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- ChemComp-AN1: 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: AN1
NameName: 3-(10-methyl-anthracen-9-yl)-propionic acid

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Chemical information

Composition
Formula: C18H16O2 / Number of atoms: 36 / Formula weight: 264.318 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AN1
History
Create componentJun 20, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / DrugBank / PubChem / 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(O)CCc2c3c(c(c1c2cccc1)C)cccc3
CACTVS 3.341Cc1c2ccccc2c(CCC(O)=O)c3ccccc13
OpenEye OEToolkits 1.5.0Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1c2ccccc2c(CCC(O)=O)c3ccccc13
OpenEye OEToolkits 1.5.0Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)

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InChIKey

InChI 1.03CKQINRXZVYBCSC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(10-methylanthracen-9-yl)propanoic acid
OpenEye OEToolkits 1.5.03-(10-methylanthracen-9-yl)propanoic acid

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PDB entries

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PDB-1lo3:
Retro-Diels-Alderase Catalytic Antibody: Product Analogue

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