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- ChemComp-W67: 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)-4-METHYLPYRI... -

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Basic information

EntryDatabase: PDB chemical components / ID: W67
NameName: 6-(2-(5-(3-(dimethylamino)propyl)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C18H26N4 / Number of atoms: 48 / Formula weight: 298.426 / Formal charge: 0
Others

5fvt

Type: non-polymer / PDB classification: HETAIN / Three letter code: W67 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FVT
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 3.385CN(C)CCCc1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCc1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCN(C)C

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InChI

InChI 1.03InChI=1S/C18H26N4/c1-14-9-17(21-18(19)10-14)7-6-16-11-15(12-20-13-16)5-4-8-22(2)3/h9-13H,4-8H2,1-3H3,(H2,19,21)

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InChIKey

InChI 1.03TUAXAWZDVAYXFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.66-[2-[5-[3-(dimethylamino)propyl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 4 items

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

PDB-5fvx:
Structure of human nNOS R354A G357D mutant heme domain in complex with with 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL) PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE

PDB-5fvz:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(2-(5-(3-(dimethylamino)propyl)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine

PDB-5g0p:
Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex with 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL)PYRIDIN- 3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE

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