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- ChemComp-MXW: N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: MXW
NameName: N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide

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Chemical information

Composition
Formula: C17H20ClN5O3S / Number of atoms: 47 / Formula weight: 409.89 / Formal charge: 0
Others

7uet

Type: non-polymer / PDB classification: HETAIN / Three letter code: MXW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UET
History
Create componentMar 22, 2022
Initial releaseMar 29, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(NS(C)(=O)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1
CACTVS 3.385C[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

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InChI

InChI 1.03InChI=1S/C17H20ClN5O3S/c1-27(25,26)21-14-4-2-13(3-5-14)12-17(24)23-10-8-22(9-11-23)16-7-6-15(18)19-20-16/h2-7,21H,8-12H2,1H3

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InChIKey

InChI 1.03KYRURGWSFRSKIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
OpenEye OEToolkits 2.0.7~{N}-[4-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]phenyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-7uet:
PANK3 complex structure with compound PZ-4140

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