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- ChemComp-IFG: (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: IFG
NameName: (2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine

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Chemical information

Composition
Formula: C8H16N2O4 / Number of atoms: 30 / Formula weight: 204.224 / Formal charge: 0
Others

1jak

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IFG / Model coordinates PDB-ID: 1JAK
History
Create componentJun 4, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / 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

ACDLabs 10.04O=C(NC1NCC(CO)C(O)C1O)C
CACTVS 3.341CC(=O)N[CH]1NC[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(CN1)CO)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1

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InChIKey

InChI 1.03IWVRQJNSUOIUFV-VGRMVHKJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide
OpenEye OEToolkits 1.5.0N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]ethanamide

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PDB entries

Showing all 2 items

PDB-1jak:
Streptomyces plicatus beta-N-acetylhexosaminidase in Complex with (2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidinium chloride (IFG)

PDB-1now:
Human lysosomal beta-hexosaminidase isoform B in complex with (2R,3R,4S,5R)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium Chloride (GalNAc-isofagomine)

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