data_1AR
# 
_chem_comp.id                                    1AR 
_chem_comp.name                                  4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSE 
_chem_comp.type                                  L-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C9 H16 O5" 
_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                        204.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AR 
_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        ? 
_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 
1AR O1   O1   O 0 1 N Y N -8.620  -0.081 -3.122 0.777  0.231  -3.774 O1   1AR 1  
1AR C1   C1   C 0 1 N N S -8.894  -1.304 -2.391 0.401  -0.190 -2.462 C1   1AR 2  
1AR C2   C2   C 0 1 N N N -10.121 -1.927 -3.027 -0.881 0.533  -2.045 C2   1AR 3  
1AR C3   C3   C 0 1 N N S -11.336 -1.021 -3.163 -1.295 0.051  -0.650 C3   1AR 4  
1AR O3   O3   O 0 1 N N N -12.285 -1.706 -3.954 -2.404 0.823  -0.185 O3   1AR 5  
1AR CC3  CC3  C 0 1 N N N -12.022 -0.770 -1.833 -1.688 -1.426 -0.713 CC3  1AR 6  
1AR C4   C4   C 0 1 N N S -10.895 0.285  -3.841 -0.107 0.228  0.301  C4   1AR 7  
1AR O4   O4   O 0 1 N N N -11.962 1.308  -3.921 -0.425 -0.359 1.590  O4   1AR 8  
1AR CME  CME  C 0 1 N N N -12.807 3.139  -5.083 -0.214 -0.464 4.048  CME  1AR 9  
1AR CO4  CO4  C 0 1 N N N -12.343 1.707  -5.162 0.116  0.145  2.710  CO4  1AR 10 
1AR OC4  OC4  O 0 1 N N N -12.040 1.171  -6.211 0.868  1.088  2.645  OC4  1AR 11 
1AR C5   C5   C 0 1 N N S -9.704  0.879  -3.091 1.116  -0.473 -0.292 C5   1AR 12 
1AR O5   O5   O 0 1 N N N -9.204  -1.207 -0.985 1.450  0.118  -1.546 O5   1AR 13 
1AR C6   C6   C 0 1 N N N -9.205  2.088  -3.853 2.299  -0.333 0.667  C6   1AR 14 
1AR HO1  HO1  H 0 1 N N N -7.851  0.309  -2.723 1.584  -0.249 -4.002 HO1  1AR 15 
1AR H1   H1   H 0 1 N N N -7.957  -1.903 -2.462 0.225  -1.265 -2.463 H1   1AR 16 
1AR H21  1H2  H 0 1 N N N -9.810  -2.232 -4.046 -0.701 1.608  -2.020 H21  1AR 17 
1AR H22  2H2  H 0 1 N N N -10.385 -2.838 -2.455 -1.674 0.310  -2.758 H22  1AR 18 
1AR HO3  HO3  H 0 1 N N N -12.331 -2.594 -3.577 -3.122 0.691  -0.820 HO3  1AR 19 
1AR HM31 HM31 H 0 0 N N N -12.235 -1.734 -1.327 -2.524 -1.550 -1.402 HM31 1AR 20 
1AR HM32 HM32 H 0 0 N N N -11.405 -0.154 -1.150 -0.839 -2.013 -1.062 HM32 1AR 21 
1AR HM33 HM33 H 0 0 N N N -12.977 -0.231 -1.997 -1.983 -1.766 0.278  HM33 1AR 22 
1AR H4   H4   H 0 1 N N N -10.535 0.008  -4.858 0.105  1.289  0.427  H4   1AR 23 
1AR HM41 HM41 H 0 0 N N N -13.183 3.441  -6.082 0.314  0.075  4.834  HM41 1AR 24 
1AR HM42 HM42 H 0 0 N N N -13.607 3.264  -4.327 -1.288 -0.398 4.222  HM42 1AR 25 
1AR HM43 HM43 H 0 0 N N N -11.946 3.792  -4.829 0.091  -1.510 4.056  HM43 1AR 26 
1AR H5   H5   H 0 1 N N N -9.945  1.136  -2.037 0.892  -1.530 -0.439 H5   1AR 27 
1AR H61  1H6  H 0 1 N N N -9.922  2.931  -3.779 3.170  -0.835 0.246  H61  1AR 28 
1AR H62  2H6  H 0 1 N N N -8.234  2.424  -3.433 2.524  0.722  0.814  H62  1AR 29 
1AR H63  3H6  H 0 1 N N N -9.047  1.849  -4.926 2.046  -0.788 1.625  H63  1AR 30 
# 
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 
1AR O1  C1   SING N N 1  
1AR O1  HO1  SING N N 2  
1AR C1  C2   SING N N 3  
1AR C1  O5   SING N N 4  
1AR C1  H1   SING N N 5  
1AR C2  C3   SING N N 6  
1AR C2  H21  SING N N 7  
1AR C2  H22  SING N N 8  
1AR C3  O3   SING N N 9  
1AR C3  CC3  SING N N 10 
1AR C3  C4   SING N N 11 
1AR O3  HO3  SING N N 12 
1AR CC3 HM31 SING N N 13 
1AR CC3 HM32 SING N N 14 
1AR CC3 HM33 SING N N 15 
1AR C4  O4   SING N N 16 
1AR C4  C5   SING N N 17 
1AR C4  H4   SING N N 18 
1AR O4  CO4  SING N N 19 
1AR CME CO4  SING N N 20 
1AR CME HM41 SING N N 21 
1AR CME HM42 SING N N 22 
1AR CME HM43 SING N N 23 
1AR CO4 OC4  DOUB N N 24 
1AR C5  O5   SING N N 25 
1AR C5  C6   SING N N 26 
1AR C5  H5   SING N N 27 
1AR C6  H61  SING N N 28 
1AR C6  H62  SING N N 29 
1AR C6  H63  SING N N 30 
# 
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 
1AR SMILES           ACDLabs              10.04 O=C(OC1C(OC(O)CC1(O)C)C)C                                                                      
1AR InChI            InChI                1.02b InChI=1/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8-,9-/m0/s1 
1AR InChIKey         InChI                1.02b YJOQPCPEUGDGFS-ZITKLIBNBK                                                                      
1AR SMILES_CANONICAL CACTVS               3.341 C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=O                                                      
1AR SMILES           CACTVS               3.341 C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O                                                           
1AR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@@H]([C@@](C[C@H](O1)O)(C)O)OC(=O)C                                                   
1AR SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)O)(C)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 
1AR "SYSTEMATIC NAME" ACDLabs              10.04 4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-L-arabino-hexopyranose    
1AR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,6S)-4,6-dihydroxy-2,4-dimethyl-oxan-3-yl] ethanoate" 
# 
