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- ChemComp-0NU: 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NU
NameName: 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile

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Chemical information

Composition
Formula: C16H16N6O / Number of atoms: 39 / Formula weight: 308.338 / Formal charge: 0
Others

4e6d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0NU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E6D
History
Create componentMar 27, 2012
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 12.01O=C(N4CCCC(n1c2c3ccnc3ncc2nc1)C4)CC#N
CACTVS 3.370O=C(CC#N)N1CCC[CH](C1)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)ncn3C4CCCN(C4)C(=O)CC#N

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SMILES CANONICAL

CACTVS 3.370O=C(CC#N)N1CCC[C@H](C1)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)ncn3[C@@H]4CCCN(C4)C(=O)CC#N

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InChI

InChI 1.03InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1

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InChIKey

InChI 1.03XTKGOBBIBUQFHY-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile

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PDB entries

Showing all 1 items

PDB-4e6d:
JAK2 kinase (JH1 domain) triple mutant in complex with compound 7

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