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- ChemComp-KS5: 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: KS5
NameName: 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C17H16N6 / Number of atoms: 39 / Formula weight: 304.349 / Formal charge: 0
Others

3en6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KS5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EN6
History
Create componentSep 26, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / 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 10.04n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N
CACTVS 3.341CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.341CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)

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InChIKey

InChI 1.03GEZALMMCQYDFML-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.01-propan-2-yl-3-quinolin-6-yl-pyrazolo[4,5-e]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3en6:
Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP102, a multitargeted kinase inhibitor

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