data_PRDCC_900032
# 
_chem_comp.id                                    PRD_900032 
_chem_comp.name                                  "alpha-D-fructofuranosyl alpha-D-glucopyranoside" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C12 H22 O11" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        342.296 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900032 C1     C1  C 0 1 N N R 18.375 18.064 35.485 1.059  -0.982 -0.901 GLC 1 C1  polymer 1 1 1  ? ? ? 
PRD_900032 C2     C2  C 0 1 N N R 19.537 18.639 34.705 2.300  -1.582 -0.236 GLC 1 C2  polymer 1 1 2  ? ? ? 
PRD_900032 C3     C3  C 0 1 N N S 19.713 17.852 33.421 2.700  -0.713 0.961  GLC 1 C3  polymer 1 1 3  ? ? ? 
PRD_900032 C4     C4  C 0 1 N N S 19.993 16.413 33.836 2.935  0.722  0.479  GLC 1 C4  polymer 1 1 4  ? ? ? 
PRD_900032 C5     C5  C 0 1 N N R 18.817 15.853 34.642 1.669  1.233  -0.213 GLC 1 C5  polymer 1 1 5  ? ? ? 
PRD_900032 C6     C6  C 0 1 N N N 19.122 14.460 35.173 1.916  2.645  -0.750 GLC 1 C6  polymer 1 1 6  ? ? ? 
PRD_900032 O2     O2  O 0 1 N N N 19.245 19.981 34.417 2.007  -2.907 0.213  GLC 1 O2  polymer 1 1 7  ? ? ? 
PRD_900032 O3     O3  O 0 1 N N N 20.776 18.401 32.678 3.900  -1.225 1.543  GLC 1 O3  polymer 1 1 8  ? ? ? 
PRD_900032 O4     O4  O 0 1 N N N 20.210 15.636 32.683 3.238  1.557  1.598  GLC 1 O4  polymer 1 1 9  ? ? ? 
PRD_900032 O5     O5  O 0 1 N N N 18.533 16.677 35.751 1.336  0.363  -1.297 GLC 1 O5  polymer 1 1 10 ? ? ? 
PRD_900032 O6     O6  O 0 1 N N N 20.502 14.328 35.445 0.702  3.167  -1.293 GLC 1 O6  polymer 1 1 11 ? ? ? 
PRD_900032 O1     O1  O 0 1 N N N 17.230 18.281 34.697 -0.030 -0.991 0.024  Z9N 2 O1  polymer 1 1 12 ? ? ? 
PRD_900032 "C1'"  C7  C 0 1 N N N 15.351 19.562 35.419 -1.513 -1.847 -1.699 Z9N 2 C1  polymer 1 1 13 ? ? ? 
PRD_900032 "O1'"  O7  O 0 1 N N N 13.963 19.361 35.565 -1.296 -3.161 -1.182 Z9N 2 O2  polymer 1 1 14 ? ? ? 
PRD_900032 "C2'"  C8  C 0 1 N N R 15.971 18.190 35.322 -1.311 -0.820 -0.584 Z9N 2 C2  polymer 1 1 15 ? ? ? 
PRD_900032 "O2'"  O8  O 0 1 N N N 15.173 17.376 34.486 -2.357 -0.940 0.405  Z9N 2 O3  polymer 1 1 16 ? ? ? 
PRD_900032 "C3'"  C9  C 0 1 N N S 15.946 17.572 36.709 -1.454 0.614  -1.141 Z9N 2 C3  polymer 1 1 17 ? ? ? 
PRD_900032 "O3'"  O9  O 0 1 N N N 15.270 18.422 37.618 -2.253 0.614  -2.326 Z9N 2 O4  polymer 1 1 18 ? ? ? 
PRD_900032 "C4'"  C10 C 0 1 N N S 15.205 16.264 36.555 -2.166 1.388  -0.008 Z9N 2 C4  polymer 1 1 19 ? ? ? 
PRD_900032 "O4'"  O10 O 0 1 N N N 15.838 15.225 37.286 -1.342 2.455  0.464  Z9N 2 O5  polymer 1 1 20 ? ? ? 
PRD_900032 "C5'"  C11 C 0 1 N N R 15.125 16.066 35.045 -2.371 0.326  1.101  Z9N 2 C5  polymer 1 1 21 ? ? ? 
