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- ChemComp-Q05: 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q05
NameName: 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C22H24FN3O / Number of atoms: 51 / Formula weight: 365.444 / Formal charge: 0
Others

4jsi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JSI
History
Create componentMar 28, 2013
Initial releaseAug 7, 2013
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 12.01Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)ccc3
CACTVS 3.370Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cccc(c3)F

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cccc(c3)F

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InChI

InChI 1.03InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)

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InChIKey

InChI 1.03DDZKIKXHCIUETL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.66-[[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenoxy]methyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-4jsi:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((3-(((3-fluorophenethyl)amino)methyl)phenoxy)methyl)-4-methylpyridin-2-amine

PDB-4uga:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-((3-(((2-(3-fluorophenyl)ethyl)amino)methyl)phenoxy)methyl)-4- methylpyridin-2-amine

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