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- ChemComp-1L7: (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1L7
NameName: (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide

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Chemical information

Composition
Formula: C16H13N3O / Number of atoms: 33 / Formula weight: 263.294 / Formal charge: 0
Others

4jin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1L7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JIN
History
Create componentMar 14, 2013
Other modificationApr 18, 2013
Initial releaseApr 24, 2013
External linksUniChem / ChemSpider / PubChem / 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#C/C(C(=O)NCc1ccccc1)=C\c2ccncc2
CACTVS 3.370O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N

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SMILES CANONICAL

CACTVS 3.370O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)/C(=C/c2ccncc2)/C#N

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InChI

InChI 1.03InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+

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InChIKey

InChI 1.03JGNYTGFSGUFNSH-XNTDXEJSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
OpenEye OEToolkits 1.7.6(E)-2-cyano-N-(phenylmethyl)-3-pyridin-4-yl-prop-2-enamide

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PDB entries

Showing all 1 items

PDB-4jin:
X-ray crystal structure of Archaeoglobus fulgidus Rio1 bound to (2E)-N-benzyl-2-cyano-3-(pyridine-4-yl)acrylamide (WP1086)

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