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- ChemComp-OLW: 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: OLW
NameName: 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile
Synonyms: 2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine

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Chemical information

Composition
Formula: C17H16N6 / Number of atoms: 39 / Formula weight: 304.349 / Formal charge: 0
Others

4d31

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OLW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D31
History
Create componentOct 21, 2014
Initial releaseDec 24, 2014
Modify synonymsMar 1, 2021
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#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3
CACTVS 3.385N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3

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SMILES CANONICAL

CACTVS 3.385N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3

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InChI

InChI 1.03InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2

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InChIKey

InChI 1.03ODSRQJVZWSSZFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile
OpenEye OEToolkits 1.7.63-[[2-(2-imidazol-1-ylpyrimidin-4-yl)ethylamino]methyl]benzenecarbonitrile

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PDB entries

Showing all 3 items

PDB-4d31:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3-cyanobenzyl) ethan-1-amine

PDB-4d39:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3-cyanobenzyl) ethan-1-amine

PDB-4uch:
Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(((2-((2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL)AMINO)METHYL) BENZONITRILE

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