data_DAF
# 
_chem_comp.id                                    DAF 
_chem_comp.name                                  1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-5-ENYL)AMINO)FRUCTOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C13 H23 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        305.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DAF 
_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        1BG9 
_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 
DAF C1     C1     C 0 1 N N N 6.194  67.673 36.749 0.681  0.065  -4.437 C1     DAF 1  
DAF C2     C2     C 0 1 N N S 4.853  67.029 36.438 -0.554 -0.613 -3.841 C2     DAF 2  
DAF C3     C3     C 0 1 N N S 4.835  66.551 34.975 -0.936 0.099  -2.539 C3     DAF 3  
DAF C4     C4     C 0 1 N N S 4.942  67.805 34.072 0.292  0.138  -1.623 C4     DAF 4  
DAF C5     C5     C 0 1 N N R 6.282  68.558 34.415 1.463  0.761  -2.386 C5     DAF 5  
DAF C6     C6     C 0 1 N N N 7.010  69.527 33.501 2.685  0.836  -1.469 C6     DAF 6  
DAF O2     O2     O 0 1 N N N 4.560  65.927 37.292 -1.637 -0.532 -4.769 O2     DAF 7  
DAF O3     O3     O 0 1 N N N 3.626  65.818 34.766 -1.995 -0.612 -1.896 O3     DAF 8  
DAF O5     O5     O 0 1 N N N 6.601  68.706 35.813 1.774  -0.037 -3.527 O5     DAF 9  
DAF N4     N4     N 0 1 N N N 4.864  67.448 32.674 -0.006 0.948  -0.435 N4     DAF 10 
DAF C1H    C1H    C 0 1 N N S 3.751  67.944 31.881 -0.455 0.016  0.608  C1H    DAF 11 
DAF C2H    C2H    C 0 1 N N S 4.016  68.307 30.433 -1.519 0.697  1.472  C2H    DAF 12 
DAF C3H    C3H    C 0 1 N N S 4.670  69.690 30.524 -1.786 -0.184 2.697  C3H    DAF 13 
DAF C4H    C4H    C 0 1 N N R 3.716  70.701 31.253 -0.534 -0.178 3.576  C4H    DAF 14 
DAF C5H    C5H    C 0 1 N N N 2.609  70.128 32.152 0.680  -0.472 2.747  C5H    DAF 15 
DAF C6H    C6H    C 0 1 N N N 2.675  68.767 32.443 0.716  -0.383 1.456  C6H    DAF 16 
DAF C7H    C7H    C 0 1 N N N 1.485  71.028 32.713 1.938  -0.897 3.461  C7H    DAF 17 
DAF O2H    O2H    O 0 1 N N N 4.778  67.357 29.685 -1.056 1.980  1.895  O2H    DAF 18 
DAF O3H    O3H    O 0 1 N N N 5.022  70.185 29.233 -2.076 -1.520 2.281  O3H    DAF 19 
DAF O4H    O4H    O 0 1 N N N 3.927  72.104 31.112 -0.392 1.105  4.186  O4H    DAF 20 
DAF O7H    O7H    O 0 1 N N N 0.160  70.737 32.264 2.974  -1.128 2.504  O7H    DAF 21 
DAF H11    1H1    H 0 1 N N N 6.200  68.070 37.790 0.462  1.116  -4.624 H11    DAF 22 
DAF H12    2H1    H 0 1 N N N 6.987  66.894 36.835 0.945  -0.422 -5.376 H12    DAF 23 
DAF H2     H2     H 0 1 N N N 4.071  67.805 36.610 -0.330 -1.659 -3.632 H2     DAF 24 
DAF H3     H3     H 0 1 N N N 5.686  65.875 34.728 -1.261 1.116  -2.761 H3     DAF 25 
DAF H4     H4     H 0 1 N N N 4.082  68.487 34.268 0.551  -0.875 -1.318 H4     DAF 26 
DAF H5     H5     H 0 1 N N N 6.777  67.690 33.920 1.191  1.765  -2.711 H5     DAF 27 
DAF H61    1H6    H 0 1 N N N 7.958  70.060 33.743 3.552  1.161  -2.045 H61    DAF 28 
DAF H62    2H6    H 0 1 N N N 7.186  68.986 32.541 2.493  1.549  -0.667 H62    DAF 29 
DAF H63    3H6    H 0 1 N N N 6.269  70.310 33.215 2.880  -0.146 -1.042 H63    DAF 30 
DAF HO2    HO2    H 0 1 N N N 3.721  65.524 37.097 -1.351 -0.987 -5.573 HO2    DAF 31 
DAF HO3    HO3    H 0 1 N N N 3.614  65.523 33.863 -2.740 -0.621 -2.513 HO3    DAF 32 
DAF HN4    HN4    H 0 1 N N N 4.898  66.431 32.592 0.870  1.335  -0.120 HN4    DAF 33 
DAF H1H    H1H    H 0 1 N N N 3.294  66.928 31.939 -0.882 -0.870 0.141  H1H    DAF 34 
DAF H2H    H2H    H 0 1 N N N 3.070  68.309 29.841 -2.437 0.811  0.895  H2H    DAF 35 
DAF H3H    H3H    H 0 1 N N N 5.607  69.584 31.118 -2.631 0.215  3.259  H3H    DAF 36 
