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- ChemComp-TZJ: N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: TZJ
NameName: N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide

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Chemical information

Composition
Formula: C10H5Cl2N3O2S3 / Number of atoms: 25 / Formula weight: 366.267 / Formal charge: 0
Others

7fxt

Type: non-polymer / PDB classification: HETAIN / Three letter code: TZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXT
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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

ACDLabs 12.01Clc1cc(c(Cl)s1)S(=O)(=O)Nc1cccc2nsnc12
CACTVS 3.385Clc1sc(Cl)c(c1)[S](=O)(=O)Nc2cccc3nsnc23
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NS(=O)(=O)c3cc(sc3Cl)Cl)nsn2

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SMILES CANONICAL

CACTVS 3.385Clc1sc(Cl)c(c1)[S](=O)(=O)Nc2cccc3nsnc23
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NS(=O)(=O)c3cc(sc3Cl)Cl)nsn2

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InChI

InChI 1.06InChI=1S/C10H5Cl2N3O2S3/c11-8-4-7(10(12)18-8)20(16,17)15-6-3-1-2-5-9(6)14-19-13-5/h1-4,15H

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InChIKey

InChI 1.06NMTCNEQKSRYVGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-(2,1,3-benzothiadiazol-4-yl)-2,5-bis(chloranyl)thiophene-3-sulfonamide

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PDB entries

Showing all 1 items

PDB-7fxt:
Crystal Structure of human FABP4 in complex with N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide, i.e. SMILES c12=NSN=c2cccc1NS(=O)(=O)C1=C(SC(=C1)Cl)Cl with IC50=0.255 microM

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