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- ChemComp-JKS: 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: JKS
NameName: 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile

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Chemical information

Composition
Formula: C10H11N3 / Number of atoms: 24 / Formula weight: 173.214 / Formal charge: 0
Others

5qel

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JKS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QEL
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / CompTox / 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 12.01C1CCCN1c2ccc(C#N)nc2
CACTVS 3.385N#Cc1ccc(cn1)N2CCCC2
OpenEye OEToolkits 2.0.6c1cc(ncc1N2CCCC2)C#N

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SMILES CANONICAL

CACTVS 3.385N#Cc1ccc(cn1)N2CCCC2
OpenEye OEToolkits 2.0.6c1cc(ncc1N2CCCC2)C#N

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InChI

InChI 1.03InChI=1S/C10H11N3/c11-7-9-3-4-10(8-12-9)13-5-1-2-6-13/h3-4,8H,1-2,5-6H2

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InChIKey

InChI 1.03WBEGYGZFOINKIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(pyrrolidin-1-yl)pyridine-2-carbonitrile
OpenEye OEToolkits 2.0.65-pyrrolidin-1-ylpyridine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-5qel:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000675b

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