data_DT6
# 
_chem_comp.id                                    DT6 
_chem_comp.name                                  2,4-BIS(ACETYLAMINO)-1,5-ANHYDRO-2,4-DIDEOXY-D-GLUCITOL 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C10 H18 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-29 
_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                        246.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DT6 
_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        2HI2 
_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 
DT6 C1   C1   C 0 1 N N N 3.805  46.411 6.632 1.254  1.419  -0.367 C1   DT6 1  
DT6 C2   C2   C 0 1 N N S 3.071  46.168 5.296 1.561  -0.009 0.093  C2   DT6 2  
DT6 N2   N2   N 0 1 N N N 2.842  47.432 4.622 2.832  -0.449 -0.488 N2   DT6 3  
DT6 N3   N3   N 0 1 N N N 0.884  43.291 6.528 -2.005 -1.153 -0.453 N3   DT6 4  
DT6 C7   C7   C 0 1 N N N 3.181  47.569 3.342 3.993  -0.145 0.124  C7   DT6 5  
DT6 O7   O7   O 0 1 N N N 3.661  46.647 2.674 3.986  0.493  1.156  O7   DT6 6  
DT6 O8   O8   O 0 1 N N N 1.706  41.383 5.597 -3.358 -0.570 1.207  O8   DT6 7  
DT6 C8   C8   C 0 1 N N N 2.925  48.935 2.722 5.301  -0.597 -0.473 C8   DT6 8  
DT6 C9   C9   C 0 1 N N N 0.795  42.001 6.170 -3.197 -1.188 0.176  C9   DT6 9  
DT6 C10  C10  C 0 1 N N N -0.522 41.305 6.509 -4.330 -1.996 -0.403 C10  DT6 10 
DT6 C3   C3   C 0 1 N N R 1.750  45.397 5.534 0.435  -0.938 -0.374 C3   DT6 11 
DT6 O3   O3   O 0 1 N N N 1.080  45.127 4.275 0.625  -2.244 0.174  O3   DT6 12 
DT6 C4   C4   C 0 1 N N S 2.086  44.076 6.261 -0.904 -0.368 0.110  C4   DT6 13 
DT6 C5   C5   C 0 1 N N S 2.830  44.407 7.571 -1.024 1.087  -0.352 C5   DT6 14 
DT6 O5   O5   O 0 1 N N N 4.049  45.150 7.293 0.030  1.862  0.216  O5   DT6 15 
DT6 C6   C6   C 0 1 N N N 3.234  43.175 8.337 -2.371 1.653  0.100  C6   DT6 16 
DT6 O6   O6   O 0 1 N N N 2.115  42.600 8.987 -2.539 2.967  -0.433 O6   DT6 17 
DT6 H11  1H1  H 0 1 N N N 4.765  46.911 6.435 2.063  2.080  -0.059 H11  DT6 18 
DT6 H12  2H1  H 0 1 N N N 3.181  47.046 7.279 1.166  1.438  -1.454 H12  DT6 19 
DT6 H2   H2   H 0 1 N N N 3.701  45.544 4.644 1.628  -0.034 1.180  H2   DT6 20 
DT6 HN2  HN2  H 0 1 N N N 2.431  48.198 5.117 2.837  -0.959 -1.313 HN2  DT6 21 
DT6 HN3  HN3  H 0 1 N N N 0.109  43.725 6.988 -1.877 -1.647 -1.277 HN3  DT6 22 
DT6 H81  1H8  H 0 1 N N N 2.863  49.693 3.517 6.124  -0.260 0.157  H81  DT6 23 
DT6 H82  2H8  H 0 1 N N N 3.749  49.187 2.038 5.314  -1.685 -0.537 H82  DT6 24 
DT6 H83  3H8  H 0 1 N N N 1.978  48.912 2.163 5.410  -0.173 -1.472 H83  DT6 25 
DT6 H101 1H10 H 0 0 N N N -0.580 41.138 7.595 -4.000 -2.477 -1.323 H101 DT6 26 
DT6 H102 2H10 H 0 0 N N N -1.364 41.938 6.190 -4.638 -2.756 0.315  H102 DT6 27 
DT6 H103 3H10 H 0 0 N N N -0.571 40.338 5.986 -5.172 -1.338 -0.619 H103 DT6 28 
DT6 H3   H3   H 0 1 N N N 1.069  46.004 6.149 0.436  -0.995 -1.462 H3   DT6 29 
DT6 HO3  HO3  H 0 1 N N N 0.143  45.068 4.421 1.476  -2.564 -0.155 HO3  DT6 30 
