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- ChemComp-BRL: 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]... -

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Basic information

EntryDatabase: PDB chemical components / ID: BRL
NameName: 2,4-thiazolidiinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-(9cl)
Synonyms: BRL49653; ROSIGLITAZONE

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Chemical information

Composition
Formula: C18H19N3O3S / Number of atoms: 44 / Formula weight: 357.427 / Formal charge: 0
Others

2prg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BRL / Model coordinates PDB-ID: 2PRG
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / Nikkaji / PubChem / 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 10.04O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3
CACTVS 3.341CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3ccccn3
OpenEye OEToolkits 1.5.0CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3

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SMILES CANONICAL

CACTVS 3.341CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c3ccccn3
OpenEye OEToolkits 1.5.0CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3ccccn3

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InChI

InChI 1.03InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1

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InChIKey

InChI 1.03YASAKCUCGLMORW-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.5.0(5S)-5-[[4-[2-(methyl-pyridin-2-yl-amino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

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