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- ChemComp-L2S: 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine -

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Basic information

EntryDatabase: PDB chemical components / ID: L2S
NameName: 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine

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Chemical information

Composition
Formula: C14H19NOS / Number of atoms: 36 / Formula weight: 249.372 / Formal charge: 0
Others

2l2s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L2S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2L2S
History
Create componentAug 31, 2010
Modify descriptorJun 4, 2011
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(N1CCCCC1)CSc2ccc(cc2)C
CACTVS 3.370Cc1ccc(SCC(=O)N2CCCCC2)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)SCC(=O)N2CCCCC2

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(SCC(=O)N2CCCCC2)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)SCC(=O)N2CCCCC2

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InChI

InChI 1.03InChI=1S/C14H19NOS/c1-12-5-7-13(8-6-12)17-11-14(16)15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3

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InChIKey

InChI 1.03SHRAJQKNTTWFAA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-methylphenyl)sulfanyl]-1-(piperidin-1-yl)ethanone
OpenEye OEToolkits 1.7.02-(4-methylphenyl)sulfanyl-1-piperidin-1-yl-ethanone

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PDB entries

Showing all 1 items

PDB-2l2s:
Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with 1-{[(4-methylphenyl)thio]acetyl}piperidine

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