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- ChemComp-8EY: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8EY
NameName: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile

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Chemical information

Composition
Formula: C20H20N4O / Number of atoms: 45 / Formula weight: 332.399 / Formal charge: 0
Others

5unu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8EY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UNU
History
Create componentFeb 2, 2017
Initial releaseMay 3, 2017
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 12.01c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N
CACTVS 3.385CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N

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SMILES CANONICAL

CACTVS 3.385CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N

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InChI

InChI 1.03InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)

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InChIKey

InChI 1.03NLOWGCVMDAJXMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
OpenEye OEToolkits 2.0.63-[(2-azanyl-4-methyl-quinolin-7-yl)methoxy]-5-(methylaminomethyl)benzenecarbonitrile

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PDB entries

Showing all 4 items

PDB-5unu:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

PDB-5uo3:
Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

PDB-5uoa:
Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

PDB-5uod:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

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