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- ChemComp-ELI: 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: ELI
NameName: 6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid

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Chemical information

Composition
Formula: C17H18O4 / Number of atoms: 39 / Formula weight: 286.322 / Formal charge: 0
Others

2gh5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ELI / Model coordinates PDB-ID: 2GH5
History
Create componentApr 6, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / 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=C2c1c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O
CACTVS 3.341CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)

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InChIKey

InChI 1.03ICGRXHWXPCXIKM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
OpenEye OEToolkits 1.5.06-(3-methyl-1,4-dioxo-naphthalen-2-yl)hexanoic acid

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PDB entries

Showing all 1 items

PDB-2gh5:
Crystal Structure of human Glutathione Reductase complexed with a Fluoro-Analogue of the Menadione Derivative M5

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