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- ChemComp-9OJ: 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9OJ
NameName: 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile

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Chemical information

Composition
Formula: C21H22N4 / Number of atoms: 47 / Formula weight: 330.426 / Formal charge: 0
Others

5vvc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9OJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VVC
History
Create componentMay 23, 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#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N)C
CACTVS 3.385Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C

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InChI

InChI 1.03InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)

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InChIKey

InChI 1.03GMHLRRHIOCDMQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
OpenEye OEToolkits 2.0.64-[2-[(2-azanyl-4-methyl-quinolin-7-yl)methylamino]ethyl]-2-methyl-benzenecarbonitrile

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PDB entries

Showing all 4 items

PDB-5vuu:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

PDB-5vv5:
Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

PDB-5vva:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

PDB-5vvc:
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

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