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- ChemComp-V5G: 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: V5G
NameName: 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine

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Chemical information

Composition
Formula: C23H22N4O / Number of atoms: 50 / Formula weight: 370.447 / Formal charge: 0
Others

6xk7

Type: non-polymer / PDB classification: HETAIN / Three letter code: V5G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XK7
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)CCc2cccc(c2)OCc3cc4c(cc3)ccc(N)n4)N
CACTVS 3.385Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CCc4cccc(n4)N

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SMILES CANONICAL

CACTVS 3.385Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CCc4cccc(n4)N

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InChI

InChI 1.03InChI=1S/C23H22N4O/c24-22-6-2-4-19(26-22)11-8-16-3-1-5-20(13-16)28-15-17-7-9-18-10-12-23(25)27-21(18)14-17/h1-7,9-10,12-14H,8,11,15H2,(H2,24,26)(H2,25,27)

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InChIKey

InChI 1.03WNELLCJMJQCVPO-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-6xk7:
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-2-amine

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

PDB-7m56:
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-2-amine

PDB-7s3y:
Structure ofrat neuronal nitric oxide synthase heme domain in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-2-amine

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