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- ChemComp-8N6: (5S)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thia... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 8N6
NameName: (5S)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Synonyms: Pioglitazone
Commentmedication*YM

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Chemical information

Composition
Formula: C19H20N2O3S / Number of atoms: 45 / Formula weight: 356.439 / Formal charge: 0
Others

5y2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8N6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y2O
History
Create componentAug 9, 2017
Initial releaseDec 20, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385CCc1ccc(CCOc2ccc(C[CH]3SC(=O)NC3=O)cc2)nc1
OpenEye OEToolkits 2.0.6CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3

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SMILES CANONICAL

CACTVS 3.385CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1
OpenEye OEToolkits 2.0.6CCc1ccc(nc1)CCOc2ccc(cc2)C[C@H]3C(=O)NC(=O)S3

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InChI

InChI 1.03InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m0/s1

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InChIKey

InChI 1.03HYAFETHFCAUJAY-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-5y2o:
Structure of PPARgamma ligand binding domain-pioglitazone complex

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