DAF H4H    H4H    H 0 1 N N N 2.969  71.393 30.798 -0.634 -0.938 4.352  H4H    DAF 37 
DAF H6H    H6H    H 0 1 N N N 1.894  68.351 33.102 1.647  -0.610 0.958  H6H    DAF 38 
DAF H7H1   1H7H   H 0 0 N N N 1.515  71.019 33.827 2.248  -0.111 4.149  H7H1   DAF 39 
DAF H7H2   2H7H   H 0 0 N N N 1.724  72.098 32.513 1.747  -1.814 4.018  H7H2   DAF 40 
DAF "HO2'" "'HO2" H 0 0 N N N 4.944  67.584 28.777 -1.753 2.362  2.445  "HO2'" DAF 41 
DAF "HO3'" "'HO3" H 0 0 N N N 5.427  71.042 29.289 -2.220 -2.038 3.085  "HO3'" DAF 42 
DAF "HO4'" "'HO4" H 0 0 N N N 3.349  72.715 31.553 0.399  1.066  4.739  "HO4'" DAF 43 
DAF HO7    HO7    H 0 1 N N N -0.531 71.290 32.608 3.758  -1.397 3.001  HO7    DAF 44 
# 
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 
DAF C1  C2     SING N N 1  
DAF C1  O5     SING N N 2  
DAF C1  H11    SING N N 3  
DAF C1  H12    SING N N 4  
DAF C2  C3     SING N N 5  
DAF C2  O2     SING N N 6  
DAF C2  H2     SING N N 7  
DAF C3  C4     SING N N 8  
DAF C3  O3     SING N N 9  
DAF C3  H3     SING N N 10 
DAF C4  C5     SING N N 11 
DAF C4  N4     SING N N 12 
DAF C4  H4     SING N N 13 
DAF C5  C6     SING N N 14 
DAF C5  O5     SING N N 15 
DAF C5  H5     SING N N 16 
DAF C6  H61    SING N N 17 
DAF C6  H62    SING N N 18 
DAF C6  H63    SING N N 19 
DAF O2  HO2    SING N N 20 
DAF O3  HO3    SING N N 21 
DAF N4  C1H    SING N N 22 
DAF N4  HN4    SING N N 23 
DAF C1H C2H    SING N N 24 
DAF C1H C6H    SING N N 25 
DAF C1H H1H    SING N N 26 
DAF C2H C3H    SING N N 27 
DAF C2H O2H    SING N N 28 
DAF C2H H2H    SING N N 29 
DAF C3H C4H    SING N N 30 
DAF C3H O3H    SING N N 31 
DAF C3H H3H    SING N N 32 
DAF C4H C5H    SING N N 33 
DAF C4H O4H    SING N N 34 
DAF C4H H4H    SING N N 35 
DAF C5H C6H    DOUB N N 36 
DAF C5H C7H    SING N N 37 
DAF C6H H6H    SING N N 38 
DAF C7H O7H    SING N N 39 
DAF C7H H7H1   SING N N 40 
DAF C7H H7H2   SING N N 41 
DAF O2H "HO2'" SING N N 42 
DAF O3H "HO3'" SING N N 43 
DAF O4H "HO4'" SING N N 44 
DAF O7H HO7    SING N N 45 
# 
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 
DAF SMILES           ACDLabs              10.04 OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OCC2O)C                                                                                                 
DAF InChI            InChI                1.02b InChI=1/C13H23NO7/c1-5-9(12(19)8(16)4-21-5)14-7-2-6(3-15)10(17)13(20)11(7)18/h2,5,7-20H,3-4H2,1H3/t5-,7+,8+,9-,10-,11+,12-,13+/m1/s1 
DAF InChIKey         InChI                1.02b LTAGIBUDYBSPEG-NMGVBIOTBY                                                                                                            
DAF SMILES_CANONICAL CACTVS               3.341 C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O                                                              
DAF SMILES           CACTVS               3.341 C[CH]1OC[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O                                                                         
DAF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO                                                                
DAF SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(CO1)O)O)NC2C=C(C(C(C2O)O)O)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 
DAF "SYSTEMATIC NAME" ACDLabs              10.04 1,5-anhydro-4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucitol 
DAF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2S,6S)-6-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyl-oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 
# 
