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- ChemComp-TQM: {5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: TQM
NameName: {5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid

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Chemical information

Composition
Formula: C22H13FO3S / Number of atoms: 40 / Formula weight: 376.4 / Formal charge: 0
Others

6wc8

Type: non-polymer / PDB classification: HETAIN / Three letter code: TQM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WC8
History
Create componentMar 30, 2020
Initial releaseMar 31, 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

ACDLabs 12.01c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F
CACTVS 3.385OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O

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InChI

InChI 1.03InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25)

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InChIKey

InChI 1.03UCTKHHLIAARERD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
OpenEye OEToolkits 2.0.72-[5-(3-fluorophenyl)-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6wc8:
HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid

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