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- ChemComp-NDK: 6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: NDK
NameName: 6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile

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Chemical information

Composition
Formula: C19H21FN6O / Number of atoms: 48 / Formula weight: 368.408 / Formal charge: 0
Others

7ue6

Type: non-polymer / PDB classification: HETAIN / Three letter code: NDK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UE6
History
Create componentApr 1, 2022
Initial releaseApr 5, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(Cc1cc(F)c(nc1)C(C)C)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385CC(C)c1ncc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1F
OpenEye OEToolkits 2.0.7CC(C)c1c(cc(cn1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ncc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1F
OpenEye OEToolkits 2.0.7CC(C)c1c(cc(cn1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F

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InChI

InChI 1.03InChI=1S/C19H21FN6O/c1-13(2)19-16(20)9-14(12-22-19)10-18(27)26-7-5-25(6-8-26)17-4-3-15(11-21)23-24-17/h3-4,9,12-13H,5-8,10H2,1-2H3

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InChIKey

InChI 1.03KVGVKTZXYYUWKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
OpenEye OEToolkits 2.0.76-[4-[2-(5-fluoranyl-6-propan-2-yl-pyridin-3-yl)ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-7ue6:
PANK3 complex structure with compound PZ-3802

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