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- ChemComp-K90: 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: K90
NameName: 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine

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Chemical information

Composition
Formula: C14H20N4 / Number of atoms: 38 / Formula weight: 244.335 / Formal charge: 0
Others

7tsm

Type: non-polymer / PDB classification: HETAIN / Three letter code: K90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TSM
History
Create componentFeb 3, 2022
Initial releaseJul 13, 2022
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

ACDLabs 12.01Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1
CACTVS 3.385CN1CCN(CC1)CC#Cc2cc(C)cc(N)n2
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CCN(CC2)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)CC#Cc2cc(C)cc(N)n2
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CCN(CC2)C

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InChI

InChI 1.03InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)

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InChIKey

InChI 1.03VWGJRTCMKOXFHS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
OpenEye OEToolkits 2.0.74-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-7ts4:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine

PDB-7tsm:
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine bishydrochloride

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