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- ChemComp-8EV: 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 8EV
NameName: 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile

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Chemical information

Composition
Formula: C19H18N4O / Number of atoms: 42 / Formula weight: 318.372 / Formal charge: 0
Others

5unr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8EV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UNR
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 12.01c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N
CACTVS 3.385CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N
OpenEye OEToolkits 2.0.6CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N

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SMILES CANONICAL

CACTVS 3.385CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N
OpenEye OEToolkits 2.0.6CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N

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InChI

InChI 1.03InChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)

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InChIKey

InChI 1.03QYHMAWINXHLCMX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
OpenEye OEToolkits 2.0.63-[(2-azanylquinolin-7-yl)methoxy]-5-(methylaminomethyl)benzenecarbonitrile

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PDB entries

Showing all 3 items

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

PDB-5uo1:
Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

PDB-5uo8:
Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile

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