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- ChemComp-3U3: N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3U3
NameName: N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide

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Chemical information

Composition
Formula: C9H17NO4 / Number of atoms: 31 / Formula weight: 203.236 / Formal charge: 0
Others

4wsj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3U3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WSJ
History
Create componentOct 29, 2014
Initial releaseNov 5, 2014
Other modificationJun 27, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(NC1C(C(O)C(O)C(O)C1)C)C
CACTVS 3.385C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(C)=O
OpenEye OEToolkits 1.9.2CC1C(CC(C(C1O)O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(C)=O
OpenEye OEToolkits 1.9.2C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C9H17NO4/c1-4-6(10-5(2)11)3-7(12)9(14)8(4)13/h4,6-9,12-14H,3H2,1-2H3,(H,10,11)/t4-,6+,7-,8-,9+/m1/s1

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InChIKey

InChI 1.03KFWZFLHIHNMMRU-ACWCSBLCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide
OpenEye OEToolkits 1.9.2N-[(1S,2R,3R,4S,5R)-2-methyl-3,4,5-tris(oxidanyl)cyclohexyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4wsj:
Crystal structure of a bacterial fucodiase in complex with 1-((1R,2R,3R,4R,5R,6R)-2,3,4-trihydroxy-5-methyl-7-azabicyclo[4.1.0]heptan-7-yl)ethan-1-one

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