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- ChemComp-DFU: (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DFU
NameName: (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol / Synonyms: DEOXYFUCONOJIRIMYCIN

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Chemical information

Composition
Formula: C6H13NO3 / Number of atoms: 23 / Formula weight: 147.172 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DFU / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 6, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(NCC(O)C1O)C
CACTVS 3.341C[CH]1NC[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(CN1)O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O

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InChI

InChI 1.03InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m0/s1

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InChIKey

InChI 1.03VYOCYWDJTQRZLC-KCDKBNATSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol
OpenEye OEToolkits 1.5.0(2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol

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PDB entries

Showing all 4 items

PDB-2eac:
Crystal structure of 1,2-a-L-fucosidase from Bifidobacterium bifidum in complex with deoxyfuconojirimycin

PDB-2xib:
CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH DEOXYFUCONOJIRIMYCIN

PDB-3ues:
Crystal structure of alpha-1,3/4-fucosidase from Bifidobacterium longum subsp. infantis complexed with deoxyfuconojirimycin

PDB-7pm4:
Cryo-EM structures of human fucosidase FucA1 reveal insight into substate recognition and catalysis.

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