data_TEU
#

_chem_comp.id                                   TEU
_chem_comp.name                                 1-O-alpha-D-glucopyranosyl-D-fructose
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C12 H22 O11"
_chem_comp.mon_nstd_parent_comp_id              GLC
_chem_comp.pdbx_synonyms                        "1-O-alpha-D-glucosyl-D-fructose; 1-O-D-glucosyl-D-fructose; 1-O-glucosyl-D-fructose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-10-04
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       342.296
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TEU
_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       4H8U
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  TEU  1-O-alpha-D-glucosyl-D-fructose  PDB  ?  
2  TEU  1-O-D-glucosyl-D-fructose        PDB  ?  
3  TEU  1-O-glucosyl-D-fructose          PDB  ?  
#   #
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
TEU  O1     O1     O  0  1  N  N  N  47.599  39.154  32.736   1.217   1.104   0.400  O1     TEU   1  
TEU  "C1'"  "C1'"  C  0  1  N  N  N  47.201  40.006  31.671  -0.125   0.945   0.864  "C1'"  TEU   2  
TEU  "C2'"  "C2'"  C  0  1  N  N  N  46.245  41.077  32.100  -1.081   1.482  -0.171  "C2'"  TEU   3  
TEU  "O2'"  "O2'"  O  0  1  N  N  N  45.584  40.891  33.124  -0.656   1.951  -1.199  "O2'"  TEU   4  
TEU  "C3'"  "C3'"  C  0  1  N  N  S  46.275  42.390  31.227  -2.566   1.432   0.078  "C3'"  TEU   5  
TEU  "O3'"  "O3'"  O  0  1  N  N  N  47.629  43.017  31.343  -3.234   2.291  -0.849  "O3'"  TEU   6  
TEU  "C4'"  "C4'"  C  0  1  N  N  R  45.753  42.398  29.714  -3.067  -0.002  -0.104  "C4'"  TEU   7  
TEU  "O4'"  "O4'"  O  0  1  N  N  N  45.294  43.649  29.347  -2.690  -0.477  -1.398  "O4'"  TEU   8  
TEU  "C5'"  "C5'"  C  0  1  N  N  R  44.730  41.441  29.289  -4.591  -0.031   0.025  "C5'"  TEU   9  
TEU  "O5'"  "O5'"  O  0  1  N  N  N  45.273  40.182  29.341  -4.968   0.444   1.319  "O5'"  TEU  10  
TEU  "C6'"  "C6'"  C  0  1  N  N  N  44.339  41.531  27.803  -5.091  -1.465  -0.157  "C6'"  TEU  11  
TEU  "O6'"  "O6'"  O  0  1  N  N  N  43.129  42.079  27.406  -6.520  -1.476  -0.152  "O6'"  TEU  12  
TEU  C1     C1     C  0  1  N  N  S  47.977  37.861  32.151   2.207   0.624   1.311  C1     TEU  13  
TEU  C2     C2     C  0  1  N  N  R  49.263  38.007  31.245   3.595   1.063   0.836  C2     TEU  14  
TEU  O2     O2     O  0  1  N  N  N  50.106  39.044  31.681   3.633   2.487   0.725  O2     TEU  15  
TEU  C3     C3     C  0  1  N  N  S  48.913  38.113  29.822   3.879   0.435  -0.532  C3     TEU  16  
TEU  O3     O3     O  0  1  N  N  N  50.142  38.069  29.082   5.200   0.782  -0.952  O3     TEU  17  
TEU  C4     C4     C  0  1  N  N  S  48.064  36.984  29.398   3.759  -1.087  -0.418  C4     TEU  18  
TEU  O4     O4     O  0  1  N  N  N  47.648  37.078  28.129   3.951  -1.680  -1.704  O4     TEU  19  
TEU  C5     C5     C  0  1  N  N  R  46.768  36.781  30.258   2.365  -1.444   0.106  C5     TEU  20  
TEU  O5     O5     O  0  1  N  N  N  46.730  37.522  31.502   2.153  -0.803   1.366  O5     TEU  21  
TEU  C6     C6     C  0  1  N  N  N  46.582  35.327  30.736   2.257  -2.960   0.280  C6     TEU  22  
TEU  O6     O6     O  0  1  N  N  N  45.738  34.576  29.996   0.922  -3.302   0.658  O6     TEU  23  
TEU  H1A    H1     H  0  1  N  N  N  46.716  39.394  30.896  -0.329  -0.112   1.033  H1A    TEU  24  
TEU  H2A    H2     H  0  1  N  N  N  48.098  40.485  31.252  -0.255   1.494   1.797  H2A    TEU  25  
TEU  H3A    H3     H  0  1  N  N  N  45.595  43.079  31.749  -2.776   1.763   1.095  H3A    TEU  26  
