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- ChemComp-ONY: 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: ONY
NameName: 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

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Chemical information

Composition
Formula: C22H22N4O3 / Number of atoms: 51 / Formula weight: 390.435 / Formal charge: 0
Others

6pli

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ONY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PLI
History
Create componentJul 1, 2019
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01CN(CCc1noc(n1)C)C(=O)Cc2ccc(cc2)Oc3cc(c(cc3)C#N)C
CACTVS 3.385CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C

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SMILES CANONICAL

CACTVS 3.385CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C

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InChI

InChI 1.03InChI=1S/C22H22N4O3/c1-15-12-20(9-6-18(15)14-23)28-19-7-4-17(5-8-19)13-22(27)26(3)11-10-21-24-16(2)29-25-21/h4-9,12H,10-11,13H2,1-3H3

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InChIKey

InChI 1.03IRHPSNSMVQKDNH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
OpenEye OEToolkits 2.0.72-[4-(4-cyano-3-methyl-phenoxy)phenyl]-~{N}-methyl-~{N}-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6pli:
Crystal Structure of EcDsbA in a complex with purified oxadiazole 11

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