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- ChemComp-TQ9: 5-CHLORO-4-OXOPENTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: TQ9
NameName: 5-chloro-4-oxopentanoic acid

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Chemical information

Composition
Formula: C5H7ClO3 / Number of atoms: 16 / Formula weight: 150.56 / Formal charge: 0
Others

2xyh

Type: non-polymer / PDB classification: HETAIN / Three letter code: TQ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XYH
History
Create componentNov 17, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.352OC(=O)CCC(=O)CCl
OpenEye OEToolkits 1.6.1C(CC(=O)O)C(=O)CCl

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SMILES CANONICAL

CACTVS 3.352OC(=O)CCC(=O)CCl
OpenEye OEToolkits 1.6.1C(CC(=O)O)C(=O)CCl

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InChI

InChI 1.03InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)

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InChIKey

InChI 1.03NDODXPYZKSROJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.15-chloro-4-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-2xyh:
Caspase-3:CAS60254719

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