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- ChemComp-QG0: 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol -

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Basic information

EntryDatabase: PDB chemical components / ID: QG0
NameName: 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

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Chemical information

Composition
Formula: C11H13ClN4S / Number of atoms: 30 / Formula weight: 268.766 / Formal charge: 0
Others

7fx0

Type: non-polymer / PDB classification: HETAIN / Three letter code: QG0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FX0
History
Create componentMay 8, 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 12.01Sc1nnc(CNc2ccccc2Cl)n1CC
CACTVS 3.385CCn1c(S)nnc1CNc2ccccc2Cl
OpenEye OEToolkits 2.0.7CCn1c(nnc1S)CNc2ccccc2Cl

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SMILES CANONICAL

CACTVS 3.385CCn1c(S)nnc1CNc2ccccc2Cl
OpenEye OEToolkits 2.0.7CCn1c(nnc1S)CNc2ccccc2Cl

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InChI

InChI 1.06InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)

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InChIKey

InChI 1.06TWWWWNNKPGGRSE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
OpenEye OEToolkits 2.0.75-[[(2-chlorophenyl)amino]methyl]-4-ethyl-1,2,4-triazole-3-thiol

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PDB entries

Showing all 1 items

PDB-7fx0:
Crystal Structure of human FABP4 in complex with 5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazole-3-thiol, i.e. SMILES N1(C(=NN=C1CNc1c(Cl)cccc1)S)CC with IC50=0.705 microM

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