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- ChemComp-T8P: 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: T8P
NameName: 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C13H18N2O2 / Number of atoms: 35 / Formula weight: 234.294 / Formal charge: 0
Others

5rfx

Type: non-polymer / PDB classification: HETAIN / Three letter code: T8P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RFX
History
Create componentMar 16, 2020
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / ChEMBL / CompTox / PubChem / SureChEMBL / ZINC / 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 12.01N2(CCN(c1ccc(cc1)OC)CC2)C(=O)C
CACTVS 3.385COc1ccc(cc1)N2CCN(CC2)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc(cc2)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)N2CCN(CC2)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc(cc2)OC

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InChI

InChI 1.03InChI=1S/C13H18N2O2/c1-11(16)14-7-9-15(10-8-14)12-3-5-13(17-2)6-4-12/h3-6H,7-10H2,1-2H3

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InChIKey

InChI 1.03AVCQLYXAEKNILW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.71-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-5rfx:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102254

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