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- ChemComp-XYN: 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: XYN
NameName: 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid / Synonyms: 3-(carboxymethylthio)-2-oxopropanoic acid

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Chemical information

Composition
Formula: C5H6O5S / Number of atoms: 17 / Formula weight: 178.163 / Formal charge: 0
Others

3adq
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XYN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ADQ
History
Create componentFeb 5, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

CACTVS 3.352OC(=O)CSCC(=O)C(O)=O
OpenEye OEToolkits 1.7.0C(C(=O)C(=O)O)SCC(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)CSCC(=O)C(O)=O
OpenEye OEToolkits 1.7.0C(C(=O)C(=O)O)SCC(=O)O

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InChI

InChI 1.03InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

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InChIKey

InChI 1.03FDUKYMHTXNDQPD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3asj:
Crystal structure of homoisocitrate dehydrogenase in complex with a designed inhibitor

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