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- ChemComp-NSE: 3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: NSE
NameName: 3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile / Synonyms: NS9283

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Chemical information

Composition
Formula: C14H8N4O / Number of atoms: 27 / Formula weight: 248.24 / Formal charge: 0
Others

4nzb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NSE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NZB
History
Create componentDec 26, 2013
Initial releaseJul 8, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / HMDB / 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 12.01N#Cc3cccc(c1nc(no1)c2cnccc2)c3
CACTVS 3.385N#Cc1cccc(c1)c2onc(n2)c3cccnc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2nc(no2)c3cccnc3)C#N

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SMILES CANONICAL

CACTVS 3.385N#Cc1cccc(c1)c2onc(n2)c3cccnc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2nc(no2)c3cccnc3)C#N

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InChI

InChI 1.03InChI=1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H

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InChIKey

InChI 1.03HGFXDSQLRSWUBO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
OpenEye OEToolkits 1.7.63-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4nzb:
NS9283 bound to Ls-AChBP

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