17.634 0.338  -0.303 -3.753 C4     LBT 4  
LBT C5     C5     C 0 1 N N R 55.611 15.178 -18.071 1.020  -0.882 -2.511 C5     LBT 5  
LBT C6     C6     C 0 1 N N N 54.410 14.723 -17.244 2.502  -1.119 -2.808 C6     LBT 6  
LBT O1     O1     O 0 1 N N N 55.863 15.527 -21.654 -0.629 0.851  0.136  O1     LBT 7  
LBT O2     O2     O 0 1 N N N 58.436 16.625 -20.580 -2.663 0.819  -1.805 O2     LBT 8  
LBT O3     O3     O 0 1 N N N 57.585 18.343 -18.265 -1.775 0.572  -4.550 O3     LBT 9  
LBT O4     O4     O 0 1 N N N 55.100 17.505 -17.761 0.932  0.951  -4.088 O4     LBT 10 
LBT O5     O5     O 0 1 N N N 55.252 15.244 -19.436 0.895  0.031  -1.423 O5     LBT 11 
LBT O6     O6     O 0 1 N N N 54.809 14.374 -15.940 3.139  -1.662 -1.650 O6     LBT 12 
LBT "C1'"  "C1'"  C 0 1 N N S 55.859 12.607 -24.587 0.241  -0.273 4.001  "C1'"  LBT 13 
LBT "C2'"  "C2'"  C 0 1 N N R 54.468 13.031 -24.099 1.464  0.062  3.145  "C2'"  LBT 14 
LBT "C3'"  "C3'"  C 0 1 N N R 54.548 14.341 -23.333 1.011  0.855  1.915  "C3'"  LBT 15 
LBT "C4'"  "C4'"  C 0 1 N N S 55.839 14.382 -22.500 -0.088 0.064  1.199  "C4'"  LBT 16 
LBT "C5'"  "C5'"  C 0 1 N N R 57.071 14.365 -23.430 -1.195 -0.273 2.200  "C5'"  LBT 17 
LBT "C6'"  "C6'"  C 0 1 N N N 58.357 13.857 -22.757 -2.313 -1.037 1.487  "C6'"  LBT 18 
LBT "O1'"  "O1'"  O 0 1 N N N 55.797 11.795 -25.758 -0.411 0.936  4.392  "O1'"  LBT 19 
LBT "O2'"  "O2'"  O 0 1 N N N 53.519 13.139 -25.146 2.383  0.846  3.908  "O2'"  LBT 20 
LBT "O3'"  "O3'"  O 0 1 N N N 53.382 14.405 -22.545 2.116  1.048  1.030  "O3'"  LBT 21 
LBT "O5'"  "O5'"  O 0 1 N N N 56.840 13.649 -24.645 -0.666 -1.079 3.251  "O5'"  LBT 22 
LBT "O6'"  "O6'"  O 0 1 N N N 58.274 12.496 -22.385 -3.350 -1.344 2.421  "O6'"  LBT 23 
LBT H1     H1     H 0 1 N N N 57.020 14.539 -20.242 -0.853 -0.925 -0.892 H1     LBT 24 
LBT H2     H2     H 0 1 N N N 56.618 17.565 -20.421 -0.904 1.745  -2.371 H2     LBT 25 
LBT H3     H3     H 0 1 N N N 58.217 16.392 -18.119 -1.629 -1.071 -3.304 H3     LBT 26 
LBT H4     H4     H 0 1 N N N 56.433 16.489 -16.564 0.454  -0.996 -4.586 H4     LBT 27 
LBT H5     H5     H 0 1 N N N 56.431 14.432 -17.952 0.548  -1.828 -2.245 H5     LBT 28 
LBT H6C1   1H6C   H 0 0 N N N 53.855 13.894 -17.742 2.975  -0.174 -3.074 H6C1   LBT 29 
LBT H6C2   2H6C   H 0 0 N N N 53.599 15.488 -17.237 2.598  -1.819 -3.638 H6C2   LBT 30 
LBT HA     HA     H 0 1 N N N 58.933 17.407 -20.372 -2.701 1.353  -0.999 HA     LBT 31 
LBT HB     HB     H 0 1 N N N 57.694 18.512 -17.336 -2.705 0.687  -4.314 HB     LBT 32 
LBT HC     HC     H 0 1 N N N 54.351 17.243 -17.239 0.468  1.280  -4.870 HC     LBT 33 
LBT H6     H6     H 0 1 N N N 54.062 14.091 -15.426 4.069  -1.796 -1.880 H6     LBT 34 
LBT "H1'"  "H1'"  H 0 1 N N N 56.233 11.919 -23.793 0.559  -0.817 4.890  "H1'"  LBT 35 
LBT "H2'"  "H2'"  H 0 1 N N N 54.104 12.248 -23.393 1.950  -0.860 2.826  "H2'"  LBT 36 
LBT "H3'"  "H3'"  H 0 1 N N N 54.550 15.190 -24.056 0.620  1.824  2.228  "H3'"  LBT 37 
LBT "H4'"  "H4'"  H 0 1 N N N 55.871 13.471 -21.858 0.329  -0.857 0.793  "H4'"  LBT 38 
LBT "H5'"  "H5'"  H 0 1 N N N 57.263 15.425 -23.719 -1.596 0.649  2.618  "H5'"  LBT 39 
