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- ChemComp-3T0: (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thia... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3T0
NameName: (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione

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Chemical information

Composition
Formula: C19H16BrNO3S / Number of atoms: 41 / Formula weight: 418.304 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3T0 / Ideal coordinates details: Corina
History
Create componentAug 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01O=C1S/C(C(=O)N1Cc2ccc(cc2)C)=C\c3cc(Br)ccc3OC
CACTVS 3.370COc1ccc(Br)cc1C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CN2C(=O)C(=Cc3cc(ccc3OC)Br)SC2=O

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SMILES CANONICAL

CACTVS 3.370COc1ccc(Br)cc1\C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CN2C(=O)/C(=C/c3cc(ccc3OC)Br)/SC2=O

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InChI

InChI 1.03InChI=1S/C19H16BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-10H,11H2,1-2H3/b17-10-

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InChIKey

InChI 1.03AMLZLORVKZAHOH-YVLHZVERSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.7.2(5Z)-5-[(5-bromanyl-2-methoxy-phenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

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PDB entries

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PDB-3t03:
Crystal structure of PPAR gamma ligand binding domain in complex with a novel partial agonist GQ-16

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