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- ChemComp-H65: 4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: H65
NameName: 4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine

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Chemical information

Composition
Formula: C19H26N4 / Number of atoms: 49 / Formula weight: 310.437 / Formal charge: 0
Others

5fvv

Type: non-polymer / PDB classification: HETAIN / Three letter code: H65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FVV
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 3.385CN1CCC(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C3CCN(CC3)C

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C3CCN(CC3)C

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InChI

InChI 1.03InChI=1S/C19H26N4/c1-14-9-18(22-19(20)10-14)4-3-15-11-17(13-21-12-15)16-5-7-23(2)8-6-16/h9-13,16H,3-8H2,1-2H3,(H2,20,22)

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InChIKey

InChI 1.03UTFTUBTWHNJKBO-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

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

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

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