data_RAF
#

_chem_comp.id                                   RAF
_chem_comp.name                                 raffinose
_chem_comp.type                                 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                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_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       4ZS9
_chem_comp.pdbx_subcomponent_list               "FRU GLC GLA"
_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_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_component_id
_chem_comp_atom.pdbx_ordinal
RAF  "C1'"   C6   C  0  1  N  N  N  -7.075  28.486  55.403  -3.403   1.711  -1.748  FRU  1  C1   polymer  1   1  
RAF  "C2'"   C5   C  0  1  N  N  S  -6.041  29.047  54.504  -2.574   1.440  -0.491  FRU  1  C2   polymer  1   2  
RAF  "C3'"   C4   C  0  1  N  N  S  -6.091  30.314  53.941  -2.979   2.421   0.626  FRU  1  C3   polymer  1   3  
RAF  "C4'"   C3   C  0  1  N  N  S  -4.966  30.278  52.788  -1.692   3.237   0.900  FRU  1  C4   polymer  1   4  
RAF  "C5'"   C2   C  0  1  N  N  R  -5.099  29.008  52.283  -0.890   3.028  -0.410  FRU  1  C5   polymer  1   5  
RAF  "C6'"   C1   C  0  1  N  N  N  -3.823  28.389  51.766   0.608   3.214  -0.160  FRU  1  C6   polymer  1   6  
RAF  "O1'"   O5   O  0  1  N  N  N  -8.251  28.565  54.592  -2.924   0.896  -2.820  FRU  1  O1   polymer  1   7  
RAF  O1      O6   O  0  1  N  N  N  -4.780  29.101  55.314  -2.776   0.095  -0.053  FRU  1  O2   polymer  1   8  
RAF  "O3'"   O3   O  0  1  N  N  N  -5.916  31.392  54.837  -3.378   1.707   1.798  FRU  1  O3   polymer  1   9  
RAF  "O4'"   O2   O  0  1  N  N  N  -5.213  31.285  51.796  -1.996   4.619   1.097  FRU  1  O4   polymer  1  10  
RAF  "O2'"   O4   O  0  1  N  N  N  -5.650  28.123  53.478  -1.180   1.660  -0.768  FRU  1  O5   polymer  1  11  
RAF  "O6'"   O1   O  0  1  N  N  N  -4.172  27.087  51.197   1.330   2.921  -1.358  FRU  1  O6   polymer  1  12  
RAF  C1      C7   C  0  1  N  N  R  -4.241  27.928  55.948  -2.245  -0.891  -0.941  GLC  2  C1   polymer  1  13  
RAF  C2      C8   C  0  1  N  N  R  -3.873  28.250  57.375  -3.099  -2.159  -0.865  GLC  2  C2   polymer  1  14  
RAF  C3      C9   C  0  1  N  N  S  -2.894  29.357  57.372  -3.030  -2.728   0.555  GLC  2  C3   polymer  1  15  
RAF  C4      C10  C  0  1  N  N  S  -1.639  28.930  56.690  -1.566  -2.991   0.918  GLC  2  C4   polymer  1  16  
RAF  C5      C11  C  0  1  N  N  R  -1.889  28.380  55.306  -0.770  -1.691   0.773  GLC  2  C5   polymer  1  17  
RAF  C6      C12  C  0  1  N  N  N  -0.702  27.543  54.882   0.705  -1.959   1.076  GLC  2  C6   polymer  1  18  
RAF  O2      O7   O  0  1  N  N  N  -5.089  28.610  58.102  -4.455  -1.842  -1.188  GLC  2  O2   polymer  1  19  
RAF  O3      O8   O  0  1  N  N  N  -2.522  29.752  58.742  -3.766  -3.952   0.617  GLC  2  O3   polymer  1  20  
RAF  O4      O9   O  0  1  N  N  N  -0.794  30.069  56.517  -1.483  -3.454   2.267  GLC  2  O4   polymer  1  21  
RAF  O5      O10  O  0  1  N  N  N  -3.021  27.483  55.284  -0.902  -1.200  -0.562  GLC  2  O5   polymer  1  22  
RAF  O6      O11  O  0  1  N  N  N  -0.701  27.316  53.469   1.437  -0.734   1.000  GLC  2  O6   polymer  1  23  
RAF  C1X     C13  C  0  1  N  N  S   0.154  26.256  53.084   2.803  -0.847   1.406  GLA  3  C1   polymer  1  24  
RAF  C2X     C18  C  0  1  N  N  R   0.351  26.230  51.596   3.442   0.544   1.440  GLA  3  C2   polymer  1  25  
RAF  C3X     C17  C  0  1  N  N  S  -0.969  25.971  50.928   3.424   1.140   0.029  GLA  3  C3   polymer  1  26  
