data_ABE
# 
_chem_comp.id                                    ABE 
_chem_comp.name                                  ABEQUOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 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                        148.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABE 
_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        1MFA 
_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 
ABE C1  C1  C 0 1 N N S 13.727 -9.324  60.732 0.906  -0.545 -0.884 C1  ABE 1  
ABE C2  C2  C 0 1 N N R 14.894 -8.388  60.961 -0.552 -0.352 -1.305 C2  ABE 2  
ABE C3  C3  C 0 1 N N N 14.386 -7.023  61.420 -1.146 0.824  -0.522 C3  ABE 3  
ABE C4  C4  C 0 1 N N R 13.388 -6.513  60.376 -0.926 0.577  0.974  C4  ABE 4  
ABE C5  C5  C 0 1 N N R 12.217 -7.492  60.277 0.560  0.315  1.222  C5  ABE 5  
ABE C6  C6  C 0 1 N N N 11.194 -7.030  59.224 0.795  0.102  2.719  C6  ABE 6  
ABE O1  O1  O 0 1 N Y N 13.177 -9.668  62.031 1.636  0.655  -1.143 O1  ABE 7  
ABE O2  O2  O 0 1 N N N 15.716 -8.973  61.951 -0.613 -0.076 -2.706 O2  ABE 8  
ABE O4  O4  O 0 1 N N N 14.026 -6.378  59.100 -1.691 -0.556 1.388  O4  ABE 9  
ABE O5  O5  O 0 1 N N N 12.736 -8.770  59.890 0.971  -0.848 0.507  O5  ABE 10 
ABE H1  H1  H 0 1 N N N 14.090 -10.234 60.201 1.342  -1.365 -1.454 H1  ABE 11 
ABE H2  H2  H 0 1 N N N 15.472 -8.234  60.020 -1.118 -1.257 -1.087 H2  ABE 12 
ABE H31 1H3 H 0 1 N N N 13.958 -7.045  62.449 -0.650 1.748  -0.818 H31 ABE 13 
ABE H32 2H3 H 0 1 N N N 15.211 -6.299  61.616 -2.214 0.898  -0.728 H32 ABE 14 
ABE H4  H4  H 0 1 N N N 13.010 -5.511  60.687 -1.240 1.455  1.538  H4  ABE 15 
ABE H5  H5  H 0 1 N N N 11.702 -7.545  61.264 1.141  1.173  0.883  H5  ABE 16 
ABE H61 1H6 H 0 1 N N N 10.340 -7.743  59.151 1.855  -0.081 2.898  H61 ABE 17 
ABE H62 2H6 H 0 1 N N N 10.843 -5.990  59.421 0.484  0.992  3.266  H62 ABE 18 
ABE H63 3H6 H 0 1 N N N 11.673 -6.862  58.231 0.215  -0.755 3.060  H63 ABE 19 
ABE HO1 HO1 H 0 1 N N N 12.444 -10.255 61.887 2.549  0.491  -0.869 HO1 ABE 20 
ABE HO2 HO2 H 0 1 N N N 16.448 -8.385  62.094 -0.223 -0.837 -3.158 HO2 ABE 21 
ABE HO4 HO4 H 0 1 N N N 13.407 -6.061  58.452 -2.618 -0.349 1.208  HO4 ABE 22 
# 
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 
ABE C1 C2  SING N N 1  
ABE C1 O1  SING N N 2  
ABE C1 O5  SING N N 3  
ABE C1 H1  SING N N 4  
ABE C2 C3  SING N N 5  
ABE C2 O2  SING N N 6  
ABE C2 H2  SING N N 7  
ABE C3 C4  SING N N 8  
ABE C3 H31 SING N N 9  
ABE C3 H32 SING N N 10 
ABE C4 C5  SING N N 11 
ABE C4 O4  SING N N 12 
ABE C4 H4  SING N N 13 
ABE C5 C6  SING N N 14 
ABE C5 O5  SING N N 15 
ABE C5 H5  SING N N 16 
ABE C6 H61 SING N N 17 
ABE C6 H62 SING N N 18 
ABE C6 H63 SING N N 19 
ABE O1 HO1 SING N N 20 
ABE O2 HO2 SING N N 21 
ABE O4 HO4 SING N N 22 
# 
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 
ABE SMILES           ACDLabs              10.04 OC1C(OC(O)C(O)C1)C                                                       
ABE InChI            InChI                1.02b InChI=1/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 
ABE InChIKey         InChI                1.02b KYPWIZMAJMNPMJ-KAZBKCHUBR                                                
ABE SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O                                         
ABE SMILES           CACTVS               3.341 C[CH]1O[CH](O)[CH](O)C[CH]1O                                             
ABE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@@H](C[C@H]([C@H](O1)O)O)O                                     
ABE SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(CC(C(O1)O)O)O                                                       
# 
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 
ABE "SYSTEMATIC NAME" ACDLabs              10.04 3,6-dideoxy-alpha-D-xylo-hexopyranose   
ABE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,5R,6R)-6-methyloxane-2,3,5-triol 
# 
