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- ChemComp-XI7: 2-4-DIOXO-4-PHENYLBUTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: XI7
NameName: 2-4-dioxo-4-phenylbutanoic acid

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Chemical information

Composition
Formula: C10H8O4 / Number of atoms: 22 / Formula weight: 192.168 / Formal charge: 0
Others

2xi7

Type: non-polymer / PDB classification: HETAIN / Three letter code: XI7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XI7
History
Create componentJun 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

ACDLabs 10.04O=C(c1ccccc1)CC(=O)C(=O)O
CACTVS 3.352OC(=O)C(=O)CC(=O)c1ccccc1
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)CC(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)C(=O)CC(=O)c1ccccc1
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)CC(=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)

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InChIKey

InChI 1.03JGKFWCXVYCDKDU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,4-dioxo-4-phenylbutanoic acid
OpenEye OEToolkits 1.6.12,4-dioxo-4-phenyl-butanoic acid

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PDB entries

Showing all 6 items

PDB-2xi7:
N-terminal endonuclease domain of La Crosse virus L-protein

PDB-3s9i:
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-4-dioxo-4-phenylbutanoic acid inhibitor

PDB-4awf:
Influenza strain pH1N1 2009 polymerase subunit PA endonuclease in complex with 2 4-dioxo-4-phenylbutanoic acid DPBA

PDB-4e5g:
Crystal structure of avian influenza virus PAn bound to compound 2

PDB-5ltn:
Crystal structure of Lymphocytic choriomeningitis mammarenavirus endonuclease complexed with DPBA

PDB-6qw5:
Structure and function of the toscana virus cap snatching endonuclease

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