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- ChemComp-N1F: 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: N1F
NameName: N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)acetamide

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Chemical information

Composition
Formula: C18H20ClN5O2 / Number of atoms: 46 / Formula weight: 373.837 / Formal charge: 0
Others

7uer

Type: non-polymer / PDB classification: HETAIN / Three letter code: N1F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UER
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(NC(C)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1
CACTVS 3.385CC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl

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InChI

InChI 1.03InChI=1S/C18H20ClN5O2/c1-13(25)20-15-4-2-14(3-5-15)12-18(26)24-10-8-23(9-11-24)17-7-6-16(19)21-22-17/h2-7H,8-12H2,1H3,(H,20,25)

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InChIKey

InChI 1.03LCPRHOCWQQSJED-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7uer:
PANK3 complex structure with compound PZ-4071

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