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- ChemComp-3QH: 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3QH
NameName: 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide

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Chemical information

Composition
Formula: C20H18N4O / Number of atoms: 43 / Formula weight: 330.383 / Formal charge: 0
Others

5g55

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3QH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G55
History
Create componentMay 20, 2016
Initial releaseAug 3, 2016
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

CACTVS 3.385C[CH](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C(C)Nc2c3cc(ccc3ncc2C(=O)N)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)[C@@H](C)Nc2c3cc(ccc3ncc2C(=O)N)C#N

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InChI

InChI 1.03InChI=1S/C20H18N4O/c1-12-3-6-15(7-4-12)13(2)24-19-16-9-14(10-21)5-8-18(16)23-11-17(19)20(22)25/h3-9,11,13H,1-2H3,(H2,22,25)(H,23,24)/t13-/m1/s1

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InChIKey

InChI 1.03STFKVULAQFVZBR-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.66-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5g55:
3-Quinoline Carboxamides inhibitors of Pi3K

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