data_ALL
# 
_chem_comp.id                                    ALL 
_chem_comp.name                                  D-ALLOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O6" 
_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                        180.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALL 
_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                  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 
ALL "C1'"  C1*  C 0 1 N N R 4.859  7.133 10.458 1.141  0.200  -0.902 "C1'"  ALL 1  
ALL "C2'"  C2*  C 0 1 N N R 5.190  8.536 11.023 0.009  -0.518 -1.640 "C2'"  ALL 2  
ALL "C3'"  C3*  C 0 1 N N R 4.750  8.629 12.481 -1.314 -0.232 -0.923 "C3'"  ALL 3  
ALL "C4'"  C4*  C 0 1 N N S 3.247  8.334 12.570 -1.160 -0.604 0.555  "C4'"  ALL 4  
ALL "C5'"  C5*  C 0 1 N N R 2.995  6.960 11.933 0.059  0.122  1.127  "C5'"  ALL 5  
ALL "C6'"  C6*  C 0 1 N N N 1.590  6.455 12.004 0.201  -0.213 2.613  "C6'"  ALL 6  
ALL "O1'"  O1*  O 0 1 N Y N 5.242  7.006 9.107  2.375  -0.035 -1.583 "O1'"  ALL 7  
ALL "O2'"  O2*  O 0 1 N N N 6.585  8.761 10.925 -0.061 -0.043 -2.986 "O2'"  ALL 8  
ALL "O3'"  O3*  O 0 1 N N N 5.473  7.595 13.234 -1.635 1.154  -1.043 "O3'"  ALL 9  
ALL "O4'"  O4*  O 0 1 N N N 2.787  8.270 13.925 -2.331 -0.209 1.272  "O4'"  ALL 10 
ALL "O5'"  O5*  O 0 1 N N N 3.467  6.921 10.592 1.235  -0.289 0.433  "O5'"  ALL 11 
ALL "O6'"  O6*  O 0 1 N N N 0.684  7.345 11.299 1.337  0.466  3.149  "O6'"  ALL 12 
ALL "H1'"  H1*  H 0 1 N N N 5.432  6.367 11.031 0.938  1.271  -0.882 "H1'"  ALL 13 
ALL "H2'"  H2*  H 0 1 N N N 4.645  9.310 10.434 0.199  -1.591 -1.641 "H2'"  ALL 14 
ALL "H3'"  H3*  H 0 1 N N N 4.961  9.644 12.889 -2.108 -0.831 -1.369 "H3'"  ALL 15 
ALL "H4'"  H4*  H 0 1 N N N 2.703  9.156 12.049 -1.021 -1.681 0.648  "H4'"  ALL 16 
ALL "H5'"  H5*  H 0 1 N N N 3.583  6.258 12.569 -0.072 1.198  1.010  "H5'"  ALL 17 
ALL "H6'1" 1H6* H 0 0 N N N 1.509  5.406 11.632 0.333  -1.289 2.731  "H6'1" ALL 18 
ALL "H6'2" 2H6* H 0 0 N N N 1.265  6.286 13.057 -0.695 0.102  3.145  "H6'2" ALL 19 
ALL "HO'1" 1HO* H 0 0 N N N 5.038  6.145 8.760  3.061  0.437  -1.091 "HO'1" ALL 20 
ALL "HO'2" 2HO* H 0 0 N N N 6.788  9.621 11.271 0.793  -0.237 -3.396 "HO'2" ALL 21 
ALL "HO'3" 3HO* H 0 0 N N N 5.199  7.652 14.141 -1.709 1.343  -1.988 "HO'3" ALL 22 
ALL "HO'4" 4HO* H 0 0 N N N 1.856  8.087 13.980 -3.074 -0.683 0.876  "HO'4" ALL 23 
ALL "HO'6" 6HO* H 0 0 N N N -0.209 7.024 11.344 1.391  0.228  4.084  "HO'6" ALL 24 
# 
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 
ALL "C1'" "C2'"  SING N N 1  
ALL "C1'" "O1'"  SING N N 2  
ALL "C1'" "O5'"  SING N N 3  
ALL "C1'" "H1'"  SING N N 4  
ALL "C2'" "C3'"  SING N N 5  
ALL "C2'" "O2'"  SING N N 6  
ALL "C2'" "H2'"  SING N N 7  
ALL "C3'" "C4'"  SING N N 8  
ALL "C3'" "O3'"  SING N N 9  
ALL "C3'" "H3'"  SING N N 10 
ALL "C4'" "C5'"  SING N N 11 
ALL "C4'" "O4'"  SING N N 12 
ALL "C4'" "H4'"  SING N N 13 
ALL "C5'" "C6'"  SING N N 14 
ALL "C5'" "O5'"  SING N N 15 
ALL "C5'" "H5'"  SING N N 16 
ALL "C6'" "O6'"  SING N N 17 
ALL "C6'" "H6'1" SING N N 18 
ALL "C6'" "H6'2" SING N N 19 
ALL "O1'" "HO'1" SING N N 20 
ALL "O2'" "HO'2" SING N N 21 
ALL "O3'" "HO'3" SING N N 22 
ALL "O4'" "HO'4" SING N N 23 
ALL "O6'" "HO'6" SING N N 24 
# 
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 
ALL SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1O)CO                                                           
ALL InChI            InChI                1.02b InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 
ALL InChIKey         InChI                1.02b WQZGKKKJIJFFOK-QZABAPFNBC                                                      
ALL SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O                                     
ALL SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O                                            
ALL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O                                 
ALL SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)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 
ALL "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-allopyranose                                    
ALL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 
# 
