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- ChemComp-UHW: 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: UHW
NameName: 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde

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Chemical information

Composition
Formula: C12H16N2O3S / Number of atoms: 34 / Formula weight: 268.332 / Formal charge: 0
Others

7nle

Type: non-polymer / PDB classification: HETAIN / Three letter code: UHW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NLE
History
Create componentFeb 23, 2021
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / 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

CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O

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InChI

InChI 1.03InChI=1S/C12H16N2O3S/c1-13-6-8-14(9-7-13)18(16,17)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3

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InChIKey

InChI 1.03YIEAFXUNUVTOQC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nle:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-118

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