data_BGC
# 
_chem_comp.id                                    BGC 
_chem_comp.name                                  BETA-D-GLUCOSE 
_chem_comp.type                                  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                     2002-01-22 
_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                        180.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BGC 
_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        1GU3 
_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 
BGC C2   C2   C 0 1 N N R -10.996 33.341 27.027 0.299  -0.225 -1.588 C2   BGC 1  
BGC C3   C3   C 0 1 N N S -12.038 32.592 26.187 -1.068 0.230  -1.069 C3   BGC 2  
BGC C4   C4   C 0 1 N N S -11.494 31.246 25.653 -1.231 -0.257 0.374  C4   BGC 3  
BGC C5   C5   C 0 1 N N R -10.708 30.453 26.718 -0.032 0.215  1.198  C5   BGC 4  
BGC C6   C6   C 0 1 N N N -9.957  29.291 26.064 -0.203 -0.236 2.650  C6   BGC 5  
BGC C1   C1   C 0 1 N N R -10.467 32.372 28.084 1.383  0.243  -0.616 C1   BGC 6  
BGC O1   O1   O 0 1 N Y N -9.562  33.031 28.945 2.665  -0.152 -1.108 O1   BGC 7  
BGC O2   O2   O 0 1 N N N -11.604 34.434 27.662 0.536  0.340  -2.878 O2   BGC 8  
BGC O3   O3   O 0 1 N N N -12.595 33.387 25.141 -2.101 -0.324 -1.886 O3   BGC 9  
BGC O4   O4   O 0 1 N N N -12.566 30.471 25.149 -2.434 0.280  0.927  O4   BGC 10 
BGC O5   O5   O 0 1 N N N -9.808  31.290 27.452 1.167  -0.342 0.666  O5   BGC 11 
BGC O6   O6   O 0 1 N N N -9.968  28.157 26.895 0.914  0.206  3.422  O6   BGC 12 
BGC H2   H2   H 0 1 N N N -10.161 33.692 26.377 0.318  -1.313 -1.659 H2   BGC 13 
BGC H3   H3   H 0 1 N N N -12.878 32.342 26.876 -1.126 1.318  -1.097 H3   BGC 14 
BGC H4   H4   H 0 1 N N N -10.801 31.466 24.807 -1.279 -1.346 0.388  H4   BGC 15 
BGC H5   H5   H 0 1 N N N -11.443 30.024 27.439 0.026  1.303  1.162  H5   BGC 16 
BGC H6C1 1H6C H 0 0 N N N -8.920  29.581 25.776 -0.261 -1.324 2.687  H6C1 BGC 17 
BGC H6C2 2H6C H 0 0 N N N -10.356 29.062 25.049 -1.119 0.190  3.058  H6C2 BGC 18 
BGC H1   H1   H 0 1 N N N -11.322 31.980 28.682 1.347  1.329  -0.529 H1   BGC 19 
BGC HA   HA   H 0 1 N N N -9.233  32.429 29.602 3.319  0.165  -0.471 HA   BGC 20 
BGC HB   HB   H 0 1 N N N -11.933 35.036 27.005 1.408  0.033  -3.163 HB   BGC 21 
BGC HC   HC   H 0 1 N N N -13.240 32.923 24.621 -1.951 -0.001 -2.785 HC   BGC 22 
BGC HD   HD   H 0 1 N N N -12.232 29.644 24.821 -3.162 -0.035 0.375  HD   BGC 23 
BGC H6   H6   H 0 1 N N N -9.502  27.436 26.489 0.767  -0.098 4.328  H6   BGC 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 
BGC C2 C3   SING N N 1  
BGC C2 C1   SING N N 2  
BGC C2 O2   SING N N 3  
BGC C2 H2   SING N N 4  
BGC C3 C4   SING N N 5  
BGC C3 O3   SING N N 6  
BGC C3 H3   SING N N 7  
BGC C4 C5   SING N N 8  
BGC C4 O4   SING N N 9  
BGC C4 H4   SING N N 10 
BGC C5 C6   SING N N 11 
BGC C5 O5   SING N N 12 
BGC C5 H5   SING N N 13 
BGC C6 O6   SING N N 14 
BGC C6 H6C1 SING N N 15 
BGC C6 H6C2 SING N N 16 
BGC C1 O1   SING N N 17 
BGC C1 O5   SING N N 18 
BGC C1 H1   SING N N 19 
BGC O1 HA   SING N N 20 
BGC O2 HB   SING N N 21 
BGC O3 HC   SING N N 22 
BGC O4 HD   SING N N 23 
BGC O6 H6   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 
BGC SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1O)CO                                                           
BGC 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 
BGC InChIKey         InChI                1.02b WQZGKKKJIJFFOK-VFUOTHLCBI                                                      
BGC SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O                                    
BGC SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O                                            
BGC 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                                
BGC 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 
BGC "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-glucopyranose                                   
BGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 
# 