LBT "H6'1" "1H6'" H 0 0 N N N 58.632 14.495 -21.885 -2.718 -0.422 0.684  "H6'1" LBT 40 
LBT "H6'2" "2H6'" H 0 0 N N N 59.247 14.042 -23.402 -1.913 -1.961 1.071  "H6'2" LBT 41 
LBT HD     HD     H 0 1 N N N 56.659 11.532 -26.060 -1.174 0.681  4.928  HD     LBT 42 
LBT HE     HE     H 0 1 N N N 52.658 13.402 -24.844 2.642  0.311  4.671  HE     LBT 43 
LBT HF     HF     H 0 1 N N N 52.584 14.380 -23.060 2.783  1.549  1.520  HF     LBT 44 
LBT "H6'"  "H6'"  H 0 1 N N N 59.069 12.182 -21.969 -4.033 -1.824 1.932  "H6'"  LBT 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 
LBT C1    C2     SING N N 1  
LBT C1    O1     SING N N 2  
LBT C1    O5     SING N N 3  
LBT C1    H1     SING N N 4  
LBT C2    C3     SING N N 5  
LBT C2    O2     SING N N 6  
LBT C2    H2     SING N N 7  
LBT C3    C4     SING N N 8  
LBT C3    O3     SING N N 9  
LBT C3    H3     SING N N 10 
LBT C4    C5     SING N N 11 
LBT C4    O4     SING N N 12 
LBT C4    H4     SING N N 13 
LBT C5    C6     SING N N 14 
LBT C5    O5     SING N N 15 
LBT C5    H5     SING N N 16 
LBT C6    O6     SING N N 17 
LBT C6    H6C1   SING N N 18 
LBT C6    H6C2   SING N N 19 
LBT O1    "C4'"  SING N N 20 
LBT O2    HA     SING N N 21 
LBT O3    HB     SING N N 22 
LBT O4    HC     SING N N 23 
LBT O6    H6     SING N N 24 
LBT "C1'" "C2'"  SING N N 25 
LBT "C1'" "O1'"  SING N N 26 
LBT "C1'" "O5'"  SING N N 27 
LBT "C1'" "H1'"  SING N N 28 
LBT "C2'" "C3'"  SING N N 29 
LBT "C2'" "O2'"  SING N N 30 
LBT "C2'" "H2'"  SING N N 31 
LBT "C3'" "C4'"  SING N N 32 
LBT "C3'" "O3'"  SING N N 33 
LBT "C3'" "H3'"  SING N N 34 
LBT "C4'" "C5'"  SING N N 35 
LBT "C4'" "H4'"  SING N N 36 
LBT "C5'" "C6'"  SING N N 37 
LBT "C5'" "O5'"  SING N N 38 
LBT "C5'" "H5'"  SING N N 39 
LBT "C6'" "O6'"  SING N N 40 
LBT "C6'" "H6'1" SING N N 41 
LBT "C6'" "H6'2" SING N N 42 
LBT "O1'" HD     SING N N 43 
LBT "O2'" HE     SING N N 44 
LBT "O3'" HF     SING N N 45 
LBT "O6'" "H6'"  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 
LBT SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO                                                                                                
LBT 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 
LBT InChIKey         InChI                1.02b GUBGYTABKSRVRQ-XLOQQCSPBD                                                                                                                
LBT 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                                                     
LBT 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                                                                    
LBT 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                                               
LBT 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 
LBT "SYSTEMATIC NAME" ACDLabs              10.04 4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose                                                                        
LBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol 
# 
