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- ChemComp-IF7: (3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: IF7
NameName: (3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one
Synonyms: ISO-GALACTO-FAGOMINE LACTAM

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Chemical information

Composition
Formula: C6H11NO4 / Number of atoms: 22 / Formula weight: 161.156 / Formal charge: 0
Others

4ufj

Type: non-polymer / PDB classification: HETAIN / Three letter code: IF7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UFJ
History
Create componentMar 17, 2015
Initial releaseMar 25, 2015
Other modificationNov 1, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1CNC(=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C1C(C(C(C(=O)N1)O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1CNC(=O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6C1[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-WISUUJSJSA-N

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PDB entries

Showing all 1 items

PDB-4ufj:
Mouse Galactocerebrosidase complexed with iso-galacto-fagomine lactam IGL

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