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- ChemComp-893: 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 893
NameName: 5-cyano-N-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide
Synonyms: 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE

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Chemical information

Composition
Formula: C18H19N3O4 / Number of atoms: 44 / Formula weight: 341.361 / Formal charge: 0
Others

2h96

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 893 / Model coordinates PDB-ID: 2H96
History
Create componentJun 9, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC
CACTVS 3.341CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC
OpenEye OEToolkits 1.5.0CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N

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SMILES CANONICAL

CACTVS 3.341CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC
OpenEye OEToolkits 1.5.0CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N

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InChI

InChI 1.03InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)

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InChIKey

InChI 1.03VEGKZYFYGCWXMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-cyano-N-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide
OpenEye OEToolkits 1.5.05-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2h96:
Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors

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