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- ChemComp-DIK: 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: DIK
NameName: 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid

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Chemical information

Composition
Formula: C18H23NO4 / Number of atoms: 46 / Formula weight: 317.38 / Formal charge: 0
Others

3fo9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DIK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FO9
History
Create componentDec 31, 2008
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)CCCC(=O)Nc1ccc(cc1)CCC(=O)\C=C(/C)C
CACTVS 3.341CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1
OpenEye OEToolkits 1.5.0CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1
OpenEye OEToolkits 1.5.0CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C18H23NO4/c1-13(2)12-16(20)11-8-14-6-9-15(10-7-14)19-17(21)4-3-5-18(22)23/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,21)(H,22,23)

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InChIKey

InChI 1.03SZAPYZUSRJAHQP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid
OpenEye OEToolkits 1.5.05-[[4-(5-methyl-3-oxo-hex-4-enyl)phenyl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-3fo9:
Crystal structure of aldolase antibody 33F12 Fab' in complex with hapten 1,3-diketone

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