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- ChemComp-W64: 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: W64
NameName: 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine

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Chemical information

Composition
Formula: C18H25N5 / Number of atoms: 48 / Formula weight: 311.425 / Formal charge: 0
Others

5fvu

Type: non-polymer / PDB classification: HETAIN / Three letter code: W64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FVU
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 3.385CN1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCN(CC3)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCN(CC3)C

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InChI

InChI 1.03InChI=1S/C18H25N5/c1-14-9-16(21-18(19)10-14)4-3-15-11-17(13-20-12-15)23-7-5-22(2)6-8-23/h9-13H,3-8H2,1-2H3,(H2,19,21)

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InChIKey

InChI 1.03QJETXLUKROHQMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-methyl-6-[2-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]ethyl]pyridin-2-amine

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PDB entries

Showing all 4 items

PDB-5fvq:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl) ethyl)pyridin-2-amine

PDB-5fvu:
Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl) pyridin-2-amine

PDB-5fvy:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl) ethyl)pyridin-2-amine

PDB-5g0o:
Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with 4-METHYL-6-(2-(5-(4-METHYLPIPERAZIN-1-YL) PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE

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