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- ChemComp-YYJ: 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YYJ
NameName: 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose

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Chemical information

Composition
Formula: C6H12O18S4 / Number of atoms: 40 / Formula weight: 500.409 / Formal charge: 0
Others

1afc

FRU

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: YYJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AFC / Parent comp.: FRU
History
Create componentDec 17, 2012
Modify atom idFeb 12, 2013
Modify parent residueMay 9, 2020
Modify component atom idJul 17, 2020
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / PubChem / 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=S(=O)(O)OCC1OC(O)(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
CACTVS 3.370O[C]1(CO[S](O)(=O)=O)O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.6C(C1C(C(C(O1)(COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.370O[C@]1(CO[S](O)(=O)=O)O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@](O1)(COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C6H12O18S4/c7-6(2-21-26(11,12)13)5(24-28(17,18)19)4(23-27(14,15)16)3(22-6)1-20-25(8,9)10/h3-5,7H,1-2H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t3-,4-,5+,6-/m1/s1

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InChIKey

InChI 1.03UCVVRDOLNRDLDM-ARQDHWQXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3,4,6-tetra-O-sulfo-beta-D-fructofuranose
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R)-2-oxidanyl-3,4-disulfooxy-5-(sulfooxymethyl)oxolan-2-yl]methyl hydrogen sulfate

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PDB-2yd8:
Crystal structure of the N-terminal Ig1-2 module of Human Receptor Protein Tyrosine Phosphatase LAR in complex with sucrose octasulphate

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