RAF  C4X     C16  C  0  1  N  N  R  -1.547  24.666  51.376   4.153   0.189  -0.924  GLA  3  C4   polymer  1  27  
RAF  C5X     C14  C  0  1  N  N  R  -1.648  24.610  52.890   3.487  -1.188  -0.867  GLA  3  C5   polymer  1  28  
RAF  C6X     C15  C  0  1  N  N  N  -2.023  23.279  53.465   4.246  -2.161  -1.772  GLA  3  C6   polymer  1  29  
RAF  O2X     O16  O  0  1  N  N  N   0.886  27.490  51.165   2.701   1.388   2.324  GLA  3  O2   polymer  1  30  
RAF  O3X     O15  O  0  1  N  N  N  -0.747  25.958  49.498   4.084   2.407   0.037  GLA  3  O3   polymer  1  31  
RAF  O4X     O14  O  0  1  N  N  N  -0.722  23.569  50.972   5.522   0.074  -0.530  GLA  3  O4   polymer  1  32  
RAF  O5X     O12  O  0  1  N  N  N  -0.379  24.978  53.538   3.510  -1.672   0.477  GLA  3  O5   polymer  1  33  
RAF  O6X     O13  O  0  1  N  N  N  -1.046  22.296  53.224   3.559  -3.413  -1.809  GLA  3  O6   polymer  1  34  
RAF  "H1'"   H9   H  0  1  N  N  N  -6.846  27.445  55.674  -4.449   1.475  -1.551  FRU  1  H11  polymer  1  35  
RAF  "H1'A"  H10  H  0  0  N  N  N  -7.179  29.089  56.317  -3.314   2.762  -2.022  FRU  1  H12  polymer  1  36  
RAF  "H3'"   H7   H  0  1  N  N  N  -7.055  30.438  53.426  -3.781   3.076   0.286  FRU  1  H3   polymer  1  37  
RAF  "H4'"   H5   H  0  1  N  N  N  -3.983  30.428  53.258  -1.150   2.834   1.756  FRU  1  H4   polymer  1  38  
RAF  "H5'"   H4   H  0  1  N  N  N  -5.850  28.989  51.479  -1.236   3.710  -1.187  FRU  1  H5   polymer  1  39  
RAF  "H6'"   H2   H  0  1  N  N  N  -3.106  28.260  52.590   0.930   2.539   0.633  FRU  1  H61  polymer  1  40  
RAF  "H6'A"  H3   H  0  0  N  N  N  -3.379  29.032  50.991   0.802   4.244   0.139  FRU  1  H62  polymer  1  41  
RAF  "HO1'"  H11  H  0  0  N  N  N  -8.994  28.225  55.077  -3.405   1.016  -3.650  FRU  1  HO1  polymer  1  42  
RAF  "HO3'"  H8   H  0  0  N  N  N  -6.600  31.371  55.496  -3.588   2.275   2.552  FRU  1  HO3  polymer  1  43  
RAF  "HO4'"  H6   H  0  0  N  N  N  -5.111  32.146  52.185  -1.217   5.185   1.184  FRU  1  HO4  polymer  1  44  
RAF  "HO6'"  H1   H  0  0  N  N  N  -3.389  26.668  50.861   2.278   3.103  -1.300  FRU  1  HO6  polymer  1  45  
RAF  H1      H12  H  0  1  N  N  N  -4.986  27.118  55.941  -2.255  -0.506  -1.961  GLC  2  H1   polymer  1  46  
RAF  H2      H13  H  0  1  N  N  N  -3.417  27.361  57.836  -2.720  -2.897  -1.573  GLC  2  H2   polymer  1  47  
RAF  H3      H15  H  0  1  N  N  N  -3.320  30.222  56.842  -3.457  -2.010   1.256  GLC  2  H3   polymer  1  48  
RAF  H4      H17  H  0  1  N  N  N  -1.132  28.166  57.298  -1.155  -3.746   0.247  GLC  2  H4   polymer  1  49  
RAF  H5      H19  H  0  1  N  N  N  -2.033  29.208  54.596  -1.156  -0.949   1.473  GLC  2  H5   polymer  1  50  
RAF  H6      H21  H  0  1  N  N  N  -0.744  26.574  55.400   1.103  -2.666   0.347  GLC  2  H61  polymer  1  51  
RAF  H6A     H20  H  0  1  N  N  N   0.224  28.068  55.161   0.801  -2.378   2.077  GLC  2  H62  polymer  1  52  
RAF  HO2     H14  H  0  1  N  N  N  -4.870  28.815  59.003  -4.572  -1.472  -2.073  GLC  2  HO2  polymer  1  53  
RAF  HO3     H16  H  0  1  N  N  N  -1.893  30.463  58.707  -4.702  -3.860   0.392  GLC  2  HO3  polymer  1  54  
RAF  HO4     H18  H  0  1  N  N  N   0.009  29.805  56.083  -1.970  -4.273   2.433  GLC  2  HO4  polymer  1  55  
RAF  H1X     H22  H  0  1  N  N  N   1.139  26.405  53.551   2.851  -1.294   2.399  GLA  3  H1   polymer  1  56  
RAF  H2X     H31  H  0  1  N  N  N   1.048  25.419  51.340   4.471   0.463   1.788  GLA  3  H2   polymer  1  57  
