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- ChemComp-7KW: N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KW
NameName: N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C19H15N5 / Number of atoms: 39 / Formula weight: 313.356 / Formal charge: 0
Others

4c3f

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7KW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C3F
History
Create componentAug 23, 2013
Other modificationAug 30, 2013
Initial releaseOct 23, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / CompTox / 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 12.01n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc4
CACTVS 3.385[nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.385[nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C19H15N5/c1-3-7-14(8-4-1)18-16(13-21-24-18)17-11-12-20-19(23-17)22-15-9-5-2-6-10-15/h1-13H,(H,21,24)(H,20,22,23)

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InChIKey

InChI 1.03GHIDSWLDHRXNQM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.9.2N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

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PDB entries

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PDB-4c3f:
Structure of Lck in complex with a compound discovered by Virtual Fragment Linking

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