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- ChemComp-9OS: 7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 9OS
NameName: 7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine

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Chemical information

Composition
Formula: C19H22N4O / Number of atoms: 46 / Formula weight: 322.404 / Formal charge: 0
Others

5vv1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9OS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VV1
History
Create componentMay 23, 2017
Initial releaseAug 16, 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 12.01c13c(ccc(N)n1)ccc(CNCCCc2cnccc2OC)c3
CACTVS 3.385COc1ccncc1CCCNCc2ccc3ccc(N)nc3c2
OpenEye OEToolkits 2.0.6COc1ccncc1CCCNCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385COc1ccncc1CCCNCc2ccc3ccc(N)nc3c2
OpenEye OEToolkits 2.0.6COc1ccncc1CCCNCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C19H22N4O/c1-24-18-8-10-22-13-16(18)3-2-9-21-12-14-4-5-15-6-7-19(20)23-17(15)11-14/h4-8,10-11,13,21H,2-3,9,12H2,1H3,(H2,20,23)

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InChIKey

InChI 1.03IQPCOMIHSUSLGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
OpenEye OEToolkits 2.0.67-[[3-(4-methoxypyridin-3-yl)propylamino]methyl]quinolin-2-amine

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PDB entries

Showing all 2 items

PDB-5vuo:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methoxypyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

PDB-5vv1:
Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methoxypyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

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