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- ChemComp-3U2: N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3U2
NameName: N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide

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Chemical information

Composition
Formula: C14H19NO4 / Number of atoms: 38 / Formula weight: 265.305 / Formal charge: 0
Others

4wsk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3U2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WSK
History
Create componentOct 29, 2014
Initial releaseNov 12, 2014
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)c2ccccc2
CACTVS 3.385C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(=O)c2ccccc2
OpenEye OEToolkits 1.9.2CC1C(CC(C(C1O)O)O)NC(=O)c2ccccc2

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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(=O)c2ccccc2
OpenEye OEToolkits 1.9.2C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C14H19NO4/c1-8-10(7-11(16)13(18)12(8)17)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10+,11-,12-,13+/m1/s1

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InChIKey

InChI 1.03LSIKOCGDCMQNSQ-GIVNFFOOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4wsk:
Crystal structure of a bacterial fucosidase with phenyl((1R,2R,3R,4R,5R,6R)-2,3,4-trihydroxy-5-methyl-7-azabicyclo[4.1.0]heptan-7-yl)methanone

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