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- ChemComp-Y89: 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphen... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y89
NameName: 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one

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Chemical information

Composition
Formula: C19H21ClN4O / Number of atoms: 46 / Formula weight: 356.849 / Formal charge: 0
Others

7ue4

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y89 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UE4
History
Create componentApr 1, 2022
Initial releaseMar 29, 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(Cc1ccc(cc1)C1CC1)N1CCN(CC1)c1ccc(Cl)nn1
CACTVS 3.385Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)C4CC4

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)C4CC4

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InChI

InChI 1.03InChI=1S/C19H21ClN4O/c20-17-7-8-18(22-21-17)23-9-11-24(12-10-23)19(25)13-14-1-3-15(4-2-14)16-5-6-16/h1-4,7-8,16H,5-6,9-13H2

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InChIKey

InChI 1.03OKOBREVQPHXIFW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
OpenEye OEToolkits 2.0.71-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone

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PDB entries

Showing all 1 items

PDB-7ue4:
PANK3 complex structure with compound PZ-3855

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