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- ChemComp-TEU: 1-O-alpha-D-glucopyranosyl-D-fructose -

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Basic information

EntryDatabase: PDB chemical components / ID: TEU
NameName: 1-O-alpha-D-glucopyranosyl-D-fructose
Synonyms: 1-O-alpha-D-glucosyl-D-fructose; 1-O-D-glucosyl-D-fructose; 1-O-glucosyl-D-fructose

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Chemical information

Composition
Formula: C12H22O11 / Number of atoms: 45 / Formula weight: 342.296 / Formal charge: 0
Others

4h8u

GLC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: TEU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H8U / Parent comp.: GLC
History
Create componentOct 4, 2012
Initial releaseSep 25, 2013
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)CO
CACTVS 3.370OC[CH](O)[CH](O)[CH](O)C(=O)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)OCC(=O)C(C(C(CO)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[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
OpenEye OEToolkits 1.7.6C([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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NMELTECMHKKXLF-DGQJZECASA-N

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SYSTEMATIC NAME

ACDLabs 12.011-O-alpha-D-glucopyranosyl-D-fructose
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

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PDB entries

Showing all 2 items

PDB-4h8u:
MUTB inactive double mutant D200A-D415N soaked with sucrose and having as bound ligands sucrose in molecule A and the reaction product trehalulose in molecule B

PDB-4h8v:
Crystal structure of the trehalulose synthase MUTB in complex with trehalulose

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