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- ChemComp-W66: 4-METHYL-6-(2-(5-(3-(METHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)PYRIDI... -

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Basic information

EntryDatabase: PDB chemical components / ID: W66
NameName: 4-methyl-6-(2-(5-(3-(methylamino)propyl)pyridin-3-yl)ethyl)pyridin-2-amine

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Chemical information

Composition
Formula: C17H24N4 / Number of atoms: 45 / Formula weight: 284.399 / Formal charge: 0
Others

5fvs

Type: non-polymer / Three letter code: W66 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FVS
History
Create componentFeb 10, 2016
Initial releaseApr 20, 2016
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

CACTVS 3.385CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCNC

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SMILES CANONICAL

CACTVS 3.385CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCNC

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InChI

InChI 1.03InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)

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InChIKey

InChI 1.03YUXWMCKGSHXUGW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-methyl-6-[2-[5-[3-(methylamino)propyl]pyridin-3-yl]ethyl]pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-5fvs:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-(2-(5-(3-(methylamino)propyl)pyridin-3-yl) ethyl)pyridin-2-amine

PDB-5fvw:
Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(3-(methylamino)propyl)pyridin-3-yl)ethyl) pyridin-2-amine

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