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- ChemComp-8J1: 4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 8J1
NameName: 4-methyl-7-({3-[(methylamino)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

5unt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8J1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UNT
History
Create componentFeb 9, 2017
Initial releaseMay 3, 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 12.01Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC
CACTVS 3.385CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N

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SMILES CANONICAL

CACTVS 3.385CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N

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InChI

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

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InChIKey

InChI 1.03XVIFXVGFIDKFPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
OpenEye OEToolkits 2.0.64-methyl-7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine

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PDB entries

Showing all 1 items

PDB-5unt:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[(3-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine

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