data_GLB
# 
_chem_comp.id                                    GLB 
_chem_comp.name                                  BETA-D-GALACTOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O6" 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      GAL 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        180.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GLB 
_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        8ABP 
_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 
GLB C1  C1  C 0 1 N N R 14.251 56.493 55.038 1.384  0.161  -0.445 C1  GLB 1  
GLB C2  C2  C 0 1 N N R 12.851 57.069 54.733 0.328  -0.139 -1.512 C2  GLB 2  
GLB C3  C3  C 0 1 N N S 12.373 56.342 53.657 -0.975 0.575  -1.139 C3  GLB 3  
GLB C4  C4  C 0 1 N N R 13.273 56.392 52.347 -1.360 0.176  0.289  C4  GLB 4  
GLB C5  C5  C 0 1 N N R 14.690 56.011 52.768 -0.177 0.454  1.220  C5  GLB 5  
GLB C6  C6  C 0 1 N N N 15.723 56.285 51.684 -0.563 0.093  2.655  C6  GLB 6  
GLB O1  O1  O 0 1 N Y N 14.807 57.191 56.098 2.612  -0.476 -0.802 O1  GLB 7  
GLB O2  O2  O 0 1 N N N 11.973 56.846 55.849 0.785  0.328  -2.782 O2  GLB 8  
GLB O3  O3  O 0 1 N N N 10.995 56.644 53.158 -2.011 0.186  -2.044 O3  GLB 9  
GLB O4  O4  O 0 1 N N N 13.218 57.730 51.809 -1.686 -1.213 0.327  O4  GLB 10 
GLB O5  O5  O 0 1 N N N 15.085 56.824 53.899 0.945  -0.328 0.819  O5  GLB 11 
GLB O6  O6  O 0 1 N N N 17.018 55.788 52.051 0.539  0.355  3.526  O6  GLB 12 
GLB H1  H1  H 0 1 N N N 14.182 55.401 55.253 1.539  1.238  -0.383 H1  GLB 13 
GLB H2  H2  H 0 1 N N N 12.902 58.164 54.529 0.154  -1.214 -1.560 H2  GLB 14 
GLB H3  H3  H 0 1 N N N 12.385 55.345 54.156 -0.829 1.654  -1.193 H3  GLB 15 
GLB H4  H4  H 0 1 N N N 12.920 55.689 51.556 -2.221 0.762  0.612  H4  GLB 16 
GLB H5  H5  H 0 1 N N N 14.664 54.919 52.995 0.082  1.512  1.170  H5  GLB 17 
GLB H61 1H6 H 0 1 N N N 15.395 55.880 50.697 -0.823 -0.963 2.707  H61 GLB 18 
GLB H62 2H6 H 0 1 N N N 15.761 57.368 51.422 -1.420 0.693  2.963  H62 GLB 19 
GLB HO1 HO1 H 0 1 N N N 15.668 56.836 56.285 3.251  -0.259 -0.109 HO1 GLB 20 
GLB HO2 HO2 H 0 1 N N N 11.111 57.200 55.661 1.609  -0.141 -2.973 HO2 GLB 21 
GLB HO3 HO3 H 0 1 N N N 10.666 56.144 52.419 -1.720 0.444  -2.929 HO3 GLB 22 
GLB HO4 HO4 H 0 1 N N N 13.755 57.759 51.026 -2.430 -1.342 -0.276 HO4 GLB 23 
GLB HO6 HO6 H 0 1 N N N 17.662 55.959 51.374 0.254  0.114  4.418  HO6 GLB 24 
# 
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 
GLB C1 C2  SING N N 1  
GLB C1 O1  SING N N 2  
GLB C1 O5  SING N N 3  
GLB C1 H1  SING N N 4  
GLB C2 C3  SING N N 5  
GLB C2 O2  SING N N 6  
GLB C2 H2  SING N N 7  
GLB C3 C4  SING N N 8  
GLB C3 O3  SING N N 9  
GLB C3 H3  SING N N 10 
GLB C4 C5  SING N N 11 
GLB C4 O4  SING N N 12 
GLB C4 H4  SING N N 13 
GLB C5 C6  SING N N 14 
GLB C5 O5  SING N N 15 
GLB C5 H5  SING N N 16 
GLB C6 O6  SING N N 17 
GLB C6 H61 SING N N 18 
GLB C6 H62 SING N N 19 
GLB O1 HO1 SING N N 20 
GLB O2 HO2 SING N N 21 
GLB O3 HO3 SING N N 22 
GLB O4 HO4 SING N N 23 
GLB O6 HO6 SING N N 24 
# 
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 
GLB SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1O)CO                                                           
GLB InChI            InChI                1.02b InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 
GLB InChIKey         InChI                1.02b WQZGKKKJIJFFOK-FPRJBGLDBO                                                      
GLB SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O                                     
GLB SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O                                            
GLB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O                               
GLB SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)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 
GLB "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-galactopyranose                                 
GLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 
# 
