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- ChemComp-Q1T: 3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q1T
NameName: 3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile

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Chemical information

Composition
Formula: C19H25N5 / Number of atoms: 49 / Formula weight: 323.435 / Formal charge: 0
Others

4ugj

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UGJ
History
Create componentMar 22, 2015
Initial releaseJun 24, 2015
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

CACTVS 3.385CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N

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SMILES CANONICAL

CACTVS 3.385CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N

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InChI

InChI 1.03InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)

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InChIKey

InChI 1.03RYFZEWNGJTVNMY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-[methyl-[2-(methylamino)ethyl]amino]benzenecarbonitrile

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PDB entries

Showing all 4 items

PDB-4ugj:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino) ethyl)amino)benzonitrile

PDB-4uh4:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile

PDB-4uh6:
Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile

PDB-4uha:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile

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