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- ChemComp-V54: 7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: V54
NameName: 7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine

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Chemical information

Composition
Formula: C23H23N5O / Number of atoms: 52 / Formula weight: 385.462 / Formal charge: 0
Others

6xk8

Type: non-polymer / PDB classification: HETAIN / Three letter code: V54 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XK8
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(nc(ccc1)CNCc2cc(ccc2)OCc3cc4c(cc3)ccc(N)n4)N
CACTVS 3.385Nc1cccc(CNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCc4cccc(n4)N

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SMILES CANONICAL

CACTVS 3.385Nc1cccc(CNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCc4cccc(n4)N

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InChI

InChI 1.03InChI=1S/C23H23N5O/c24-22-6-2-4-19(27-22)14-26-13-16-3-1-5-20(11-16)29-15-17-7-8-18-9-10-23(25)28-21(18)12-17/h1-12,26H,13-15H2,(H2,24,27)(H2,25,28)

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InChIKey

InChI 1.03NZFRFODKYHOBEA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
OpenEye OEToolkits 2.0.77-[[3-[[(6-azanylpyridin-2-yl)methylamino]methyl]phenoxy]methyl]quinolin-2-amine

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PDB entries

Showing all 2 items

PDB-6xk8:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-((((6-aminopyridin-2-yl)methyl)amino)methyl)phenoxy)methyl)quinolin-2-amine

PDB-7s40:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-((((6-aminopyridin-2-yl)methyl)amino)methyl)phenoxy)methyl)quinolin-2-amine

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