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- ChemComp-9NK: (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9NK
NameName: (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid

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Chemical information

Composition
Formula: C16H21NO3S / Number of atoms: 42 / Formula weight: 307.408 / Formal charge: 0
Others

5o7n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9NK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O7N
History
Create componentJun 9, 2017
Initial releaseJun 20, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)[CH]1CCCCN1C(=O)[CH](CS)Cc2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CS)C(=O)N2CCCCC2C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CCCCN1C(=O)[C@@H](CS)Cc2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](CS)C(=O)N2CCCC[C@@H]2C(=O)O

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InChI

InChI 1.03InChI=1S/C16H21NO3S/c18-15(17-9-5-4-8-14(17)16(19)20)13(11-21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,21H,4-5,8-11H2,(H,19,20)/t13-,14-/m1/s1

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InChIKey

InChI 1.03BUVJKPXAJVVXFT-ZIAGYGMSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5o7n:
Beta-lactamase VIM-2 in complex with (2R)-1-(2-Benzyl-3-mercaptopropanoyl)piperidine-2-carboxylic acid

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