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- ChemComp-3VY: (1-methyl-1H-indol-3-yl)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VY
NameName: (1-methyl-1H-indol-3-yl)acetic acid

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Chemical information

Composition
Formula: C11H11NO2 / Number of atoms: 25 / Formula weight: 189.211 / Formal charge: 0
Others

4wxp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WXP
History
Create componentNov 21, 2014
Initial releaseDec 23, 2015
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 12.01O=C(O)Cc2c1ccccc1n(c2)C
CACTVS 3.385Cn1cc(CC(O)=O)c2ccccc12
OpenEye OEToolkits 1.9.2Cn1cc(c2c1cccc2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1cc(CC(O)=O)c2ccccc12
OpenEye OEToolkits 1.9.2Cn1cc(c2c1cccc2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)

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InChIKey

InChI 1.03NAIPEFIYIQFVFC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-methyl-1H-indol-3-yl)acetic acid
OpenEye OEToolkits 1.9.22-(1-methylindol-3-yl)ethanoic acid

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PDB entries

Showing all 2 items

PDB-4wxp:
X-ray crystal structure of NS3 Helicase from HCV with a bound fragment inhibitor at 2.08 A resolution

PDB-5fpt:
Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 2-(1-methyl-1H-indol-3-yl)acetic acid (AT3437) in an alternate binding site.

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