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- ChemComp-4QX: 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QX
NameName: 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide

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Chemical information

Composition
Formula: C12H15ClN6O / Number of atoms: 35 / Formula weight: 294.74 / Formal charge: 0
Others

4zsg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZSG
History
Create componentMay 13, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / 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 12.01C(C)(C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O
CACTVS 3.385CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
OpenEye OEToolkits 1.9.2CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
OpenEye OEToolkits 1.9.2CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)

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InChIKey

InChI 1.03WQFRHSPASBOZIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
OpenEye OEToolkits 1.9.23-azanyl-5-[(4-chlorophenyl)amino]-N-propan-2-yl-1,2,4-triazole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4zsg:
MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR

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