PRD_900032 "C6'"  C12 C 0 1 N N N 13.852 15.327 34.659 -3.715 0.535  1.800  Z9N 2 C6  polymer 1 1 22 ? ? ? 
PRD_900032 "O6'"  O11 O 0 1 N N N 12.948 16.102 33.922 -3.864 -0.428 2.845  Z9N 2 O6  polymer 1 1 23 ? ? ? 
PRD_900032 H1     H1  H 0 1 N N N 18.286 18.615 36.433 0.795  -1.572 -1.779 GLC 1 H1  polymer 1 1 24 ? ? ? 
PRD_900032 H2     H2  H 0 1 N N N 20.454 18.559 35.308 3.119  -1.612 -0.954 GLC 1 H2  polymer 1 1 25 ? ? ? 
PRD_900032 H3     H4  H 0 1 N N N 18.777 17.885 32.845 1.900  -0.723 1.701  GLC 1 H3  polymer 1 1 26 ? ? ? 
PRD_900032 H4     H6  H 0 1 N N N 20.889 16.401 34.474 3.768  0.738  -0.223 GLC 1 H4  polymer 1 1 27 ? ? ? 
PRD_900032 H5     H8  H 0 1 N N N 17.940 15.792 33.981 0.847  1.255  0.502  GLC 1 H5  polymer 1 1 28 ? ? ? 
PRD_900032 H6     H10 H 0 1 N N N 18.828 13.713 34.421 2.677  2.609  -1.530 GLC 1 H61 polymer 1 1 29 ? ? ? 
PRD_900032 H6A    H9  H 0 1 N N N 18.552 14.292 36.099 2.257  3.287  0.062  GLC 1 H62 polymer 1 1 30 ? ? ? 
PRD_900032 HO2    H3  H 0 1 N N N 19.963 20.363 33.926 1.742  -3.512 -0.494 GLC 1 HO2 polymer 1 1 31 ? ? ? 
PRD_900032 HO3    H5  H 0 1 N N N 20.888 17.909 31.873 3.825  -2.134 1.864  GLC 1 HO3 polymer 1 1 32 ? ? ? 
PRD_900032 HO4    H7  H 0 1 N N N 20.385 14.737 32.935 4.027  1.288  2.088  GLC 1 HO4 polymer 1 1 33 ? ? ? 
PRD_900032 HO6    H11 H 0 1 N N N 20.678 13.455 35.775 0.785  4.061  -1.653 GLC 1 HO6 polymer 1 1 34 ? ? ? 
PRD_900032 "H1'A" H13 H 0 1 N N N 15.558 20.139 34.505 -2.530 -1.771 -2.084 Z9N 2 H11 polymer 1 1 35 ? ? ? 
PRD_900032 "H1'"  H12 H 0 1 N N N 15.752 20.100 36.291 -0.804 -1.652 -2.505 Z9N 2 H12 polymer 1 1 36 ? ? ? 
PRD_900032 "HO1'" H14 H 0 1 N N N 13.526 20.202 35.631 -1.406 -3.865 -1.836 Z9N 2 H2O polymer 1 1 37 ? ? ? 
PRD_900032 "H3'"  H15 H 0 1 N N N 16.976 17.376 37.043 -0.474 1.046  -1.340 Z9N 2 H31 polymer 1 1 38 ? ? ? 
PRD_900032 "HO3'" H16 H 0 1 N N N 15.263 18.023 38.480 -2.375 1.489  -2.718 Z9N 2 H4O polymer 1 1 39 ? ? ? 
PRD_900032 "H4'"  H17 H 0 1 N N N 14.182 16.404 36.933 -3.127 1.770  -0.352 Z9N 2 H41 polymer 1 1 40 ? ? ? 
PRD_900032 "HO4'" H18 H 0 1 N N N 15.353 14.416 37.172 -1.740 2.974  1.176  Z9N 2 H5O polymer 1 1 41 ? ? ? 
PRD_900032 "H5'"  H19 H 0 1 N N N 15.994 15.478 34.715 -1.555 0.370  1.823  Z9N 2 H51 polymer 1 1 42 ? ? ? 
