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- ChemComp-KS1: 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: KS1
NameName: 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C17H17N7 / Number of atoms: 41 / Formula weight: 319.364 / Formal charge: 0
Others

3en4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KS1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EN4
History
Create componentSep 26, 2008
Modify aromatic flagJun 4, 2011
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 10.04n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
OpenEye OEToolkits 1.5.0c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
OpenEye OEToolkits 1.5.0c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N

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InChI

InChI 1.03InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)

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InChIKey

InChI 1.03NVRXTLZYXZNATH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.01-cyclopentyl-3-(1H-pyrrolo[3,2-e]pyridin-5-yl)pyrazolo[4,5-e]pyrimidin-4-amine

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PDB entries

Showing all 5 items

PDB-3en4:
Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP121, a multitargeted kinase inhibitor

PDB-3vs7:
Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

PDB-4qmw:
MST3 IN COMPLEX WITH PP-121, 1-CYCLOPENTYL-3-(1H-PYRROLO[2,3-B]PYRIDIN-5-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE

PDB-4yuq:
CDPK1 from Eimeria tenella in complex with inhibitor UW1354

PDB-5o2b:
Crystal structure of WNK3 kinase domain in a diphosphorylated state and in a complex with the inhibitor PP-121

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