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- ChemComp-L13: 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: L13
NameName: 4-amino-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

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Chemical information

Composition
Formula: C9H10N4S / Number of atoms: 24 / Formula weight: 206.267 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: L13
History
Create componentJun 15, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04S=C1N(N)C(=NN1)c2c(cccc2)C
CACTVS 3.341Cc1ccccc1C2=NNC(=S)N2N
OpenEye OEToolkits 1.5.0Cc1ccccc1C2=NNC(=S)N2N

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SMILES CANONICAL

CACTVS 3.341Cc1ccccc1C2=NNC(=S)N2N
OpenEye OEToolkits 1.5.0Cc1ccccc1C2=NNC(=S)N2N

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InChI

InChI 1.03InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)

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InChIKey

InChI 1.03CUEYNOAJNUCBAP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
OpenEye OEToolkits 1.5.04-amino-5-(2-methylphenyl)-2H-1,2,4-triazole-3-thione

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PDB entries

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PDB-2hb9:
Crystal Structure of the Zinc-Beta-Lactamase L1 from Stenotrophomonas Maltophilia (Inhibitor 3)

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