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- ChemComp-TPB: 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE -

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Basic information

EntryDatabase: PDB chemical components / ID: TPB
NameName: 4-[4-(2,4,6-trimethyl-phenylamino)-pyrimidin-2-ylamino]-benzonitrile

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Chemical information

Composition
Formula: C20H19N5 / Number of atoms: 44 / Formula weight: 329.398 / Formal charge: 0
Others

1s6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TPB / Model coordinates PDB-ID: 1S6Q
History
Create componentDec 19, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C
CACTVS 3.341Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C

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InChI

InChI 1.03InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

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InChIKey

InChI 1.03ILAYIAGXTHKHNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile
OpenEye OEToolkits 1.5.04-[[4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl]amino]benzonitrile

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PDB entries

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PDB-1s6q:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R147681

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