TEU  H4A    H4     H  0  1  N  N  N  47.911  42.997  32.250  -3.092   2.055  -1.776  H4A    TEU  27  
TEU  H5A    H5     H  0  1  N  N  N  46.645  42.186  29.107  -2.625  -0.641   0.660  H5A    TEU  28  
TEU  H6     H6     H  0  1  N  N  N  45.929  44.308  29.604  -3.048   0.045  -2.129  H6     TEU  29  
TEU  H7     H7     H  0  1  N  N  N  43.830  41.531  29.915  -5.033   0.608  -0.739  H7     TEU  30  
TEU  H8     H8     H  0  1  N  N  N  45.561  39.997  30.227  -4.610  -0.078   2.050  H8     TEU  31  
TEU  H9     H9     H  0  1  N  N  N  44.357  40.502  27.414  -4.728  -1.859  -1.107  H9     TEU  32  
TEU  H10    H10    H  0  1  N  N  N  45.125  42.123  27.310  -4.720  -2.086   0.659  H10    TEU  33  
TEU  H11    H11    H  0  1  N  N  N  43.063  42.049  26.459  -6.907  -2.355  -0.264  H11    TEU  34  
TEU  H1     H12    H  0  1  N  N  N  48.196  37.139  32.951   2.017   1.033   2.303  H1     TEU  35  
TEU  H2     H13    H  0  1  N  N  N  49.814  37.063  31.364   4.347   0.733   1.552  H2     TEU  36  
TEU  HO2    H14    H  0  1  N  Y  N  50.300  38.928  32.604   3.456   2.951   1.554  HO2    TEU  37  
TEU  H3     H15    H  0  1  N  N  N  48.389  39.062  29.636   3.157   0.804  -1.260  H3     TEU  38  
TEU  HO3    H16    H  0  1  N  Y  N  50.698  38.792  29.347   5.348   1.734  -1.039  HO3    TEU  39  
TEU  H4     H17    H  0  1  N  N  N  48.658  36.066  29.515   4.514  -1.462   0.273  H4     TEU  40  
TEU  HO4    H18    H  0  1  N  Y  N  47.108  36.326  27.916   4.813  -1.491  -2.099  HO4    TEU  41  
TEU  H5     H19    H  0  1  N  N  N  45.902  37.056  29.638   1.612  -1.105  -0.605  H5     TEU  42  
TEU  H61    H20    H  0  1  N  N  N  46.196  35.355  31.766   2.507  -3.452  -0.660  H61    TEU  43  
TEU  H62    H21    H  0  1  N  N  N  47.567  34.838  30.727   2.950  -3.286   1.056  H62    TEU  44  
TEU  HO6    H22    H  0  1  N  Y  N  45.687  33.701  30.363   0.781  -4.250   0.786  HO6    TEU  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
TEU  "O6'"  "C6'"  SING  N  N   1  
TEU  "C6'"  "C5'"  SING  N  N   2  
TEU  O4     C4     SING  N  N   3  
TEU  O3     C3     SING  N  N   4  
TEU  "C5'"  "O5'"  SING  N  N   5  
TEU  "C5'"  "C4'"  SING  N  N   6  
TEU  "O4'"  "C4'"  SING  N  N   7  
TEU  C4     C3     SING  N  N   8  
TEU  C4     C5     SING  N  N   9  
TEU  "C4'"  "C3'"  SING  N  N  10  
TEU  C3     C2     SING  N  N  11  
TEU  O6     C6     SING  N  N  12  
TEU  C5     C6     SING  N  N  13  
TEU  C5     O5     SING  N  N  14  
TEU  "C3'"  "O3'"  SING  N  N  15  
TEU  "C3'"  "C2'"  SING  N  N  16  
TEU  C2     O2     SING  N  N  17  
TEU  C2     C1     SING  N  N  18  
TEU  O5     C1     SING  N  N  19  
TEU  "C1'"  "C2'"  SING  N  N  20  
TEU  "C1'"  O1     SING  N  N  21  
TEU  "C2'"  "O2'"  DOUB  N  N  22  
TEU  C1     O1     SING  N  N  23  
TEU  "C1'"  H1A    SING  N  N  24  
TEU  "C1'"  H2A    SING  N  N  25  
TEU  "C3'"  H3A    SING  N  N  26  
TEU  "O3'"  H4A    SING  N  N  27  
TEU  "C4'"  H5A    SING  N  N  28  
TEU  "O4'"  H6     SING  N  N  29  
TEU  "C5'"  H7     SING  N  N  30  
TEU  "O5'"  H8     SING  N  N  31  
TEU  "C6'"  H9     SING  N  N  32  
TEU  "C6'"  H10    SING  N  N  33  
TEU  "O6'"  H11    SING  N  N  34  
TEU  C1     H1     SING  N  N  35  
TEU  C2     H2     SING  N  N  36  
TEU  O2     HO2    SING  N  N  37  
TEU  C3     H3     SING  N  N  38  
TEU  O3     HO3    SING  N  N  39  
TEU  C4     H4     SING  N  N  40  
TEU  O4     HO4    SING  N  N  41  
TEU  C5     H5     SING  N  N  42  
