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- ChemComp-4QZ: 3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4... -

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Basic information

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

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Chemical information

Composition
Formula: C17H17ClN6O / Number of atoms: 42 / Formula weight: 356.809 / Formal charge: 0
Others

4zsl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZSL
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(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc(cc3)Cl)=O
CACTVS 3.385C[CH](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
OpenEye OEToolkits 1.9.2CC(c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
OpenEye OEToolkits 1.9.2C[C@@H](c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1

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InChIKey

InChI 1.03ZLOKMYYNNUNJBU-NSHDSACASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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