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- ChemComp-42A: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 42A
NameName: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C8H5N3 / Number of atoms: 16 / Formula weight: 143.145 / Formal charge: 0
Others

4xp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 42A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XP0
History
Create componentJan 19, 2015
Initial releaseAug 12, 2015
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 12.01N#Cc2c1cccnc1nc2
CACTVS 3.385N#Cc1c[nH]c2ncccc12
OpenEye OEToolkits 1.9.2c1cc2c(c[nH]c2nc1)C#N

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SMILES CANONICAL

CACTVS 3.385N#Cc1c[nH]c2ncccc12
OpenEye OEToolkits 1.9.2c1cc2c(c[nH]c2nc1)C#N

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InChI

InChI 1.03InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)

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InChIKey

InChI 1.03MUCWDACENIACBH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011H-pyrrolo[2,3-b]pyridine-3-carbonitrile
OpenEye OEToolkits 1.9.21H-pyrrolo[2,3-b]pyridine-3-carbonitrile

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PDB entries

Showing all 4 items

PDB-4xp0:
Crystal structure of ERK2 in complex with an inhibitor

PDB-4xrl:
Crystal structure at room temperature of Erk2 in complex with an inhibitor

PDB-7eas:
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2

PDB-7ebb:
Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2

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