PRD_900032 "H6'"  H20 H 0 1 N N N 14.130 14.451 34.055 -3.753 1.539  2.223  Z9N 2 H61 polymer 1 1 43 ? ? ? 
PRD_900032 "H6'A" H21 H 0 1 N N N 13.352 14.994 35.580 -4.523 0.415  1.078  Z9N 2 H62 polymer 1 1 44 ? ? ? 
PRD_900032 "HO6'" H22 H 0 1 N N N 12.180 15.583 33.715 -4.695 -0.354 3.333  Z9N 2 H6O polymer 1 1 45 ? ? ? 
# 
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 
PRD_900032 C1    O1     SING N N 1  
PRD_900032 C1    C2     SING N N 2  
PRD_900032 C1    O5     SING N N 3  
PRD_900032 O1    "C2'"  SING N N 4  
PRD_900032 C2    C3     SING N N 5  
PRD_900032 C2    O2     SING N N 6  
PRD_900032 C3    C4     SING N N 7  
PRD_900032 C3    O3     SING N N 8  
PRD_900032 C4    O4     SING N N 9  
PRD_900032 C4    C5     SING N N 10 
PRD_900032 C5    C6     SING N N 11 
PRD_900032 C5    O5     SING N N 12 
PRD_900032 C6    O6     SING N N 13 
PRD_900032 "C1'" "C2'"  SING N N 14 
PRD_900032 "C1'" "O1'"  SING N N 15 
PRD_900032 "C2'" "O2'"  SING N N 16 
PRD_900032 "C2'" "C3'"  SING N N 17 
PRD_900032 "O2'" "C5'"  SING N N 18 
PRD_900032 "C3'" "C4'"  SING N N 19 
PRD_900032 "C3'" "O3'"  SING N N 20 
PRD_900032 "C4'" "C5'"  SING N N 21 
PRD_900032 "C4'" "O4'"  SING N N 22 
PRD_900032 "C5'" "C6'"  SING N N 23 
PRD_900032 "C6'" "O6'"  SING N N 24 
PRD_900032 C1    H1     SING N N 25 
PRD_900032 C2    H2     SING N N 26 
PRD_900032 O2    HO2    SING N N 27 
PRD_900032 C3    H3     SING N N 28 
PRD_900032 O3    HO3    SING N N 29 
PRD_900032 C4    H4     SING N N 30 
PRD_900032 O4    HO4    SING N N 31 
PRD_900032 C5    H5     SING N N 32 
PRD_900032 C6    H6A    SING N N 33 
PRD_900032 C6    H6     SING N N 34 
PRD_900032 O6    HO6    SING N N 35 
PRD_900032 "C1'" "H1'"  SING N N 36 
PRD_900032 "C1'" "H1'A" SING N N 37 
PRD_900032 "O1'" "HO1'" SING N N 38 
PRD_900032 "C3'" "H3'"  SING N N 39 
PRD_900032 "O3'" "HO3'" SING N N 40 
PRD_900032 "C4'" "H4'"  SING N N 41 
PRD_900032 "O4'" "HO4'" SING N N 42 
PRD_900032 "C5'" "H5'"  SING N N 43 
PRD_900032 "C6'" "H6'"  SING N N 44 
PRD_900032 "C6'" "H6'A" SING N N 45 
PRD_900032 "O6'" "HO6'" SING N N 46 
# 
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 
PRD_900032 SMILES           ACDLabs              11.02 "O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO"                                                                                                      
PRD_900032 SMILES_CANONICAL CACTVS               3.352 "OC[C@H]1O[C@H](O[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"                                                                
PRD_900032 SMILES           CACTVS               3.352 "OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"                                                                              
PRD_900032 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O"                                                           
PRD_900032 SMILES           "OpenEye OEToolkits" 1.7.0 "C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O"                                                                                                  
PRD_900032 InChI            InChI                1.03  
;InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+
 ,9-,10+,11-,12-/m1/s1
;
PRD_900032 InChIKey         InChI                1.03  CZMRCDWAGMRECN-GWRCVIBKSA-N                                                                                                                      
# 
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 
PRD_900032 "SYSTEMATIC NAME" ACDLabs              11.02 "alpha-D-fructofuranosyl alpha-D-glucopyranoside"                                                                            
PRD_900032 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 
;(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-trio
 l
;
# 
