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

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Basic information

EntryDatabase: PDB chemical components / ID: XFM
NameName: 6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-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

3n5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XFM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N5P
History
Create componentMay 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)CCc2nc(ccc2)CCc3nc(N)cc(c3)C)C
CACTVS 3.370Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(c3)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(c3)N)C

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InChI

InChI 1.03InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)

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InChIKey

InChI 1.03ZMKGFXFDYMNDSP-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-3n5p:
Structure of endothelial nitric oxide synthase heme domain complexed with 4-(2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)ethyl)-6-methylpyridin-2-amine

PDB-3n5z:
Structure of neuronal nitric oxide synthase heme domain in complex with 4-(2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)ethyl)-6-methylpyridin-2-amine

PDB-3n6c:
Structure of endothelial nitric oxide synthase H373S single mutant heme domain complexed with 4-(2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)ethyl)-6-methylpyridin-2-amine

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