data_RAF
# 
_chem_comp.id                                    RAF 
_chem_comp.name                                  raffinose 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C18 H32 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-28 
_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                        504.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RAF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BYN 
_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 
RAF "O6'"  "O6'"  O 0 1 N N N 38.633 37.427 10.428 0.856  3.253  -1.686 "O6'"  RAF 1  
RAF "C6'"  "C6'"  C 0 1 N N N 38.413 36.328 10.924 0.292  3.125  -0.380 "C6'"  RAF 2  
RAF "C5'"  "C5'"  C 0 1 N N R 39.565 35.509 11.458 -1.233 3.053  -0.487 "C5'"  RAF 3  
RAF "C4'"  "C4'"  C 0 1 N N S 39.103 34.212 12.105 -1.871 3.032  0.925  "C4'"  RAF 4  
RAF "O4'"  "O4'"  O 0 1 N N N 39.154 33.130 11.170 -2.076 4.358  1.417  "O4'"  RAF 5  
RAF "C3'"  "C3'"  C 0 1 N N S 40.095 34.048 13.244 -3.224 2.330  0.626  "C3'"  RAF 6  
RAF "O3'"  "O3'"  O 0 1 N N N 39.614 33.216 14.313 -3.702 1.636  1.780  "O3'"  RAF 7  
RAF "O2'"  "O2'"  O 0 1 N N N 40.254 36.248 12.477 -1.632 1.815  -1.097 "O2'"  RAF 8  
RAF "C2'"  "C2'"  C 0 1 N N S 40.342 35.486 13.692 -2.839 1.337  -0.492 "C2'"  RAF 9  
RAF "C1'"  "C1'"  C 0 1 N N N 41.719 35.624 14.348 -3.954 1.274  -1.537 "C1'"  RAF 10 
RAF "O1'"  "O1'"  O 0 1 N N N 42.251 36.937 14.132 -3.528 0.472  -2.640 "O1'"  RAF 11 
RAF O1     O1     O 0 1 N N N 39.313 35.879 14.615 -2.621 0.040  0.066  O1     RAF 12 
RAF C1     C1     C 0 1 N N R 38.982 37.276 14.648 -2.103 -0.913 -0.864 C1     RAF 13 
RAF C2     C2     C 0 1 N N R 39.019 37.840 16.075 -2.936 -2.195 -0.799 C2     RAF 14 
RAF O2     O2     O 0 1 N N N 40.268 37.542 16.703 -4.305 -1.890 -1.072 O2     RAF 15 
RAF C3     C3     C 0 1 N N S 37.896 37.254 16.930 -2.816 -2.802 0.603  C3     RAF 16 
RAF O3     O3     O 0 1 N N N 37.902 37.862 18.231 -3.532 -4.038 0.651  O3     RAF 17 
RAF C4     C4     C 0 1 N N S 36.536 37.415 16.251 -1.338 -3.053 0.914  C4     RAF 18 
RAF O4     O4     O 0 1 N N N 35.526 36.752 17.029 -1.208 -3.551 2.247  O4     RAF 19 
RAF C5     C5     C 0 1 N N R 36.601 36.843 14.828 -0.566 -1.737 0.782  C5     RAF 20 
RAF O5     O5     O 0 1 N N N 37.671 37.465 14.101 -0.745 -1.212 -0.535 O5     RAF 21 
RAF C6     C6     C 0 1 N N N 35.310 37.067 14.049 0.922  -1.991 1.033  C6     RAF 22 
RAF O6     O6     O 0 1 N N N 35.065 38.471 13.984 1.629  -0.749 1.001  O6     RAF 23 
RAF C1,    C1,    C 0 1 N N S 33.839 38.847 13.351 3.010  -0.858 1.351  C1,    RAF 24 
RAF O5,    O5,    O 0 1 N N N 32.686 38.320 14.037 3.709  -1.560 0.321  O5,    RAF 25 
RAF C5,    C5,    C 0 1 N N R 32.459 38.820 15.365 3.626  -0.942 -0.965 C5,    RAF 26 
RAF C6,    C6,    C 0 1 N N N 31.220 38.143 15.949 4.383  -1.791 -1.988 C6,    RAF 27 
RAF O6,    O6,    O 0 1 N N N 31.390 36.723 15.864 3.732  -3.055 -2.133 O6,    RAF 28 
RAF C4,    C4,    C 0 1 N N R 32.341 40.349 15.371 4.249  0.455  -0.900 C4,    RAF 29 
RAF O4,    O4,    O 0 1 N N N 31.153 40.743 14.668 5.633  0.345  -0.562 O4,    RAF 30 
RAF C3,    C3,    C 0 1 N N S 33.572 40.964 14.701 3.525  1.279  0.169  C3,    RAF 31 
RAF O3,    O3,    O 0 1 N N N 33.454 42.392 14.640 4.147  2.560  0.288  O3,    RAF 32 
