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- ChemComp-M5P: (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: M5P
NameName: (S)-2-(mercaptomethyl)-5-phenylpentanoic acid

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Chemical information

Composition
Formula: C12H16O2S / Number of atoms: 31 / Formula weight: 224.319 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: M5P / Ideal coordinates details: Corina V3.40
History
Create componentMay 11, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(CCCc1ccccc1)CS
CACTVS 3.341OC(=O)[CH](CS)CCCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCC(CS)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@@H](CS)CCCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC[C@H](CS)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1

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InChIKey

InChI 1.03HEPZYEZEUMVYDV-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid
OpenEye OEToolkits 1.5.0(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid

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PDB entries

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PDB-2yz3:
Crystallographic Investigation of Inhibition Mode of the VIM-2 Metallo-beta-lactamase from Pseudomonas aeruginosa with Mercaptocarboxylate Inhibitor

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