TEU  C6     H61    SING  N  N  43  
TEU  C6     H62    SING  N  N  44  
TEU  O6     HO6    SING  N  N  45  
#   #
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
TEU  SMILES            ACDLabs               12.01  "O=C(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)CO"  
TEU  InChI             InChI                 1.03   "InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2/t4-,6-,7-,8-,9-,10+,11-,12+/m1/s1"  
TEU  InChIKey          InChI                 1.03   NMELTECMHKKXLF-DGQJZECASA-N  
TEU  SMILES_CANONICAL  CACTVS                3.370  "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"  
TEU  SMILES            CACTVS                3.370  "OC[CH](O)[CH](O)[CH](O)C(=O)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O"  
TEU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O"  
TEU  SMILES            "OpenEye OEToolkits"  1.7.6  "C(C1C(C(C(C(O1)OCC(=O)C(C(C(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
TEU  "SYSTEMATIC NAME"  ACDLabs               12.01  1-O-alpha-D-glucopyranosyl-D-fructose  
TEU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  
;(3S,4R,5R)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(oxidanyl)hexan-2-on
e
;
  
#
_pdbx_chem_comp_related.comp_id            TEU
_pdbx_chem_comp_related.related_comp_id    GLC
_pdbx_chem_comp_related.relationship_type  "Carbohydrate core"
_pdbx_chem_comp_related.details            ?
#   #
loop_
_pdbx_chem_comp_atom_related.ordinal
_pdbx_chem_comp_atom_related.comp_id
_pdbx_chem_comp_atom_related.atom_id
_pdbx_chem_comp_atom_related.related_comp_id
_pdbx_chem_comp_atom_related.related_atom_id
_pdbx_chem_comp_atom_related.related_type
 1  TEU  C1   GLC  C1   "Carbohydrate core"  
 2  TEU  C2   GLC  C2   "Carbohydrate core"  
 3  TEU  C3   GLC  C3   "Carbohydrate core"  
 4  TEU  C4   GLC  C4   "Carbohydrate core"  
 5  TEU  C5   GLC  C5   "Carbohydrate core"  
 6  TEU  C6   GLC  C6   "Carbohydrate core"  
 7  TEU  O1   GLC  O1   "Carbohydrate core"  
 8  TEU  O2   GLC  O2   "Carbohydrate core"  
 9  TEU  O3   GLC  O3   "Carbohydrate core"  
10  TEU  O4   GLC  O4   "Carbohydrate core"  
11  TEU  O5   GLC  O5   "Carbohydrate core"  
12  TEU  O6   GLC  O6   "Carbohydrate core"  
13  TEU  H1   GLC  H1   "Carbohydrate core"  
14  TEU  H2   GLC  H2   "Carbohydrate core"  
15  TEU  HO2  GLC  HO2  "Carbohydrate core"  
16  TEU  H3   GLC  H3   "Carbohydrate core"  
17  TEU  HO3  GLC  HO3  "Carbohydrate core"  
18  TEU  H4   GLC  H4   "Carbohydrate core"  
19  TEU  HO4  GLC  HO4  "Carbohydrate core"  
20  TEU  H5   GLC  H5   "Carbohydrate core"  
21  TEU  H61  GLC  H61  "Carbohydrate core"  
22  TEU  H62  GLC  H62  "Carbohydrate core"  
23  TEU  HO6  GLC  HO6  "Carbohydrate core"  
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
TEU  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
TEU  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
TEU  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
TEU  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TEU  "Create component"          2012-10-04  PDBJ  
TEU  "Initial release"           2013-09-25  RCSB  
TEU  "Other modification"        2020-07-03  RCSB  
TEU  "Modify parent residue"     2020-07-17  RCSB  
TEU  "Modify synonyms"           2020-07-17  RCSB  
TEU  "Modify internal type"      2020-07-17  RCSB  
TEU  "Modify linking type"       2020-07-17  RCSB  
TEU  "Modify atom id"            2020-07-17  RCSB  
TEU  "Modify component atom id"  2020-07-17  RCSB  
TEU  "Modify leaving atom flag"  2020-07-17  RCSB  
##
