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- ChemComp-JLJ: 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]... -

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Basic information

EntryDatabase: PDB chemical components / ID: JLJ
NameName: 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile

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Chemical information

Composition
Formula: C17H18N4O2 / Number of atoms: 41 / Formula weight: 310.35 / Formal charge: 0
Others

4ko0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JLJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KO0
History
Create componentMay 14, 2013
Initial releaseAug 14, 2013
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 12.01N#Cc1ccc(cc1OC\C=C(/C)C)Nc2nc(OC)ccn2
CACTVS 3.370COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1
OpenEye OEToolkits 1.7.6CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C

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SMILES CANONICAL

CACTVS 3.370COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1
OpenEye OEToolkits 1.7.6CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C

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InChI

InChI 1.03InChI=1S/C17H18N4O2/c1-12(2)7-9-23-15-10-14(5-4-13(15)11-18)20-17-19-8-6-16(21-17)22-3/h4-8,10H,9H2,1-3H3,(H,19,20,21)

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InChIKey

InChI 1.03VFPQRVJYEMSZLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile
OpenEye OEToolkits 1.7.64-[(4-methoxypyrimidin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4ko0:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135)

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