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- ChemComp-FZ8: 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: FZ8
NameName: 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

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Chemical information

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

3wf5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WF5
History
Create componentJul 30, 2013
Initial releaseAug 6, 2014
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 12.01n1c(c2c(nc1)nnc2)N5CCC(c4nc3ccccc3n4)CC5
CACTVS 3.385C1CN(CCC1c2[nH]c3ccccc3n2)c4ncnc5[nH]ncc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)C3CCN(CC3)c4c5cn[nH]c5ncn4

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SMILES CANONICAL

CACTVS 3.385C1CN(CCC1c2[nH]c3ccccc3n2)c4ncnc5[nH]ncc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)C3CCN(CC3)c4c5cn[nH]c5ncn4

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InChI

InChI 1.03InChI=1S/C17H17N7/c1-2-4-14-13(3-1)21-15(22-14)11-5-7-24(8-6-11)17-12-9-20-23-16(12)18-10-19-17/h1-4,9-11H,5-8H2,(H,21,22)(H,18,19,20,23)

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InChIKey

InChI 1.03SAOVCWDCHHZCCL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits 1.7.64-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

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PDB entries

Showing all 1 items

PDB-3wf5:
Crystal structure of S6K1 kinase domain in complex with a pyrazolopyrimidine derivative 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

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