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- ChemComp-DZK: (2~{S})-2-(phenylmethylsulfanyl)butanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: DZK
NameName: (2~{S})-2-(phenylmethylsulfanyl)butanedioic acid

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Chemical information

Composition
Formula: C11H12O4S / Number of atoms: 28 / Formula weight: 240.276 / Formal charge: 0
Others

6fky

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DZK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FKY
History
Create componentFeb 6, 2018
Initial releaseMar 21, 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)C[CH](SCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CSC(CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@H](SCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CS[C@@H](CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H12O4S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

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InChIKey

InChI 1.03PLQQDQFONINWJP-VIFPVBQESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-(phenylmethylsulfanyl)butanedioic acid

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PDB entries

Showing all 1 items

PDB-6fky:
Crystal structure of zebrafish Sirtuin 5 in complex with 3-(benzylthio)succinyl-CPS1 peptide

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