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- ChemComp-XFK: 6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl... -

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Basic information

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

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Chemical information

Composition
Formula: C21H25N5 / Number of atoms: 51 / Formula weight: 347.457 / Formal charge: 0
Others

3n5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XFK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N5S
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)CCc2cc(cnc2)CCc3nc(N)cc(c3)C)C
CACTVS 3.370Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(nc(c3)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(nc(c3)N)C

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InChI

InChI 1.03InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)

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InChIKey

InChI 1.03RDXKSGCNYFTVRW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.06-[2-[5-[2-(2-azanyl-6-methyl-pyridin-4-yl)ethyl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 5 items

PDB-3n5s:
Structure of endothelial nitric oxide synthase heme domain complexed with 4-(2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)ethyl)-6-methylpyridin-2-amine

PDB-3n5x:
Structure of neuronal nitric oxide synthase heme domain in complex with 4-(2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)ethyl)-6-methylpyridin-2-amine

PDB-3n6a:
Structure of endothelial nitric oxide synthase N368D/V106M double mutant heme domain complexed with 4-(2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)ethyl)-6-methylpyridin-2-amine

PDB-3n6g:
Structure of endothelial nitric oxide synthase N368D single mutant heme domain complexed with 4-(2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)ethyl)-6-methylpyridin-2-amine

PDB-4ug5:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(2-(5-(2-(2-amino-6-methylpyridin-4-yl)ethyl)pyridin-3-yl)ethyl)-4- methylpyridin-2-amine

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