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- ChemComp-BEU: N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL)CYCLOHEX-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BEU
NameName: N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]acetamide
Synonyms: 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE

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Chemical information

Composition
Formula: C9H16N2O4 / Number of atoms: 31 / Formula weight: 216.234 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BEU / Ideal coordinates details: Corina
History
Create componentJul 3, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(NC1C(C=C(C(O)C1O)CO)N)C
CACTVS 3.341CC(=O)N[CH]1[CH](N)C=C(CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(C(C1O)O)CO)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H16N2O4/c1-4(13)11-7-6(10)2-5(3-12)8(14)9(7)15/h2,6-9,12,14-15H,3,10H2,1H3,(H,11,13)/t6-,7+,8-,9-/m1/s1

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InChIKey

InChI 1.03WWUMIYBLWZAJTD-BZNPZCIMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]acetamide
OpenEye OEToolkits 1.5.0N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)-1-cyclohex-3-enyl]ethanamide

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PDB entries

Showing all 1 items

PDB-2jiw:
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with 2- Acetylamino-2-deoxy-1-epivalienamine

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