DT6 H4   H4   H 0 1 N N N 2.730  43.462 5.614 -0.945 -0.410 1.198  H4   DT6 31 
DT6 H5   H5   H 0 1 N N N 2.124  44.998 8.173 -0.960 1.128  -1.439 H5   DT6 32 
DT6 H61  1H6  H 0 1 N N N 3.660  42.441 7.637 -3.175 1.009  -0.259 H61  DT6 33 
DT6 H62  2H6  H 0 1 N N N 3.978  43.458 9.096 -2.401 1.696  1.189  H62  DT6 34 
DT6 HO6  HO6  H 0 1 N N N 2.314  42.471 9.907 -3.398 3.287  -0.126 HO6  DT6 35 
# 
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 
DT6 C1  C2   SING N N 1  
DT6 C1  O5   SING N N 2  
DT6 C1  H11  SING N N 3  
DT6 C1  H12  SING N N 4  
DT6 C2  N2   SING N N 5  
DT6 C2  C3   SING N N 6  
DT6 C2  H2   SING N N 7  
DT6 N2  C7   SING N N 8  
DT6 N2  HN2  SING N N 9  
DT6 N3  C9   SING N N 10 
DT6 N3  C4   SING N N 11 
DT6 N3  HN3  SING N N 12 
DT6 C7  O7   DOUB N N 13 
DT6 C7  C8   SING N N 14 
DT6 O8  C9   DOUB N N 15 
DT6 C8  H81  SING N N 16 
DT6 C8  H82  SING N N 17 
DT6 C8  H83  SING N N 18 
DT6 C9  C10  SING N N 19 
DT6 C10 H101 SING N N 20 
DT6 C10 H102 SING N N 21 
DT6 C10 H103 SING N N 22 
DT6 C3  O3   SING N N 23 
DT6 C3  C4   SING N N 24 
DT6 C3  H3   SING N N 25 
DT6 O3  HO3  SING N N 26 
DT6 C4  C5   SING N N 27 
DT6 C4  H4   SING N N 28 
DT6 C5  O5   SING N N 29 
DT6 C5  C6   SING N N 30 
DT6 C5  H5   SING N N 31 
DT6 C6  O6   SING N N 32 
DT6 C6  H61  SING N N 33 
DT6 C6  H62  SING N N 34 
DT6 O6  HO6  SING N N 35 
# 
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 
DT6 SMILES           ACDLabs              10.04 O=C(NC1C(O)C(NC(=O)C)C(OC1)CO)C                                                                                                           
DT6 InChI            InChI                1.02b InChI=1/C10H18N2O5/c1-5(14)11-7-4-17-8(3-13)9(10(7)16)12-6(2)15/h7-10,13,16H,3-4H2,1-2H3,(H,11,14)(H,12,15)/t7-,8+,9+,10+/m0/s1/f/h11-12H 
DT6 InChIKey         InChI                1.02b RFQQDKKRFAGMND-AVERFGSCDC                                                                                                                 
DT6 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1CO[C@H](CO)[C@@H](NC(C)=O)[C@@H]1O                                                                                           
DT6 SMILES           CACTVS               3.341 CC(=O)N[CH]1CO[CH](CO)[CH](NC(C)=O)[CH]1O                                                                                                 
DT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H]1CO[C@@H]([C@H]([C@@H]1O)NC(=O)C)CO                                                                                           
DT6 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1COC(C(C1O)NC(=O)C)CO                                                                                                             
# 
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 
DT6 "SYSTEMATIC NAME" ACDLabs              10.04 2,4-bis(acetylamino)-1,5-anhydro-2,4-dideoxy-D-glucitol                      
DT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
