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- ChemComp-08S: 3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 08S
NameName: 3-chloro-6-fluoro-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-1-benzothiophene-2-carboxamide

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Chemical information

Composition
Formula: C22H20ClFN4O3S3 / Number of atoms: 54 / Formula weight: 539.066 / Formal charge: 0
Others

2xyw

Type: non-polymer / PDB classification: HETAIN / Three letter code: 08S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XYW
History
Create componentNov 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 3.352CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nn1
OpenEye OEToolkits 1.6.1CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl

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SMILES CANONICAL

CACTVS 3.352CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nn1
OpenEye OEToolkits 1.6.1CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl

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InChI

InChI 1.03InChI=1S/C22H20ClFN4O3S3/c1-12(2)21-26-27-22(33-21)28-34(30,31)15-6-3-13(4-7-15)9-10-25-20(29)19-18(23)16-8-5-14(24)11-17(16)32-19/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28)

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InChIKey

InChI 1.03XDXFUKUYVISSEI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.13-chloro-6-fluoro-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-1-benzothiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2xyw:
Novel Sulfonylthiadiazoles with an Unusual Binding Mode as Partial Dual Peroxisome Proliferator-Activated Receptor (PPAR) gamma-delta Agonists with High Potency and In-vivo Efficacy

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