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- ChemComp-0GD: 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GD
NameName: 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C21H22FN3 / Number of atoms: 47 / Formula weight: 335.418 / Formal charge: 0
Others

4d7i

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0GD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D7I
History
Create componentNov 25, 2014
Initial releaseJul 1, 2015
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)CCNCc3ccc(c2nc(N)cc(c2)C)cc3
CACTVS 3.385Cc1cc(N)nc(c1)c2ccc(CNCCc3cccc(F)c3)cc2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)c2ccc(cc2)CNCCc3cccc(c3)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc(c1)c2ccc(CNCCc3cccc(F)c3)cc2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)c2ccc(cc2)CNCCc3cccc(c3)F

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InChI

InChI 1.03InChI=1S/C21H22FN3/c1-15-11-20(25-21(23)12-15)18-7-5-17(6-8-18)14-24-10-9-16-3-2-4-19(22)13-16/h2-8,11-13,24H,9-10,14H2,1H3,(H2,23,25)

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InChIKey

InChI 1.03YIRCIVHQWVHKOD-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-4d7i:
Structure of Bacillus subtilis nitric oxide synthase I218V in complex with 6-(4-(((3-Fluorophenethyl)amino)methyl)phenyl)-4-methylpyridin-2- amine

PDB-4d7j:
Structure of Bacillus subtilis nitric oxide synthase in complex with 6-(4-(((3-Fluorophenethyl)amino)methyl)phenyl)-4-methylpyridin-2- amine

PDB-4d7o:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(4-(((3-Fluorophenethyl)amino)methyl)phenyl)-4- methylpyridin-2-amine

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