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- ChemComp-1EV: 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 1EV
NameName: 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile

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Chemical information

Composition
Formula: C23H25N5 / Number of atoms: 53 / Formula weight: 371.478 / Formal charge: 0
Others

4imw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1EV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IMW
History
Create componentJan 8, 2013
Initial releaseApr 24, 2013
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 12.01N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C

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InChI

InChI 1.03InChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28)

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InChIKey

InChI 1.03IXUSJKAERUMZME-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
OpenEye OEToolkits 1.7.63,5-bis[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]benzenecarbonitrile

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PDB entries

Showing all 3 items

PDB-4imw:
Structure of rat neuronal nitric oxide synthase in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile

PDB-4imx:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile

PDB-4ug7:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile

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