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- ChemComp-KS4: 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KS4
NameName: 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C17H19N5O2 / Number of atoms: 43 / Formula weight: 325.365 / Formal charge: 0
Others

3en5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KS4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EN5
History
Create componentSep 26, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(nc2c3ccc(OC)c(OC)c3)C4CCC4)N
CACTVS 3.341COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N

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InChI

InChI 1.03InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)

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InChIKey

InChI 1.03ITOYZJGFTNTKKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.01-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[4,5-e]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3en5:
Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP494, a multitargeted kinase inhibitor

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