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- ChemComp-0NV: 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NV
NameName: 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

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Chemical information

Composition
Formula: C20H21N5 / Number of atoms: 46 / Formula weight: 331.414 / Formal charge: 0
Others

4e6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0NV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E6Q
History
Create componentMar 27, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)c4)ccn5
CACTVS 3.370C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4

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SMILES CANONICAL

CACTVS 3.370C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4

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InChI

InChI 1.03InChI=1S/C20H21N5/c1-2-4-15(5-3-1)13-24-10-7-16(8-11-24)25-14-23-18-12-22-20-17(19(18)25)6-9-21-20/h1-6,9,12,14,16H,7-8,10-11,13H2,(H,21,22)

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InChIKey

InChI 1.03WKWXJWGOAKGEEM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

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PDB entries

Showing all 1 items

PDB-4e6q:
JAK2 kinase (JH1 domain) triple mutant in complex with compound 12

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