data_DDB
# 
_chem_comp.id                                    DDB 
_chem_comp.name                                  3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-09 
_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                      MDA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        162.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DDB 
_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        1BP8 
_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 
DDB O5   O5   O 0 1 N N N 6.093 8.958 16.726 1.033  0.241  1.315  O5   DDB 1  
DDB O1   O1   O 0 1 N Y N 5.866 9.542 14.511 -0.537 0.082  3.029  O1   DDB 2  
DDB C1   C1   C 0 1 N N R 5.201 9.020 15.644 -0.263 -0.237 1.663  C1   DDB 3  
DDB C2   C2   C 0 1 N N N 4.668 7.646 15.265 -1.316 0.420  0.767  C2   DDB 4  
DDB C3   C3   C 0 1 N N S 4.128 6.897 16.475 -1.034 0.045  -0.691 C3   DDB 5  
DDB O3   O3   O 0 1 N N N 2.880 7.444 16.850 -1.236 -1.357 -0.873 O3   DDB 6  
DDB C3M  C3M  C 0 1 N N N 3.865 5.475 16.057 -1.977 0.823  -1.612 C3M  DDB 7  
DDB C4   C4   C 0 1 N N R 5.165 7.018 17.600 0.418  0.407  -1.018 C4   DDB 8  
DDB O4   O4   O 0 1 N N N 4.847 6.269 18.762 0.747  -0.066 -2.325 O4   DDB 9  
DDB C5   C5   C 0 1 N N R 5.476 8.474 17.890 1.339  -0.250 0.011  C5   DDB 10 
DDB C6   C6   C 0 1 N N N 6.398 8.737 19.078 2.795  0.076  -0.326 C6   DDB 11 
DDB HO1  HO1  H 0 1 N N N 5.262 9.584 13.778 0.143  -0.353 3.559  HO1  DDB 12 
DDB H1   H1   H 0 1 N N N 4.365 9.608 16.003 -0.299 -1.318 1.530  H1   DDB 13 
DDB H21  1H2  H 0 1 N N N 3.934 7.732 14.469 -2.307 0.066  1.050  H21  DDB 14 
DDB H22  2H2  H 0 1 N N N 5.504 7.107 14.821 -1.267 1.502  0.882  H22  DDB 15 
DDB HO3  HO3  H 0 1 N N N 2.635 7.118 17.699 -2.158 -1.539 -0.645 HO3  DDB 16 
DDB H3M1 1H3M H 0 0 N N N 4.760 4.984 15.608 -3.010 0.576  -1.367 H3M1 DDB 17 
DDB H3M2 2H3M H 0 0 N N N 3.469 4.926 16.943 -1.817 1.892  -1.476 H3M2 DDB 18 
DDB H3M3 3H3M H 0 0 N N N 3.195 5.402 15.169 -1.775 0.554  -2.649 H3M3 DDB 19 
DDB H4   H4   H 0 1 N N N 6.091 6.651 17.186 0.541  1.489  -0.981 H4   DDB 20 
DDB HO4  HO4  H 0 1 N N N 4.165 6.319 19.085 1.667  0.181  -2.489 HO4  DDB 21 
DDB H5   H5   H 0 1 N N N 4.527 9.015 18.030 1.196  -1.330 -0.011 H5   DDB 22 
DDB H61  1H6  H 0 1 N N N 6.688 9.810 19.164 3.452  -0.393 0.405  H61  DDB 23 
DDB H62  2H6  H 0 1 N N N 5.908 8.353 20.003 3.031  -0.301 -1.321 H62  DDB 24 
DDB H63  3H6  H 0 1 N N N 7.418 8.313 18.928 2.940  1.156  -0.303 H63  DDB 25 
# 
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 
DDB O5  C1   SING N N 1  
DDB O5  C5   SING N N 2  
DDB O1  C1   SING N N 3  
DDB O1  HO1  SING N N 4  
DDB C1  C2   SING N N 5  
DDB C1  H1   SING N N 6  
DDB C2  C3   SING N N 7  
DDB C2  H21  SING N N 8  
DDB C2  H22  SING N N 9  
DDB C3  O3   SING N N 10 
DDB C3  C3M  SING N N 11 
DDB C3  C4   SING N N 12 
DDB O3  HO3  SING N N 13 
DDB C3M H3M1 SING N N 14 
DDB C3M H3M2 SING N N 15 
DDB C3M H3M3 SING N N 16 
DDB C4  O4   SING N N 17 
DDB C4  C5   SING N N 18 
DDB C4  H4   SING N N 19 
DDB O4  HO4  SING N N 20 
DDB C5  C6   SING N N 21 
DDB C5  H5   SING N N 22 
DDB C6  H61  SING N N 23 
DDB C6  H62  SING N N 24 
DDB C6  H63  SING N N 25 
# 
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 
DDB SMILES           ACDLabs              10.04 OC1(C)C(O)C(OC(O)C1)C                                                              
DDB InChI            InChI                1.02b InChI=1/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1 
DDB InChIKey         InChI                1.02b YQLFLCVNXSPEKQ-GBNDHIKLBG                                                          
DDB SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@@H](O)C[C@](C)(O)[C@@H]1O                                               
DDB SMILES           CACTVS               3.341 C[CH]1O[CH](O)C[C](C)(O)[CH]1O                                                     
DDB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@](C[C@@H](O1)O)(C)O)O                                            
DDB SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)O)(C)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 
DDB "SYSTEMATIC NAME" ACDLabs              10.04 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranose 
DDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S,5R,6R)-4,6-dimethyloxane-2,4,5-triol     
# 
