data_2GL
# 
_chem_comp.id                                    2GL 
_chem_comp.name                                  4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H14 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                        190.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2GL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EKH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
2GL O1   O1   O 0 1 N Y N -8.083  3.360 0.935  -0.173 -0.168 -2.636 O1   2GL 1  
2GL C1   C1   C 0 1 N N S -7.694  3.647 -0.417 0.851  0.516  -1.915 C1   2GL 2  
2GL C2   C2   C 0 1 N N N -8.977  3.938 -1.115 0.971  -0.072 -0.507 C2   2GL 3  
2GL C3   C3   C 0 1 N N S -9.686  5.120 -0.474 2.015  0.676  0.316  C3   2GL 4  
2GL O3   O3   O 0 1 N N N -11.006 5.147 -1.115 3.316  0.395  -0.192 O3   2GL 5  
2GL C4   C4   C 0 1 N N R -9.830  4.916 1.050  1.737  2.178  0.257  C4   2GL 6  
2GL O4   O4   O 0 1 N N N -10.765 3.818 1.366  2.762  2.888  0.938  O4   2GL 7  
2GL CME  CME  C 0 1 N N N -12.329 2.580 2.456  3.735  4.850  1.766  CME  2GL 8  
2GL CO4  CO4  C 0 1 N N N -11.702 3.938 2.290  2.583  4.237  1.028  CO4  2GL 9  
2GL OC4  OC4  O 0 1 N N N -11.866 4.869 3.058  1.637  4.875  0.583  OC4  2GL 10 
2GL C5   C5   C 0 1 N N R -8.401  4.608 1.539  1.537  2.704  -1.173 C5   2GL 11 
2GL O5   O5   O 0 1 N N N -7.138  2.497 -1.066 0.569  1.916  -1.874 O5   2GL 12 
2GL C6   C6   C 0 1 N N N -8.325  4.501 3.052  2.811  2.881  -1.999 C6   2GL 13 
2GL HO1  HO1  H 0 1 N N N -7.264  3.174 1.380  -0.497 0.450  -3.310 HO1  2GL 14 
2GL H1   H1   H 0 1 N N N -6.969  4.469 -0.500 1.780  0.361  -2.475 H1   2GL 15 
2GL H21  1H2  H 0 1 N N N -9.627  3.042 -1.096 1.221  -1.137 -0.580 H21  2GL 16 
2GL H22  2H2  H 0 1 N N N -8.682  4.153 -2.156 -0.003 -0.005 -0.006 H22  2GL 17 
2GL H3   H3   H 0 1 N N N -9.131  6.060 -0.609 2.007  0.329  1.355  H3   2GL 18 
2GL HO3  HO3  H 0 1 N N N -11.682 5.153 -0.448 3.416  -0.570 -0.184 HO3  2GL 19 
2GL H4   H4   H 0 1 N N N -10.161 5.863 1.523  0.803  2.357  0.807  H4   2GL 20 
2GL HM41 HM41 H 0 0 N N N -13.126 2.642 3.220  4.664  4.665  1.222  HM41 2GL 21 
2GL HM42 HM42 H 0 0 N N N -12.753 2.244 1.486  3.790  4.435  2.776  HM42 2GL 22 
2GL HM43 HM43 H 0 0 N N N -11.554 1.854 2.778  3.583  5.930  1.842  HM43 2GL 23 
2GL H5   H5   H 0 1 N N N -7.720  5.433 1.207  1.107  3.710  -1.092 H5   2GL 24 
2GL H61  1H6  H 0 1 N N N -9.082  3.803 3.458  3.123  1.927  -2.433 H61  2GL 25 
2GL H62  2H6  H 0 1 N N N -7.313  4.163 3.364  2.645  3.592  -2.814 H62  2GL 26 
2GL H63  3H6  H 0 1 N N N -8.510  5.499 3.503  3.625  3.258  -1.374 H63  2GL 27 
# 
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 
2GL O1  C1   SING N N 1  
2GL O1  HO1  SING N N 2  
2GL C1  C2   SING N N 3  
2GL C1  O5   SING N N 4  
2GL C1  H1   SING N N 5  
2GL C2  C3   SING N N 6  
2GL C2  H21  SING N N 7  
2GL C2  H22  SING N N 8  
2GL C3  O3   SING N N 9  
2GL C3  C4   SING N N 10 
2GL C3  H3   SING N N 11 
2GL O3  HO3  SING N N 12 
2GL C4  O4   SING N N 13 
2GL C4  C5   SING N N 14 
2GL C4  H4   SING N N 15 
2GL O4  CO4  SING N N 16 
2GL CME CO4  SING N N 17 
2GL CME HM41 SING N N 18 
2GL CME HM42 SING N N 19 
2GL CME HM43 SING N N 20 
2GL CO4 OC4  DOUB N N 21 
2GL C5  O5   SING N N 22 
2GL C5  C6   SING N N 23 
2GL C5  H5   SING N N 24 
2GL C6  H61  SING N N 25 
2GL C6  H62  SING N N 26 
2GL C6  H63  SING N N 27 
# 
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 
2GL SMILES           ACDLabs              10.04 O=C(OC1C(OC(O)CC1O)C)C                                                                      
2GL InChI            InChI                1.02b InChI=1/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7+,8+/m1/s1 
2GL InChIKey         InChI                1.02b VJCDYXNEQSTOMG-GVYWOMJSBS                                                                   
2GL SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1OC(C)=O                                                     
2GL SMILES           CACTVS               3.341 C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O                                                          
2GL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC(=O)C                                                 
2GL SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)O)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 
2GL "SYSTEMATIC NAME" ACDLabs              10.04 4-O-acetyl-2,6-dideoxy-alpha-D-lyxo-hexopyranose             
2GL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,6S)-4,6-dihydroxy-2-methyl-oxan-3-yl] ethanoate" 
# 
