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- ChemComp-RRV: (2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylb... -

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Basic information

EntryDatabase: PDB chemical components / ID: RRV
NameName: (2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide

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Chemical information

Composition
Formula: C16H25NO4 / Number of atoms: 46 / Formula weight: 295.374 / Formal charge: 0
Others

4cyg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CYG
History
Create componentApr 11, 2014
Initial releaseDec 10, 2014
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 12.01O=C(NCCC(O)Cc1ccccc1)C(O)C(C)(C)CO
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCC[CH](O)Cc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)(CO)C(C(=O)NCCC(Cc1ccccc1)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCC[C@@H](O)Cc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)(CO)[C@H](C(=O)NCC[C@H](Cc1ccccc1)O)O

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InChI

InChI 1.03InChI=1S/C16H25NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,13-14,18-20H,8-11H2,1-2H3,(H,17,21)/t13-,14+/m1/s1

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InChIKey

InChI 1.03VPOXPYKLLDGWBA-KGLIPLIRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide
OpenEye OEToolkits 1.7.6(2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[(3S)-3-oxidanyl-4-phenyl-butyl]butanamide

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PDB entries

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PDB-4cyg:
The structure of vanin-1: defining the link between metabolic disease, oxidative stress and inflammation

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