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- ChemComp-JHT: 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: JHT
NameName: 7-[[[3-(dimethylamino)phenyl]methylamino]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

5g6d

Type: non-polymer / PDB classification: HETAIN / Three letter code: JHT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G6D
History
Create componentJun 18, 2016
Initial releaseSep 21, 2016
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)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CN(C)c1cccc(c1)CNCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CN(C)c1cccc(c1)CNCc2ccc3ccc(nc3c2)N

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InChI

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

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InChIKey

InChI 1.03SOVIURHDFSQRNW-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-5g6d:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((3-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine

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

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

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