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- ChemComp-NE3: 6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: NE3
NameName: 6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile

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Chemical information

Composition
Formula: C20H20FN5O / Number of atoms: 47 / Formula weight: 365.404 / Formal charge: 0
Others

7ue7

Type: non-polymer / PDB classification: HETAIN / Three letter code: NE3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UE7
History
Create componentApr 1, 2022
Initial releaseMar 29, 2023
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 12.01O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385Fc1cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)ccc1C4CC4
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F)C4CC4

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SMILES CANONICAL

CACTVS 3.385Fc1cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)ccc1C4CC4
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F)C4CC4

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InChI

InChI 1.03InChI=1S/C20H20FN5O/c21-18-11-14(1-5-17(18)15-2-3-15)12-20(27)26-9-7-25(8-10-26)19-6-4-16(13-22)23-24-19/h1,4-6,11,15H,2-3,7-10,12H2

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InChIKey

InChI 1.03SDZXVXWCRYXAOH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
OpenEye OEToolkits 2.0.76-[4-[2-(4-cyclopropyl-3-fluoranyl-phenyl)ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-7ue7:
PANK3 complex structure with compound PZ-3883

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