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- ChemComp-4R0: 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4R0
NameName: 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide

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Chemical information

Composition
Formula: C13H17ClN6O / Number of atoms: 38 / Formula weight: 308.767 / Formal charge: 0
Others

4zsj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4R0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZSJ
History
Create componentMay 13, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c2(cc(Nc1nc(nn1C(NC(C)C)=O)N)ccc2Cl)C
CACTVS 3.385CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)c(C)c2
OpenEye OEToolkits 1.9.2Cc1cc(ccc1Cl)Nc2nc(nn2C(=O)NC(C)C)N

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)c(C)c2
OpenEye OEToolkits 1.9.2Cc1cc(ccc1Cl)Nc2nc(nn2C(=O)NC(C)C)N

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InChI

InChI 1.03InChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19)

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InChIKey

InChI 1.03HSFMSVIZAIBADX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
OpenEye OEToolkits 1.9.23-azanyl-5-[(4-chloranyl-3-methyl-phenyl)amino]-N-propan-2-yl-1,2,4-triazole-1-carboxamide

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PDB entries

Showing all 1 items

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

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