RAF  H3X     H29  H  0  1  N  N  N  -1.666  26.781  51.188   2.393   1.268  -0.301  GLA  3  H3   polymer  1  58  
RAF  H4X     H27  H  0  1  N  N  N  -2.555  24.555  50.950   4.098   0.578  -1.941  GLA  3  H4   polymer  1  59  
RAF  H5X     H23  H  0  1  N  N  N  -2.413  25.337  53.199   2.454  -1.107  -1.207  GLA  3  H5   polymer  1  60  
RAF  H6X     H25  H  0  1  N  N  N  -2.971  22.953  53.012   5.253  -2.310  -1.381  GLA  3  H61  polymer  1  61  
RAF  H6XA    H24  H  0  0  N  N  N  -2.154  23.388  54.552   4.305  -1.749  -2.780  GLA  3  H62  polymer  1  62  
RAF  HO2X    H32  H  0  0  N  N  N   1.012  27.476  50.223   2.667   1.068   3.236  GLA  3  HO2  polymer  1  63  
RAF  HO3X    H30  H  0  0  N  N  N  -0.380  26.791  49.226   3.716   3.039   0.671  GLA  3  HO3  polymer  1  64  
RAF  HO4X    H28  H  0  0  N  N  N  -0.634  23.570  50.026   6.006   0.910  -0.543  GLA  3  HO4  polymer  1  65  
RAF  HO6X    H26  H  0  0  N  N  N  -1.325  21.472  53.605   3.985  -4.079  -2.365  GLA  3  HO6  polymer  1  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'"  "O2'"   SING  N  N   3  
RAF  "C5'"  "C4'"   SING  N  N   4  
RAF  "C4'"  "O4'"   SING  N  N   5  
RAF  "C4'"  "C3'"   SING  N  N   6  
RAF  "C3'"  "C2'"   SING  N  N   7  
RAF  "C3'"  "O3'"   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     O5      SING  N  N  14  
RAF  C1     C2      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     C5      SING  N  N  20  
RAF  C4     O4      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     C1X     SING  N  N  25  
RAF  C1X    O5X     SING  N  N  26  
RAF  C1X    C2X     SING  N  N  27  
RAF  O5X    C5X     SING  N  N  28  
RAF  C5X    C6X     SING  N  N  29  
RAF  C5X    C4X     SING  N  N  30  
RAF  C6X    O6X     SING  N  N  31  
RAF  C4X    O4X     SING  N  N  32  
RAF  C4X    C3X     SING  N  N  33  
RAF  C3X    O3X     SING  N  N  34  
RAF  C3X    C2X     SING  N  N  35  
RAF  C2X    O2X     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     H6A     SING  N  N  56  
RAF  C6     H6      SING  N  N  57  
RAF  C1X    H1X     SING  N  N  58  
RAF  C5X    H5X     SING  N  N  59  
RAF  C6X    H6XA    SING  N  N  60  
RAF  C6X    H6X     SING  N  N  61  
RAF  O6X    HO6X    SING  N  N  62  
RAF  C4X    H4X     SING  N  N  63  
RAF  O4X    HO4X    SING  N  N  64  
RAF  C3X    H3X     SING  N  N  65  
RAF  O3X    HO3X    SING  N  N  66  
RAF  C2X    H2X     SING  N  N  67  
RAF  O2X    HO2X    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               12.01  "O2C(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)C2OC3(OC(C(O)C3O)CO)CO"  
RAF  InChI             InChI                 1.03   "InChI=1S/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                 1.03   MUPFEKGTMRGPLJ-ZQSKZDJDSA-N  
RAF  SMILES_CANONICAL  CACTVS                3.370  "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                3.370  "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"  1.7.6  "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"  1.7.6  "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               12.01  "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside"  
RAF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RAF  "Create component"    2008-01-28  PDBJ  
RAF  "Modify descriptor"   2011-06-04  RCSB  
RAF  "Modify atom id"      2012-05-16  RCSB  
RAF  "Other modification"  2020-07-03  RCSB  
RAF  "Obsolete component"  2020-07-17  RCSB  
##