RAF C2,    C2,    C 0 1 N N R 33.771 40.379 13.297 3.608  0.542  1.509  C2,    RAF 33 
RAF O2,    O2,    O 0 1 N N N 34.960 40.907 12.691 2.874  1.266  2.498  O2,    RAF 34 
RAF "HO6'" "HO6'" H 0 0 N N N 38.690 38.080 11.116 1.810  3.410  -1.689 "HO6'" RAF 35 
RAF "H6'"  "H6'"  H 0 1 N N N 37.739 36.504 11.776 0.666  2.216  0.090  "H6'"  RAF 36 
RAF "H6'A" "H6'A" H 0 0 N N N 38.030 35.730 10.084 0.573  3.988  0.224  "H6'A" RAF 37 
RAF "H5'"  "H5'"  H 0 1 N N N 40.211 35.284 10.596 -1.612 3.899  -1.061 "H5'"  RAF 38 
RAF "H4'"  "H4'"  H 0 1 N N N 38.059 34.224 12.451 -1.269 2.446  1.619  "H4'"  RAF 39 
RAF "HO4'" "HO4'" H 0 0 N N N 39.165 33.476 10.285 -1.263 4.871  1.516  "HO4'" RAF 40 
RAF "H3'"  "H3'"  H 0 1 N N N 41.009 33.526 12.926 -3.964 3.048  0.273  "H3'"  RAF 41 
RAF "HO3'" "HO3'" H 0 0 N N N 39.508 32.326 13.999 -3.875 2.208  2.540  "HO3'" RAF 42 
RAF "H1'"  "H1'"  H 0 1 N N N 41.622 35.449 15.430 -4.846 0.834  -1.091 "H1'"  RAF 43 
RAF "H1'A" "H1'A" H 0 0 N N N 42.401 34.886 13.901 -4.182 2.281  -1.887 "H1'A" RAF 44 
RAF "HO1'" "HO1'" H 0 0 N N N 42.369 37.373 14.968 -4.187 0.388  -3.343 "HO1'" RAF 45 
RAF H1     H1     H 0 1 N N N 39.733 37.814 14.051 -2.150 -0.500 -1.872 H1     RAF 46 
RAF H2     H2     H 0 1 N N N 38.889 38.929 15.997 -2.568 -2.908 -1.538 H2     RAF 47 
RAF HO2    HO2    H 0 1 N N N 40.947 37.476 16.042 -4.455 -1.497 -1.943 HO2    RAF 48 
RAF H3     H3     H 0 1 N N N 38.074 36.175 17.046 -3.232 -2.111 1.336  H3     RAF 49 
RAF HO3    HO3    H 0 1 N N N 37.903 37.185 18.897 -4.475 -3.954 0.457  HO3    RAF 50 
RAF H4     H4     H 0 1 N N N 36.276 38.482 16.184 -0.936 -3.783 0.211  H4     RAF 51 
RAF HO4    HO4    H 0 1 N N N 35.850 36.606 17.910 -1.677 -4.382 2.404  HO4    RAF 52 
RAF H5     H5     H 0 1 N N N 36.764 35.760 14.931 -0.941 -1.021 1.513  H5     RAF 53 
RAF H6     H6     H 0 1 N N N 35.410 36.657 13.033 1.051  -2.458 2.009  H6     RAF 54 
RAF H6A    H6A    H 0 1 N N N 34.472 36.559 14.550 1.313  -2.652 0.259  H6A    RAF 55 
RAF H1,    H1,    H 0 1 N N N 33.824 38.422 12.336 3.105  -1.402 2.291  H1,    RAF 56 
RAF H5,    H5,    H 0 1 N N N 33.322 38.576 16.001 2.581  -0.861 -1.263 H5,    RAF 57 
RAF H6,    H6,    H 0 1 N N N 31.095 38.440 17.001 4.396  -1.277 -2.949 H6,    RAF 58 
RAF H6,A   H6,A   H 0 0 N N N 30.326 38.448 15.385 5.406  -1.946 -1.646 H6,A   RAF 59 
RAF HO6,   HO6,   H 0 0 N N N 31.428 36.462 14.951 4.159  -3.647 -2.768 HO6,   RAF 60 
RAF H4,    H4,    H 0 1 N N N 32.281 40.707 16.410 4.148  0.944  -1.869 H4,    RAF 61 
RAF HO4,   HO4,   H 0 0 N N N 30.435 40.830 15.283 6.092  1.194  -0.503 HO4,   RAF 62 
RAF H3,    H3,    H 0 1 N N N 34.455 40.716 15.308 2.480  1.406  -0.115 H3,    RAF 63 
RAF HO3,   HO3,   H 0 0 N N N 33.428 42.746 15.521 3.739  3.136  0.948  HO3,   RAF 64 
RAF H2,    H2,    H 0 1 N N N 32.906 40.669 12.682 4.651  0.461  1.816  H2,    RAF 65 
RAF HO2,   HO2,   H 0 0 N N N 34.816 41.024 11.759 2.880  0.854  3.373  HO2,   RAF 66 
# 
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 
RAF "O6'" "C6'"  SING N N 1  
RAF "C6'" "C5'"  SING N N 2  
RAF "C5'" "C4'"  SING N N 3  
RAF "C5'" "O2'"  SING N N 4  
RAF "C4'" "O4'"  SING N N 5  
RAF "C4'" "C3'"  SING N N 6  
RAF "C3'" "O3'"  SING N N 7  
RAF "C3'" "C2'"  SING N N 8  
