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- ChemComp-XRP: 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole -

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Basic information

EntryDatabase: PDB chemical components / ID: XRP
NameName: 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole

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Chemical information

Composition
Formula: C16H15N3S / Number of atoms: 35 / Formula weight: 281.375 / Formal charge: 0
Others

7laf

Type: non-polymer / PDB classification: HETAIN / Three letter code: XRP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LAF
History
Create componentJan 7, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / Brenda / GtoPharmacology / PubChem / ZINC / 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 12.01c1cccc(c1)n2cnc(n2)SCc3ccc(cc3)C
CACTVS 3.385Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CSc2ncn(n2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CSc2ncn(n2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3

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InChIKey

InChI 1.03JAVBFNWBMPZICK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole
OpenEye OEToolkits 2.0.73-[(4-methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole

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PDB entries

Showing all 1 items

PDB-7laf:
15-lipoxygenase-2 loop mutant bound to imidazole-based inhibitor

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