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- ChemComp-M3A: 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: M3A
NameName: 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide

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Chemical information

Composition
Formula: C16H13N7O / Number of atoms: 37 / Formula weight: 319.321 / Formal charge: 0
Others

6oav

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OAV
History
Create componentMar 19, 2019
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3
CACTVS 3.385Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N

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InChI

InChI 1.03InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)

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InChIKey

InChI 1.03CYMJSSGSRPDYFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
OpenEye OEToolkits 2.0.75-azanyl-3-[(4-cyanophenyl)amino]-~{N}-phenyl-1,2,4-triazole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6oav:
JAK2 JH2 in complex with JAK146

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