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- ChemComp-V57: 7-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinol... -

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Basic information

EntryDatabase: PDB chemical components / ID: V57
NameName: 7-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinolin-2-amine

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Chemical information

Composition
Formula: C24H24N4O / Number of atoms: 53 / Formula weight: 384.474 / Formal charge: 0
Others

6xk6

Type: non-polymer / PDB classification: HETAIN / Three letter code: V57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XK6
History
Create componentJun 26, 2020
Initial releaseJun 30, 2021
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

ACDLabs 12.01c1(nc4c(cc1)ccc(COc3cccc(CNCCc2ccccn2)c3)c4)N
CACTVS 3.385Nc1ccc2ccc(COc3cccc(CNCCc4ccccn4)c3)cc2n1
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCNCc2cccc(c2)OCc3ccc4ccc(nc4c3)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(COc3cccc(CNCCc4ccccn4)c3)cc2n1
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCNCc2cccc(c2)OCc3ccc4ccc(nc4c3)N

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InChI

InChI 1.03InChI=1S/C24H24N4O/c25-24-10-9-20-8-7-19(15-23(20)28-24)17-29-22-6-3-4-18(14-22)16-26-13-11-21-5-1-2-12-27-21/h1-10,12,14-15,26H,11,13,16-17H2,(H2,25,28)

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InChIKey

InChI 1.03VWEIPCRIPQWNJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
OpenEye OEToolkits 2.0.77-[[3-[(2-pyridin-2-ylethylamino)methyl]phenoxy]methyl]quinolin-2-amine

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PDB entries

Showing all 1 items

PDB-6xk6:
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((2-(pyridin-2-yl)ethyl)amino)methyl)phenoxy)methyl)quinolin-2-amine

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