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- ChemComp-S0Y: 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: S0Y
NameName: 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid

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Chemical information

Composition
Formula: C13H10O3 / Number of atoms: 26 / Formula weight: 214.217 / Formal charge: 0
Others

6w0u

Type: non-polymer / PDB classification: HETAIN / Three letter code: S0Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W0U
History
Create componentMar 3, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc2oc(C#C)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2oc(C#C)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O

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InChI

InChI 1.03InChI=1S/C13H10O3/c1-3-11-10(7-13(14)15)9-6-8(2)4-5-12(9)16-11/h1,4-6H,7H2,2H3,(H,14,15)

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InChIKey

InChI 1.03AXEQPNQJJUVTJZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6w0u:
HIV Integrase core domain in complex with inhibitor 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)acetic acid

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