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- ChemComp-IFL: (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: IFL
NameName: (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one
Synonyms: ISOFAGOMINE LACTAM

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Chemical information

Composition
Formula: C6H11NO4 / Number of atoms: 22 / Formula weight: 161.156 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IFL
History
Create componentMar 3, 2004
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 10.04O=C1NCC(CO)C(O)C1O
CACTVS 3.341OC[CH]1CNC(=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(C(C(C(=O)N1)O)O)CO

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1CNC(=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](C(=O)N1)O)O)CO

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InChI

InChI 1.03InChI=1S/C6H11NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-5,8-10H,1-2H2,(H,7,11)/t3-,4-,5+/m1/s1

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InChIKey

InChI 1.03ARBXEMIAJIJEQI-WDCZJNDASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one
OpenEye OEToolkits 1.5.0(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one

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PDB entries

Showing all 5 items

PDB-1uz1:
Family 1 b-glucosidase from Thermotoga maritima in complex with isofagomine lactam

PDB-1uz4:
Common inhibition of beta-glucosidase and beta-mannosidase by isofagomine lactam reflects different conformational intineraries for glucoside and mannoside hydrolysis

PDB-2v38:
Family 5 endoglucanase Cel5A from Bacillus agaradhaerens in complex with cellobio-derived noeuromycin

PDB-2vjx:
Structural and biochemical evidence for a boat-like transition state in beta-mannosidases

PDB-4ayr:
Structure of The GH47 processing alpha-1,2-mannosidase from Caulobacter strain K31 in complex with noeuromycin

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