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- ChemComp-S8X: 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol -

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Basic information

EntryDatabase: PDB chemical components / ID: S8X
NameName: 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol

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Chemical information

Composition
Formula: C15H16N4S / Number of atoms: 36 / Formula weight: 284.379 / Formal charge: 0
Others

7fxk

Type: non-polymer / PDB classification: HETAIN / Three letter code: S8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXK
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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 12.01Cc1ccc(C)n1n1c(nnc1S)Cc1ccccc1
CACTVS 3.385Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3
OpenEye OEToolkits 2.0.7Cc1ccc(n1n2c(nnc2S)Cc3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3
OpenEye OEToolkits 2.0.7Cc1ccc(n1n2c(nnc2S)Cc3ccccc3)C

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InChI

InChI 1.06InChI=1S/C15H16N4S/c1-11-8-9-12(2)18(11)19-14(16-17-15(19)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,20)

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InChIKey

InChI 1.06RELMDEQDIYEQJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol
OpenEye OEToolkits 2.0.74-(2,5-dimethylpyrrol-1-yl)-5-(phenylmethyl)-1,2,4-triazole-3-thiol

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PDB entries

Showing all 1 items

PDB-7fxk:
Crystal Structure of human FABP4 in complex with 5-benzyl-4-(2,5-dimethylpyrrol-1-yl)-1,2,4-triazole-3-thiol, i.e. SMILES N1(N2C(=CC=C2C)C)C(=NN=C1S)Cc1ccccc1 with IC50=0.462 microM

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