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- ChemComp-V0P: 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0P
NameName: 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine

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Chemical information

Composition
Formula: C24H25N5O2 / Number of atoms: 56 / Formula weight: 415.488 / Formal charge: 0
Others

6xcx

Type: non-polymer / PDB classification: HETAIN / Three letter code: V0P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XCX
History
Create componentJun 10, 2020
Initial releaseJun 16, 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)CNCCOc2cc(ccc2)OCc3cc4c(cc3)ccc(N)n4)N
CACTVS 3.385Nc1cccc(CNCCOc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)OCCNCc4cccc(n4)N

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SMILES CANONICAL

CACTVS 3.385Nc1cccc(CNCCOc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)OCCNCc4cccc(n4)N

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InChI

InChI 1.03InChI=1S/C24H25N5O2/c25-23-6-1-3-19(28-23)15-27-11-12-30-20-4-2-5-21(14-20)31-16-17-7-8-18-9-10-24(26)29-22(18)13-17/h1-10,13-14,27H,11-12,15-16H2,(H2,25,28)(H2,26,29)

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InChIKey

InChI 1.03ORKMBBJESKKJPF-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-6xcx:
Nitric Oxide Synthase from Bacillus subtilis in complex with N2-((3-((2-aminoquinolin-7-yl)methoxy)phenoxy)methyl)pyridine-2,6-diamine

PDB-7s3z:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N2-((3-((2-aminoquinolin-7-yl)methoxy)phenoxy)methyl)pyridine-2,6-diamine

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