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- ChemComp-FHN: (2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: FHN
NameName: (2S,3R,5R,6S)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium

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Chemical information

Composition
Formula: C7H16NO5 / Number of atoms: 29 / Formula weight: 194.206 / Formal charge: 1
Others

2wvt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FHN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WVT
History
Create componentOct 20, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04OC1C(CO)[NH2+]C(C(O)C1O)CO
CACTVS 3.352OC[CH]1[NH2+][CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1C(C1C(C(C(C([NH2+]1)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.6.1C([C@H]1[C@H](C([C@@H]([C@@H]([NH2+]1)CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/p+1/t3-,4-,5+,6+/m0/s1

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InChIKey

InChI 1.03CLVUFWXGNIFGNC-UNTFVMJOSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3R,5R,6S)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium
OpenEye OEToolkits 1.6.1(2S,3R,5R,6S)-2,6-bis(hydroxymethyl)piperidin-1-ium-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-2wvt:
Crystal structure of an alpha-L-fucosidase GH29 from Bacteroides thetaiotaomicron in complex with a novel iminosugar fucosidase inhibitor

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