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- ChemComp-8VJ: 7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VJ
NameName: 7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine

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Chemical information

Composition
Formula: C19H21N3O / Number of atoms: 44 / Formula weight: 307.39 / Formal charge: 0
Others

5ad9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8VJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AD9
History
Create componentAug 20, 2015
Initial releaseOct 28, 2015
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

CACTVS 3.385CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)OCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)OCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C19H21N3O/c1-22(2)12-14-4-8-17(9-5-14)23-13-15-3-6-16-7-10-19(20)21-18(16)11-15/h3-11H,12-13H2,1-2H3,(H2,20,21)

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InChIKey

InChI 1.03RSUBEKFHYBPGDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine

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PDB entries

Showing all 4 items

PDB-5ad9:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((4-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine

PDB-5g6n:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((4-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine

PDB-5g6o:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with two molecules of 7-((4-(Dimethylamino)methyl)phenoxy)methyl)quinolin- 2- amine

PDB-5g6p:
Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with 7-((4-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine

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