data_ERI
# 
_chem_comp.id                                    ERI 
_chem_comp.name                                  4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPYRANOSE 
_chem_comp.type                                  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                     ERI 
_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                  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 
ERI OGL OGL O 0 1 N Y N 7.122 8.409  -2.887 1.637  -1.185 -2.788 OGL ERI 1  
ERI C1  C1  C 0 1 N N R 5.731 8.216  -3.179 0.789  -0.349 -1.998 C1  ERI 2  
ERI C2  C2  C 0 1 N N N 5.058 9.538  -3.561 -0.355 -1.186 -1.423 C2  ERI 3  
ERI C3  C3  C 0 1 N N S 5.091 9.916  -5.047 -1.278 -0.276 -0.605 C3  ERI 4  
ERI O3  O3  O 0 1 N N N 4.150 10.961 -5.267 -1.921 0.659  -1.473 O3  ERI 5  
ERI CC3 CC3 C 0 1 N N N 6.503 10.378 -5.489 -2.334 -1.123 0.107  CC3 ERI 6  
ERI C4  C4  C 0 1 N N S 4.525 8.738  -5.873 -0.434 0.472  0.429  C4  ERI 7  
ERI O4  O4  O 0 1 N N N 4.156 9.106  -7.245 0.100  -0.471 1.394  O4  ERI 8  
ERI CME CME C 0 1 N N N 2.455 10.430 -8.607 0.888  -1.059 3.659  CME ERI 9  
ERI CO4 CO4 C 0 1 N N N 2.821 9.266  -7.604 0.333  -0.080 2.657  CO4 ERI 10 
ERI OC4 OC4 O 0 1 N N N 1.917 8.564  -7.197 0.097  1.056  2.991  OC4 ERI 11 
ERI C5  C5  C 0 1 N N S 5.482 7.537  -5.587 0.716  1.185  -0.284 C5  ERI 12 
ERI O1  O1  O 0 1 N N N 5.471 7.208  -4.181 1.546  0.226  -0.936 O1  ERI 13 
ERI C6  C6  C 0 1 N N N 4.979 6.386  -6.445 0.147  2.155  -1.321 C6  ERI 14 
ERI HOG HOG H 0 1 N N N 7.539 7.589  -2.650 2.341  -0.620 -3.135 HOG ERI 15 
ERI H1  H1  H 0 1 N N N 5.282 7.832  -2.233 0.379  0.444  -2.622 H1  ERI 16 
ERI H21 1H2 H 0 1 N N N 4.004 9.542  -3.195 -0.919 -1.641 -2.238 H21 ERI 17 
ERI H22 2H2 H 0 1 N N N 5.487 10.367 -2.952 0.050  -1.967 -0.780 H22 ERI 18 
ERI HO3 HO3 H 0 1 N N N 4.170 11.195 -6.187 -2.429 0.142  -2.114 HO3 ERI 19 
ERI H31 1H3 H 0 1 N N N 6.527 10.652 -6.569 -2.923 -1.667 -0.630 H31 ERI 20 
ERI H32 2H3 H 0 1 N N N 6.877 11.210 -4.849 -1.842 -1.832 0.773  H32 ERI 21 
ERI H33 3H3 H 0 1 N N N 7.276 9.611  -5.246 -2.989 -0.474 0.688  H33 ERI 22 
ERI H4  H4  H 0 1 N N N 3.507 8.397  -5.568 -1.054 1.207  0.943  H4  ERI 23 
ERI H41 1H4 H 0 1 N N N 1.385 10.558 -8.894 1.009  -0.564 4.623  H41 ERI 24 
ERI H42 2H4 H 0 1 N N N 2.842 11.394 -8.203 0.201  -1.899 3.766  H42 ERI 25 
ERI H43 3H4 H 0 1 N N N 3.070 10.323 -9.530 1.855  -1.423 3.314  H43 ERI 26 
ERI H5  H5  H 0 1 N N N 6.541 7.777  -5.839 1.306  1.740  0.445  H5  ERI 27 
ERI H61 1H6 H 0 1 N N N 5.662 5.528  -6.240 -0.431 1.599  -2.059 H61 ERI 28 
ERI H62 2H6 H 0 1 N N N 3.902 6.145  -6.280 -0.496 2.881  -0.826 H62 ERI 29 
ERI H63 3H6 H 0 1 N N N 4.896 6.641  -7.527 0.966  2.675  -1.819 H63 ERI 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 
ERI OGL C1  SING N N 1  
ERI OGL HOG SING N N 2  
ERI C1  C2  SING N N 3  
ERI C1  O1  SING N N 4  
ERI C1  H1  SING N N 5  
ERI C2  C3  SING N N 6  
ERI C2  H21 SING N N 7  
ERI C2  H22 SING N N 8  
ERI C3  O3  SING N N 9  
ERI C3  CC3 SING N N 10 
ERI C3  C4  SING N N 11 
ERI O3  HO3 SING N N 12 
ERI CC3 H31 SING N N 13 
ERI CC3 H32 SING N N 14 
ERI CC3 H33 SING N N 15 
ERI C4  O4  SING N N 16 
ERI C4  C5  SING N N 17 
ERI C4  H4  SING N N 18 
ERI O4  CO4 SING N N 19 
ERI CME CO4 SING N N 20 
ERI CME H41 SING N N 21 
ERI CME H42 SING N N 22 
ERI CME H43 SING N N 23 
ERI CO4 OC4 DOUB N N 24 
ERI C5  O1  SING N N 25 
ERI C5  C6  SING N N 26 
ERI C5  H5  SING N N 27 
ERI C6  H61 SING N N 28 
ERI C6  H62 SING N N 29 
ERI 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 
ERI SMILES           ACDLabs              10.04 O=C(OC1C(OC(O)CC1(O)C)C)C                                                                      
ERI 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 
ERI InChIKey         InChI                1.02b YJOQPCPEUGDGFS-VHKYIWFCBQ                                                                      
ERI SMILES_CANONICAL CACTVS               3.341 C[C@@H]1O[C@@H](O)C[C@](C)(O)[C@H]1OC(C)=O                                                     
ERI SMILES           CACTVS               3.341 C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O                                                           
ERI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@@H]([C@@](C[C@@H](O1)O)(C)O)OC(=O)C                                                  
ERI 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 
ERI "SYSTEMATIC NAME" ACDLabs              10.04 4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabino-hexopyranose   
ERI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,6R)-4,6-dihydroxy-2,4-dimethyl-oxan-3-yl] ethanoate" 
# 
