data_GAL
# 
_chem_comp.id                                    GAL 
_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                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         GLB 
_chem_comp.formula_weight                        180.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GAL 
_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        2SBA 
_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 
GAL C1  C1  C 0 1 N N R 4.917 90.579 82.825 1.384  0.161  -0.445 C1  GAL 1  
GAL C2  C2  C 0 1 N N R 4.266 91.826 82.131 0.328  -0.139 -1.512 C2  GAL 2  
GAL C3  C3  C 0 1 N N S 4.688 91.932 80.680 -0.975 0.575  -1.139 C3  GAL 3  
GAL C4  C4  C 0 1 N N R 6.237 91.798 80.545 -1.360 0.176  0.289  C4  GAL 4  
GAL C5  C5  C 0 1 N N R 6.741 90.512 81.139 -0.177 0.454  1.220  C5  GAL 5  
GAL C6  C6  C 0 1 N N N 8.268 90.598 81.059 -0.563 0.093  2.655  C6  GAL 6  
GAL O1  O1  O 0 1 N Y N 5.162 90.127 84.186 2.612  -0.476 -0.802 O1  GAL 7  
GAL O2  O2  O 0 1 N N N 2.834 91.865 82.221 0.785  0.328  -2.782 O2  GAL 8  
GAL O3  O3  O 0 1 N N N 4.152 93.123 80.095 -2.011 0.186  -2.044 O3  GAL 9  
GAL O4  O4  O 0 1 N N N 6.919 92.828 81.225 -1.686 -1.213 0.327  O4  GAL 10 
GAL O5  O5  O 0 1 N N N 6.348 90.446 82.531 0.945  -0.328 0.819  O5  GAL 11 
GAL O6  O6  O 0 1 N N N 9.020 89.410 81.129 0.539  0.355  3.526  O6  GAL 12 
GAL H1  H1  H 0 1 N N N 3.991 90.079 82.453 1.539  1.238  -0.383 H1  GAL 13 
GAL H2  H2  H 0 1 N N N 4.648 92.704 82.701 0.154  -1.214 -1.560 H2  GAL 14 
GAL H3  H3  H 0 1 N N N 4.261 91.081 80.098 -0.829 1.654  -1.193 H3  GAL 15 
GAL H4  H4  H 0 1 N N N 6.434 91.842 79.448 -2.221 0.762  0.612  H4  GAL 16 
GAL H5  H5  H 0 1 N N N 6.337 89.618 80.608 0.082  1.512  1.170  H5  GAL 17 
GAL H61 1H6 H 0 1 N N N 8.549 91.147 80.130 -0.823 -0.963 2.707  H61 GAL 18 
GAL H62 2H6 H 0 1 N N N 8.630 91.300 81.845 -1.420 0.693  2.963  H62 GAL 19 
GAL HO1 HO1 H 0 1 N N N 5.556 89.371 84.606 3.251  -0.259 -0.109 HO1 GAL 20 
GAL HO2 HO2 H 0 1 N N N 2.439 92.620 81.800 1.609  -0.141 -2.973 HO2 GAL 21 
GAL HO3 HO3 H 0 1 N N N 4.416 93.189 79.185 -1.720 0.444  -2.929 HO3 GAL 22 
GAL HO4 HO4 H 0 1 N N N 7.861 92.746 81.142 -2.430 -1.342 -0.276 HO4 GAL 23 
GAL HO6 HO6 H 0 1 N N N 9.967 89.463 81.079 0.254  0.114  4.418  HO6 GAL 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 
GAL C1 C2  SING N N 1  
GAL C1 O1  SING N N 2  
GAL C1 O5  SING N N 3  
GAL C1 H1  SING N N 4  
GAL C2 C3  SING N N 5  
GAL C2 O2  SING N N 6  
GAL C2 H2  SING N N 7  
GAL C3 C4  SING N N 8  
GAL C3 O3  SING N N 9  
GAL C3 H3  SING N N 10 
GAL C4 C5  SING N N 11 
GAL C4 O4  SING N N 12 
GAL C4 H4  SING N N 13 
GAL C5 C6  SING N N 14 
GAL C5 O5  SING N N 15 
GAL C5 H5  SING N N 16 
GAL C6 O6  SING N N 17 
GAL C6 H61 SING N N 18 
GAL C6 H62 SING N N 19 
GAL O1 HO1 SING N N 20 
GAL O2 HO2 SING N N 21 
GAL O3 HO3 SING N N 22 
GAL O4 HO4 SING N N 23 
GAL 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 
GAL SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1O)CO                                                           
GAL 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 
GAL InChIKey         InChI                1.02b WQZGKKKJIJFFOK-FPRJBGLDBO                                                      
GAL SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O                                     
GAL SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O                                            
GAL 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                               
GAL 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 
GAL "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-galactopyranose                                 
GAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 
# 
