data_ARI
# 
_chem_comp.id                                    ARI 
_chem_comp.name                                  [O4]-ACETOXY-2,3-DIDEOXYFUCOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H14 O4" 
_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                        174.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ARI 
_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        1D83 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ARI OGL OGL O 0 1 N Y N 8.457  3.267 -4.692  -0.886 0.902  3.274  OGL ARI 1  
ARI C1  C1  C 0 1 N N R 9.242  2.493 -5.643  -0.393 -0.022 2.303  C1  ARI 2  
ARI C2  C2  C 0 1 N N N 8.734  2.511 -7.097  -1.504 -0.347 1.302  C2  ARI 3  
ARI C3  C3  C 0 1 N N N 9.569  1.706 -8.106  -0.977 -1.365 0.284  C3  ARI 4  
ARI C4  C4  C 0 1 N N R 11.061 2.041 -7.951  0.315  -0.817 -0.330 C4  ARI 5  
ARI O4  O4  O 0 1 N N N 11.205 3.310 -8.669  0.016  0.366  -1.116 O4  ARI 6  
ARI CME CME C 0 1 N N N 9.842  4.526 -10.502 -0.597 1.478  -3.233 CME ARI 7  
ARI CO4 CO4 C 0 1 N N N 10.935 3.471 -10.024 -0.287 0.249  -2.418 CO4 ARI 8  
ARI OC4 OC4 O 0 1 N N N 11.513 2.834 -10.881 -0.311 -0.841 -2.937 OC4 ARI 9  
ARI C5  C5  C 0 1 N N R 11.480 2.028 -6.446  1.289  -0.458 0.793  C5  ARI 10 
ARI O1  O1  O 0 1 N N N 10.619 2.876 -5.674  0.718  0.553  1.620  O1  ARI 11 
ARI C6  C6  C 0 1 N N N 12.930 2.564 -6.308  2.597  0.055  0.189  C6  ARI 12 
ARI HOG HOG H 0 1 N N N 8.770  3.255 -3.795  -0.159 1.077  3.887  HOG ARI 13 
ARI H1  H1  H 0 1 N N N 9.121  1.458 -5.244  -0.076 -0.938 2.803  H1  ARI 14 
ARI H21 1H2 H 0 1 N N N 7.670  2.177 -7.132  -2.359 -0.768 1.830  H21 ARI 15 
ARI H22 2H2 H 0 1 N N N 8.624  3.563 -7.448  -1.806 0.563  0.784  H22 ARI 16 
ARI H31 1H3 H 0 1 N N N 9.378  0.610 -8.023  -0.773 -2.311 0.785  H31 ARI 17 
ARI H32 2H3 H 0 1 N N N 9.215  1.856 -9.152  -1.719 -1.516 -0.499 H32 ARI 18 
ARI H4  H4  H 0 1 N N N 11.766 1.294 -8.385  0.764  -1.576 -0.971 H4  ARI 19 
ARI H41 1H4 H 0 1 N N N 9.625  4.655 -11.588 -0.818 1.187  -4.260 H41 ARI 20 
ARI H42 2H4 H 0 1 N N N 8.884  4.302 -9.976  -1.460 1.989  -2.806 H42 ARI 21 
ARI H43 3H4 H 0 1 N N N 10.104 5.522 -10.075 0.262  2.148  -3.222 H43 ARI 22 
ARI H5  H5  H 0 1 N N N 11.407 0.979 -6.073  1.492  -1.345 1.394  H5  ARI 23 
ARI H61 1H6 H 0 1 N N N 13.229 2.554 -5.233  3.292  0.309  0.989  H61 ARI 24 
ARI H62 2H6 H 0 1 N N N 13.649 2.004 -6.950  3.035  -0.718 -0.441 H62 ARI 25 
ARI H63 3H6 H 0 1 N N N 13.053 3.570 -6.771  2.395  0.942  -0.411 H63 ARI 26 
# 
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 
ARI OGL C1  SING N N 1  
ARI OGL HOG SING N N 2  
ARI C1  C2  SING N N 3  
ARI C1  O1  SING N N 4  
ARI C1  H1  SING N N 5  
ARI C2  C3  SING N N 6  
ARI C2  H21 SING N N 7  
ARI C2  H22 SING N N 8  
ARI C3  C4  SING N N 9  
ARI C3  H31 SING N N 10 
ARI C3  H32 SING N N 11 
ARI C4  O4  SING N N 12 
ARI C4  C5  SING N N 13 
ARI C4  H4  SING N N 14 
ARI O4  CO4 SING N N 15 
ARI CME CO4 SING N N 16 
ARI CME H41 SING N N 17 
ARI CME H42 SING N N 18 
ARI CME H43 SING N N 19 
ARI CO4 OC4 DOUB N N 20 
ARI C5  O1  SING N N 21 
ARI C5  C6  SING N N 22 
ARI C5  H5  SING N N 23 
ARI C6  H61 SING N N 24 
ARI C6  H62 SING N N 25 
ARI C6  H63 SING N N 26 
# 
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 
ARI SMILES           ACDLabs              10.04 O=C(OC1C(OC(O)CC1)C)C                                                                
ARI InChI            InChI                1.02b InChI=1/C8H14O4/c1-5-7(12-6(2)9)3-4-8(10)11-5/h5,7-8,10H,3-4H2,1-2H3/t5-,7-,8-/m1/s1 
ARI InChIKey         InChI                1.02b NNWBJOVUTCFRGH-LPBLVHEIBR                                                            
ARI SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@@H](O)CC[C@H]1OC(C)=O                                                     
ARI SMILES           CACTVS               3.341 C[CH]1O[CH](O)CC[CH]1OC(C)=O                                                         
ARI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@@H](CC[C@@H](O1)O)OC(=O)C                                                 
ARI SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(CCC(O1)O)OC(=O)C                                                                
# 
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 
ARI "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate" 
ARI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,6R)-6-hydroxy-2-methyl-oxan-3-yl] ethanoate"           
# 
