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- ChemComp-XFH: 6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-me... -

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Basic information

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

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Chemical information

Composition
Formula: C22H26N4 / Number of atoms: 52 / Formula weight: 346.469 / Formal charge: 0
Others

3n5r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XFH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N5R
History
Create componentMay 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01n1c(cc(cc1N)CCc2cccc(c2)CCc3nc(N)cc(c3)C)C
CACTVS 3.370Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc(nc(c3)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc(nc(c3)N)C

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InChI

InChI 1.03InChI=1S/C22H26N4/c1-15-10-20(26-21(23)11-15)9-8-18-5-3-4-17(13-18)6-7-19-12-16(2)25-22(24)14-19/h3-5,10-14H,6-9H2,1-2H3,(H2,23,26)(H2,24,25)

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InChIKey

InChI 1.03JVYPSLPLMFVFFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.06-[2-[3-[2-(2-azanyl-6-methyl-pyridin-4-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-3n5r:
Structure of endothelial nitric oxide synthase heme domain complexed with 4-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenethyl)-6-methylpyridin-2-amine

PDB-3n5v:
Structure of neuronal nitric oxide synthase heme domain in complex with 4-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenethyl)-6-methylpyridin-2-amine

PDB-3n68:
Structure of endothelial nitric oxide synthase heme domain N368D/V106M double mutant complexed with 4-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenethyl)-6-methylpyridin-2-amine

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