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- ChemComp-WLM: 5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: WLM
NameName: 5-chloro-2-methoxy-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]benzamide

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Chemical information

Composition
Formula: C21H23ClN4O4S2 / Number of atoms: 55 / Formula weight: 495.015 / Formal charge: 0
Others

2xyj

Type: non-polymer / PDB classification: HETAIN / Three letter code: WLM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XYJ
History
Create componentNov 18, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C
OpenEye OEToolkits 1.6.1CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3cc(ccc3OC)Cl

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SMILES CANONICAL

CACTVS 3.352COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C
OpenEye OEToolkits 1.6.1CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3cc(ccc3OC)Cl

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InChI

InChI 1.03InChI=1S/C21H23ClN4O4S2/c1-13(2)20-24-25-21(31-20)26-32(28,29)16-7-4-14(5-8-16)10-11-23-19(27)17-12-15(22)6-9-18(17)30-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)(H,25,26)

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InChIKey

InChI 1.03KKIKKQSSRVPOIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.15-chloro-2-methoxy-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]benzamide

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PDB entries

Showing all 1 items

PDB-2xyj:
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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