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- ChemComp-4HW: N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4HW
NameName: N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine

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Chemical information

Composition
Formula: C18H16N8 / Number of atoms: 42 / Formula weight: 344.373 / Formal charge: 0
Others

4ytc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4HW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YTC
History
Create componentMar 20, 2015
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4ccccc4
CACTVS 3.385Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3
OpenEye OEToolkits 1.9.2c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3
OpenEye OEToolkits 1.9.2c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N

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InChI

InChI 1.03InChI=1S/C18H16N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1-12H,(H,20,21,22)(H3,19,23,24,25)

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InChIKey

InChI 1.03PYFLNUFSEAXOHE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine
OpenEye OEToolkits 1.9.2N3-phenyl-1-(6-phenylazanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

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PDB entries

Showing all 1 items

PDB-4ytc:
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease

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