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- ChemComp-QJ7: 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}m... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJ7
NameName: 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C21H23FN4O / Number of atoms: 50 / Formula weight: 366.432 / Formal charge: 0
Others

4jsj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QJ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JSJ
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)cnc3
CACTVS 3.370Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F

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InChI

InChI 1.03InChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)

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InChIKey

InChI 1.03IGLNPZZNPBQOMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.66-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]pyridin-3-yl]oxymethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-4jsj:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-3-yl)oxy)methyl)-4-methylpyridin-2-amine

PDB-4jsm:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-3-yl)oxy)methyl)-4-methylpyridin-2-amine

PDB-4ugb:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(((5-(((2-(3-fluorophenyl)ethyl)amino)methyl)pyridin-3-yl)oxy) methyl)-4-methylpyridin-2-amine

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