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- ChemComp-SJY: 2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: SJY
NameName: 2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C17H12O3S / Number of atoms: 33 / Formula weight: 296.34 / Formal charge: 0
Others

6w42

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W42
History
Create componentMar 10, 2020
Initial releaseMar 10, 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#Cc3sccc3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O

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InChI

InChI 1.03InChI=1S/C17H12O3S/c1-11-4-6-15-13(9-11)14(10-17(18)19)16(20-15)7-5-12-3-2-8-21-12/h2-4,6,8-9H,10H2,1H3,(H,18,19)

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InChIKey

InChI 1.03IEIHBCBAJNGRHJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6w42:
HIV Integrase core domain in complex with inhibitor 2-(5-methyl-2-(2-(thiophen-2-yl)ethynyl)-1-benzofuran-3-yl)acetic acid

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