data_KBG
# 
_chem_comp.id                                    KBG 
_chem_comp.name                                  2-KETO-BETA-D-GLUCOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BETA-D-ARABINO-HEXOPYRANOS-2-ULOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-09 
_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                        178.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KBG 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
KBG OAK  OAK  O 0 1 N N N 11.326 12.929 18.436 0.889  2.443  -0.172 OAK  KBG 1  
KBG CAJ  CAJ  C 0 1 N N S 10.216 13.372 19.227 0.281  1.221  0.252  CAJ  KBG 2  
KBG CAI  CAI  C 0 1 N N S 10.547 14.763 19.694 -1.105 1.083  -0.396 CAI  KBG 3  
KBG OAL  OAL  O 0 1 N N N 11.496 14.612 20.646 -2.015 2.010  0.200  OAL  KBG 4  
KBG CAH  CAH  C 0 1 N N N 9.359  15.470 20.312 -1.580 -0.336 -0.149 CAH  KBG 5  
KBG OAG  OAG  O 0 1 N N N 9.556  16.228 21.262 -2.705 -0.562 0.227  OAG  KBG 6  
KBG CAB  CAB  C 0 1 N N R 7.990  15.200 19.739 -0.594 -1.458 -0.390 CAB  KBG 7  
KBG OAA  OAA  O 0 1 N N N 6.913  15.696 20.569 -1.149 -2.693 0.069  OAA  KBG 8  
KBG OAC  OAC  O 0 1 N N N 7.899  13.778 19.373 0.609  -1.178 0.327  OAC  KBG 9  
KBG CAD  CAD  C 0 1 N N R 8.922  13.343 18.444 1.147  0.038  -0.187 CAD  KBG 10 
KBG CAE  CAE  C 0 1 N N N 8.744  11.894 17.983 2.570  0.227  0.343  CAE  KBG 11 
KBG OAF  OAF  O 0 1 N N N 8.513  11.082 19.125 3.410  -0.811 -0.166 OAF  KBG 12 
KBG HOAK HOAK H 0 0 N N N 11.052 12.831 17.532 0.305  3.159  0.113  HOAK KBG 13 
KBG HAJ  HAJ  H 0 1 N N N 10.059 12.699 20.083 0.179  1.221  1.338  HAJ  KBG 14 
KBG HAI  HAI  H 0 1 N N N 10.871 15.372 18.837 -1.035 1.269  -1.468 HAI  KBG 15 
KBG HOAL HOAL H 0 0 N N N 12.353 14.577 20.237 -2.876 1.862  -0.215 HOAL KBG 16 
KBG HAB  HAB  H 0 1 N N N 7.857  15.783 18.816 -0.376 -1.530 -1.456 HAB  KBG 17 
KBG HOAA HOAA H 0 0 N N N 7.224  15.805 21.460 -0.485 -3.376 -0.096 HOAA KBG 18 
KBG HAD  HAD  H 0 1 N N N 8.888  13.992 17.556 1.170  -0.009 -1.275 HAD  KBG 19 
KBG HAE1 1HAE H 0 0 N N N 7.887  11.824 17.297 2.561  0.185  1.432  HAE1 KBG 20 
KBG HAE2 2HAE H 0 0 N N N 9.647  11.553 17.456 2.952  1.195  0.020  HAE2 KBG 21 
KBG HOAF HOAF H 0 0 N N N 8.461  10.171 18.861 4.295  -0.655 0.191  HOAF KBG 22 
# 
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 
KBG OAK CAJ  SING N N 1  
KBG OAK HOAK SING N N 2  
KBG CAJ CAI  SING N N 3  
KBG CAJ CAD  SING N N 4  
KBG CAJ HAJ  SING N N 5  
KBG CAI OAL  SING N N 6  
KBG CAI CAH  SING N N 7  
KBG CAI HAI  SING N N 8  
KBG OAL HOAL SING N N 9  
KBG CAH OAG  DOUB N N 10 
KBG CAH CAB  SING N N 11 
KBG CAB OAA  SING N N 12 
KBG CAB OAC  SING N N 13 
KBG CAB HAB  SING N N 14 
KBG OAA HOAA SING N N 15 
KBG OAC CAD  SING N N 16 
KBG CAD CAE  SING N N 17 
KBG CAD HAD  SING N N 18 
KBG CAE OAF  SING N N 19 
KBG CAE HAE1 SING N N 20 
KBG CAE HAE2 SING N N 21 
KBG OAF HOAF SING N N 22 
# 
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 
KBG SMILES           ACDLabs              10.04 O=C1C(O)OC(CO)C(O)C1O                                                             
KBG InChI            InChI                1.02b InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1 
KBG InChIKey         InChI                1.02b FYWIDDXZIOQEQU-KAQMDTKVBS                                                         
KBG SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O                                          
KBG SMILES           CACTVS               3.341 OC[CH]1O[CH](O)C(=O)[CH](O)[CH]1O                                                 
KBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O                                      
KBG SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(=O)C(O1)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 
KBG "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-arabino-hexopyranos-2-ulose                         
KBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-one 
# 
