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- ChemComp-TW8: 4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: TW8
NameName: 4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde

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Chemical information

Composition
Formula: C15H14N2O3S / Number of atoms: 35 / Formula weight: 302.348 / Formal charge: 0
Others

7biw

Type: non-polymer / PDB classification: HETAIN / Three letter code: TW8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BIW
History
Create componentJan 14, 2021
Initial releaseSep 15, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NCCN2S(=O)(=O)c3ccc(cc3)C=O

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SMILES CANONICAL

CACTVS 3.385O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NCCN2S(=O)(=O)c3ccc(cc3)C=O

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InChI

InChI 1.03InChI=1S/C15H14N2O3S/c18-11-12-5-7-13(8-6-12)21(19,20)17-10-9-16-14-3-1-2-4-15(14)17/h1-8,11,16H,9-10H2

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InChIKey

InChI 1.03GOMXOBFYQBMFTF-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7biw:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-187

PDB-9gg7:
Crystal structure of 14-3-3 sigma dC - C38N in complex with Tau pS324 peptide and covalent stabilizer 187

PDB-9gg8:
Crystal structure of 14-3-3 sigma dC - C38N in complex with Tau pS214 peptide and covalent stabilizer 187

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