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- ChemComp-9PM: 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 9PM
NameName: 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile

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Chemical information

Composition
Formula: C19H17ClN4 / Number of atoms: 41 / Formula weight: 336.818 / Formal charge: 0
Others

5vus

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9PM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VUS
History
Create componentMay 24, 2017
Initial releaseAug 16, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3
CACTVS 3.385Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1
OpenEye OEToolkits 2.0.6c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1
OpenEye OEToolkits 2.0.6c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N

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InChI

InChI 1.03InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)

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InChIKey

InChI 1.03KZMLSFIKJMMRRD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile
OpenEye OEToolkits 2.0.64-[2-[(2-azanylquinolin-7-yl)methylamino]ethyl]-2-chloranyl-benzenecarbonitrile

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PDB entries

Showing all 2 items

PDB-5vus:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-chlorobenzonitrile

PDB-5vvg:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-chlorobenzonitrile

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