RAF "O2'" "C2'"  SING N N 9  
RAF "C2'" "C1'"  SING N N 10 
RAF "C2'" O1     SING N N 11 
RAF "C1'" "O1'"  SING N N 12 
RAF O1    C1     SING N N 13 
RAF C1    C2     SING N N 14 
RAF C1    O5     SING N N 15 
RAF C2    O2     SING N N 16 
RAF C2    C3     SING N N 17 
RAF C3    O3     SING N N 18 
RAF C3    C4     SING N N 19 
RAF C4    O4     SING N N 20 
RAF C4    C5     SING N N 21 
RAF C5    O5     SING N N 22 
RAF C5    C6     SING N N 23 
RAF C6    O6     SING N N 24 
RAF O6    C1,    SING N N 25 
RAF C1,   O5,    SING N N 26 
RAF C1,   C2,    SING N N 27 
RAF O5,   C5,    SING N N 28 
RAF C5,   C6,    SING N N 29 
RAF C5,   C4,    SING N N 30 
RAF C6,   O6,    SING N N 31 
RAF C4,   O4,    SING N N 32 
RAF C4,   C3,    SING N N 33 
RAF C3,   O3,    SING N N 34 
RAF C3,   C2,    SING N N 35 
RAF C2,   O2,    SING N N 36 
RAF "O6'" "HO6'" SING N N 37 
RAF "C6'" "H6'"  SING N N 38 
RAF "C6'" "H6'A" SING N N 39 
RAF "C5'" "H5'"  SING N N 40 
RAF "C4'" "H4'"  SING N N 41 
RAF "O4'" "HO4'" SING N N 42 
RAF "C3'" "H3'"  SING N N 43 
RAF "O3'" "HO3'" SING N N 44 
RAF "C1'" "H1'"  SING N N 45 
RAF "C1'" "H1'A" SING N N 46 
RAF "O1'" "HO1'" SING N N 47 
RAF C1    H1     SING N N 48 
RAF C2    H2     SING N N 49 
RAF O2    HO2    SING N N 50 
RAF C3    H3     SING N N 51 
RAF O3    HO3    SING N N 52 
RAF C4    H4     SING N N 53 
RAF O4    HO4    SING N N 54 
RAF C5    H5     SING N N 55 
RAF C6    H6     SING N N 56 
RAF C6    H6A    SING N N 57 
RAF C1,   H1,    SING N N 58 
RAF C5,   H5,    SING N N 59 
RAF C6,   H6,    SING N N 60 
RAF C6,   H6,A   SING N N 61 
RAF O6,   HO6,   SING N N 62 
RAF C4,   H4,    SING N N 63 
RAF O4,   HO4,   SING N N 64 
RAF C3,   H3,    SING N N 65 
RAF O3,   HO3,   SING N N 66 
RAF C2,   H2,    SING N N 67 
RAF O2,   HO2,   SING N N 68 
# 
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 
RAF SMILES           ACDLabs              10.04 O2C(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)C2OC3(OC(C(O)C3O)CO)CO                                                                                                                                        
RAF InChI            InChI                1.02b InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 
RAF InChIKey         InChI                1.02b MUPFEKGTMRGPLJ-ZQSKZDJDBO                                                                                                                                                                           
RAF SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O                                                                              
RAF SMILES           CACTVS               3.341 OC[CH]1O[CH](OC[CH]2O[CH](O[C]3(CO)O[CH](CO)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                 
RAF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O                                                                     
RAF SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)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 
RAF "SYSTEMATIC NAME" ACDLabs              10.04 "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside"                                                                                                   
RAF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol 
# 
