data_FRU
# 
_chem_comp.id                                    FRU 
_chem_comp.name                                  FRUCTOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_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                     FRU 
_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        1AF6 
_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 
FRU C1  C1  C 0 1 N N N -6.763 20.037 85.842 0.791  1.055  -1.776 C1  FRU 1  
FRU C2  C2  C 0 1 N N R -7.004 18.781 84.967 0.144  -0.149 -1.090 C2  FRU 2  
FRU C3  C3  C 0 1 N N S -7.244 17.468 85.783 -1.304 0.188  -0.689 C3  FRU 3  
FRU C4  C4  C 0 1 N N S -6.885 16.423 84.693 -1.307 0.081  0.857  C4  FRU 4  
FRU C5  C5  C 0 1 N N R -5.586 17.071 84.173 0.198  0.230  1.193  C5  FRU 5  
FRU C6  C6  C 0 1 N N N -5.172 16.631 82.793 0.518  -0.427 2.536  C6  FRU 6  
FRU O1  O1  O 0 1 N N N -5.779 19.828 86.850 2.138  0.735  -2.130 O1  FRU 7  
FRU O2  O2  O 0 1 N Y N -8.144 19.005 84.091 0.154  -1.273 -1.972 O2  FRU 8  
FRU O3  O3  O 0 1 N N N -8.614 17.357 86.194 -2.215 -0.752 -1.261 O3  FRU 9  
FRU O4  O4  O 0 1 N N N -6.688 15.124 85.236 -2.072 1.137  1.440  O4  FRU 10 
FRU O5  O5  O 0 1 N N N -5.832 18.505 84.123 0.858  -0.467 0.115  O5  FRU 11 
FRU O6  O6  O 0 1 N N N -3.807 16.950 82.588 1.919  -0.319 2.798  O6  FRU 12 
FRU H11 1H1 H 0 1 N N N -6.506 20.919 85.211 0.229  1.307  -2.675 H11 FRU 13 
FRU H12 2H1 H 0 1 N N N -7.717 20.403 86.286 0.787  1.906  -1.095 H12 FRU 14 
FRU H3  H3  H 0 1 N N N -6.666 17.378 86.732 -1.560 1.202  -0.998 H3  FRU 15 
FRU H4  H4  H 0 1 N N N -7.663 16.236 83.917 -1.680 -0.890 1.179  H4  FRU 16 
FRU H5  H5  H 0 1 N N N -4.761 16.765 84.859 0.487  1.281  1.203  H5  FRU 17 
FRU H61 1H6 H 0 1 N N N -5.385 15.551 82.612 0.235  -1.479 2.503  H61 FRU 18 
FRU H62 2H6 H 0 1 N N N -5.828 17.057 81.999 -0.037 0.074  3.328  H62 FRU 19 
FRU HO1 HO1 H 0 1 N N N -5.631 20.598 87.386 2.508  1.518  -2.558 HO1 FRU 20 
FRU HO2 HO2 H 0 1 N N N -8.291 18.235 83.554 1.080  -1.452 -2.186 HO2 FRU 21 
FRU HO3 HO3 H 0 1 N N N -8.759 16.559 86.689 -3.101 -0.491 -0.977 HO3 FRU 22 
FRU HO4 HO4 H 0 1 N N N -6.468 14.484 84.568 -2.034 1.013  2.399  HO4 FRU 23 
FRU HO6 HO6 H 0 1 N N N -3.545 16.672 81.717 2.078  -0.745 3.651  HO6 FRU 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 
FRU C1 C2  SING N N 1  
FRU C1 O1  SING N N 2  
FRU C1 H11 SING N N 3  
FRU C1 H12 SING N N 4  
FRU C2 C3  SING N N 5  
FRU C2 O2  SING N N 6  
FRU C2 O5  SING N N 7  
FRU C3 C4  SING N N 8  
FRU C3 O3  SING N N 9  
FRU C3 H3  SING N N 10 
FRU C4 C5  SING N N 11 
FRU C4 O4  SING N N 12 
FRU C4 H4  SING N N 13 
FRU C5 C6  SING N N 14 
FRU C5 O5  SING N N 15 
FRU C5 H5  SING N N 16 
FRU C6 O6  SING N N 17 
FRU C6 H61 SING N N 18 
FRU C6 H62 SING N N 19 
FRU O1 HO1 SING N N 20 
FRU O2 HO2 SING N N 21 
FRU O3 HO3 SING N N 22 
FRU O4 HO4 SING N N 23 
FRU O6 HO6 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 
FRU SMILES           ACDLabs              10.04 OC1C(O)C(OC1(O)CO)CO                                                              
FRU InChI            InChI                1.02b InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 
FRU InChIKey         InChI                1.02b RFSUNEUAIZKAJO-ARQDHWQXBD                                                         
FRU SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O                                             
FRU SMILES           CACTVS               3.341 OC[CH]1O[C](O)(CO)[CH](O)[CH]1O                                                   
FRU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O                                         
FRU SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)(CO)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 
FRU "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-fructofuranose                                   
FRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 
# 
