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- ChemComp-WIF: 3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: WIF
NameName: 3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C12H10Cl2N2O3S2 / Number of atoms: 31 / Formula weight: 365.255 / Formal charge: 0
Others

7fzz

Type: non-polymer / PDB classification: HETAIN / Three letter code: WIF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZZ
History
Create componentMay 12, 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 12.01O=S(=O)(Nc1ccsc1C(N)=O)c1cc(C)c(Cl)cc1Cl
CACTVS 3.385Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)Nc2ccsc2C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)Cl)S(=O)(=O)Nc2ccsc2C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)Nc2ccsc2C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)Cl)S(=O)(=O)Nc2ccsc2C(=O)N

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InChI

InChI 1.06InChI=1S/C12H10Cl2N2O3S2/c1-6-4-10(8(14)5-7(6)13)21(18,19)16-9-2-3-20-11(9)12(15)17/h2-5,16H,1H3,(H2,15,17)

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InChIKey

InChI 1.06KLOZYXVSLAOLHV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide
OpenEye OEToolkits 2.0.73-[[2,4-bis(chloranyl)-5-methyl-phenyl]sulfonylamino]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7fzz:
Crystal Structure of human FABP4 in complex with 3-[(2,4-dichloro-5-methylphenyl)sulfonylamino]thiophene-2-carboxamide, i.e. SMILES C1(=C(SC=C1)C(=O)N)NS(=O)(=O)c1c(cc(c(c1)C)Cl)Cl with IC50=0.199 microM

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