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- ChemComp-P7E: 4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: P7E
NameName: 4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde

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Chemical information

Composition
Formula: C13H16N2O4S / Number of atoms: 36 / Formula weight: 296.342 / Formal charge: 0
Others

6ypy

Type: non-polymer / PDB classification: HETAIN / Three letter code: P7E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YPY
History
Create componentApr 16, 2020
Initial releaseSep 23, 2020
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

CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O

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InChI

InChI 1.03InChI=1S/C13H16N2O4S/c1-11(17)14-6-8-15(9-7-14)20(18,19)13-4-2-12(10-16)3-5-13/h2-5,10H,6-9H2,1H3

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InChIKey

InChI 1.03ADTCFJRHDRXFNB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ypy:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-123

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