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- ChemComp-2SN: 7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 2SN
NameName: 7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine

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Chemical information

Composition
Formula: C19H22N4 / Number of atoms: 45 / Formula weight: 306.405 / Formal charge: 0
Others

5adn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2SN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ADN
History
Create componentAug 20, 2015
Initial releaseOct 28, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 3.385CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CN(C)Cc1cccc(c1)NCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CN(C)Cc1cccc(c1)NCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C19H22N4/c1-23(2)13-15-4-3-5-17(10-15)21-12-14-6-7-16-8-9-19(20)22-18(16)11-14/h3-11,21H,12-13H2,1-2H3,(H2,20,22)

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InChIKey

InChI 1.03KLVQNBMBSWDRJZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine

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PDB entries

Showing all 4 items

PDB-5ada:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl) quinolin-2-amine

PDB-5adf:
Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl)quinolin-2- amine

PDB-5adn:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl) quinolin-2-amine

PDB-5g6f:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl) quinolin-2-amine

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