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- ChemComp-TXM: (2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran... -

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Basic information

EntryDatabase: PDB chemical components / ID: TXM
NameName: (2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid

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Chemical information

Composition
Formula: C20H18O3S / Number of atoms: 42 / Formula weight: 338.42 / Formal charge: 0
Others

6we7

Type: non-polymer / PDB classification: HETAIN / Three letter code: TXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WE7
History
Create componentApr 2, 2020
Initial releaseApr 7, 2021
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 12.01c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C
CACTVS 3.385CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)C(C(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1

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InChIKey

InChI 1.03FTQGKZDOBXOFOX-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid
OpenEye OEToolkits 2.0.7(2~{S})-3-methyl-2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]butanoic acid

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PDB entries

Showing all 1 items

PDB-6we7:
HIV Integrase core domain in complex with inhibitor 3-methyl-2-{5-methyl-2-[2-(thiophen-2-yl)ethynyl]-1- benzofuran-3-yl}butanoic acid

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