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- ChemComp-V5D: 7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: V5D
NameName: 7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine

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Chemical information

Composition
Formula: C26H29N5O / Number of atoms: 61 / Formula weight: 427.541 / Formal charge: 0
Others

6xk4

Type: non-polymer / PDB classification: HETAIN / Three letter code: V5D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XK4
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(N)cccc(n1)CCCCNCc2cc(ccc2)OCc4ccc3ccc(nc3c4)N
CACTVS 3.385Nc1cccc(CCCCNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCCc4cccc(n4)N

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SMILES CANONICAL

CACTVS 3.385Nc1cccc(CCCCNCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCCc4cccc(n4)N

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InChI

InChI 1.03InChI=1S/C26H29N5O/c27-25-9-4-7-22(30-25)6-1-2-14-29-17-19-5-3-8-23(15-19)32-18-20-10-11-21-12-13-26(28)31-24(21)16-20/h3-5,7-13,15-16,29H,1-2,6,14,17-18H2,(H2,27,30)(H2,28,31)

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InChIKey

InChI 1.03QYKBESYQSCLLGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
OpenEye OEToolkits 2.0.77-[[3-[[4-(6-azanylpyridin-2-yl)butylamino]methyl]phenoxy]methyl]quinolin-2-amine

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PDB entries

Showing all 3 items

PDB-6xk4:
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((3-(6-aminopyridin-2-yl)propyl)amino)methyl)phenoxy)methyl)quinolin-2-amine

PDB-9c1y:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-((3-(((4-(6-aminopyridin-2-yl)butyl)amino)methyl)phenoxy)methyl)quinolin-2-amine

PDB-9c1z:
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(((4-(6-aminopyridin-2-yl)butyl)amino)methyl)phenoxy)methyl)quinolin-2-amine

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