data_DDA
# 
_chem_comp.id                                    DDA 
_chem_comp.name                                  2,6-DIDEOXY-BETA-D-GLUCOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,6-DIDEOXY-BETA-D-MANNOSE 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        148.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DDA 
_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        1EKH 
_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 
DDA C1  C1  C 0 1 N N R -6.293  -1.061 1.339  1.631  -0.142 -0.336 C1  DDA 1  
DDA C2  C2  C 0 1 N N N -7.109  -1.494 0.141  0.838  -1.361 0.140  C2  DDA 2  
DDA C3  C3  C 0 1 N N R -8.191  -0.491 -0.234 -0.627 -1.201 -0.284 C3  DDA 3  
DDA C4  C4  C 0 1 N N S -8.933  0.021  0.999  -1.139 0.150  0.226  C4  DDA 4  
DDA C5  C5  C 0 1 N N R -7.921  0.441  2.035  -0.197 1.255  -0.257 C5  DDA 5  
DDA C6  C6  C 0 1 N N N -8.521  0.972  3.289  -0.720 2.613  0.218  C6  DDA 6  
DDA O5  O5  O 0 1 N Y N -7.219  -0.743 2.382  1.110  1.040  0.271  O5  DDA 7  
DDA O1  O1  O 0 1 N N N -5.597  -2.222 1.779  3.003  -0.298 0.029  O1  DDA 8  
DDA O3  O3  O 0 1 N N N -9.204  -1.207 -0.985 -1.407 -2.257 0.279  O3  DDA 9  
DDA O4  O4  O 0 1 N N N -9.828  1.095  0.699  -2.454 0.386  -0.282 O4  DDA 10 
DDA H1  H1  H 0 1 N N N -5.625  -0.219 1.103  1.551  -0.058 -1.419 H1  DDA 11 
DDA H21 1H2 H 0 1 N N N -7.609  -2.438 0.404  1.251  -2.264 -0.310 H21 DDA 12 
DDA H22 2H2 H 0 1 N N N -6.430  -1.608 -0.717 0.897  -1.434 1.226  H22 DDA 13 
DDA H3  H3  H 0 1 N N N -7.711  0.337  -0.777 -0.698 -1.234 -1.371 H3  DDA 14 
DDA H4  H4  H 0 1 N N N -9.558  -0.797 1.388  -1.166 0.142  1.316  H4  DDA 15 
DDA H5  H5  H 0 1 N N N -7.304  1.246  1.609  -0.155 1.244  -1.346 H5  DDA 16 
DDA H61 1H6 H 0 1 N N N -9.275  0.264  3.663  -0.051 3.401  -0.128 H61 DDA 17 
DDA H62 2H6 H 0 1 N N N -8.998  1.942  3.085  -1.718 2.780  -0.187 H62 DDA 18 
DDA H63 3H6 H 0 1 N N N -7.734  1.103  4.046  -0.763 2.625  1.307  H63 DDA 19 
DDA HO1 HO1 H 0 1 N N N -4.674  -2.020 1.877  3.469  0.487  -0.291 HO1 DDA 20 
DDA HO3 HO3 H 0 1 N N N -9.959  -1.364 -0.430 -1.041 -3.086 -0.059 HO3 DDA 21 
DDA HO4 HO4 H 0 1 N N N -10.714 0.760  0.632  -3.011 -0.336 0.040  HO4 DDA 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 
DDA C1 C2  SING N N 1  
DDA C1 O5  SING N N 2  
DDA C1 O1  SING N N 3  
DDA C1 H1  SING N N 4  
DDA C2 C3  SING N N 5  
DDA C2 H21 SING N N 6  
DDA C2 H22 SING N N 7  
DDA C3 C4  SING N N 8  
DDA C3 O3  SING N N 9  
DDA C3 H3  SING N N 10 
DDA C4 C5  SING N N 11 
DDA C4 O4  SING N N 12 
DDA C4 H4  SING N N 13 
DDA C5 C6  SING N N 14 
DDA C5 O5  SING N N 15 
DDA C5 H5  SING N N 16 
DDA C6 H61 SING N N 17 
DDA C6 H62 SING N N 18 
DDA C6 H63 SING N N 19 
DDA O1 HO1 SING N N 20 
DDA O3 HO3 SING N N 21 
DDA O4 HO4 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 
DDA SMILES           ACDLabs              10.04 OC1C(OC(O)CC1O)C                                                         
DDA InChI            InChI                1.02b InChI=1/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1 
DDA InChIKey         InChI                1.02b FDWRIIDFYSUTDP-KVTDHHQDBY                                                
DDA SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O                                      
DDA SMILES           CACTVS               3.341 C[CH]1O[CH](O)C[CH](O)[CH]1O                                             
DDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)O)O                                    
DDA SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)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 
DDA "SYSTEMATIC NAME" ACDLabs              10.04 2,6-dideoxy-beta-D-arabino-hexopyranose 
DDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4R,5S,6R)-6-methyloxane-2,4,5-triol 
# 
