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- ChemComp-P1B: (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine... -

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Basic information

EntryDatabase: PDB chemical components / ID: P1B
NameName: (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-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

2xkw

Type: non-polymer / PDB classification: HETAIN / Three letter code: P1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XKW
History
Create componentJul 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C1NC(=O)SC1Cc3ccc(OCCc2ncc(cc2)CC)cc3
CACTVS 3.352CCc1ccc(CCOc2ccc(C[CH]3SC(=O)NC3=O)cc2)nc1
OpenEye OEToolkits 1.6.1CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3

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SMILES CANONICAL

CACTVS 3.352CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1
OpenEye OEToolkits 1.6.1CCc1ccc(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-/m1/s1

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InChIKey

InChI 1.03HYAFETHFCAUJAY-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.6.1(5R)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

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PDB entries

Showing all 3 items

PDB-2xkw:
LIGAND BINDING DOMAIN OF HUMAN PPAR-GAMMA IN COMPLEX WITH THE AGONIST PIOGLITAZONE

PDB-4a79:
Crystal structure of human monoamine oxidase B (MAO B) in complex with pioglitazone

PDB-7m26:
Human carbonic anhydrase II in complex with pioglitazone

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