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- ChemComp-TDZ: (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHR... -

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Basic information

EntryDatabase: PDB chemical components / ID: TDZ
NameName: (5R)-5-(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]methoxy}benzyl)-1,3-thiazolidine-2,4-dione
Synonyms: TROGLITAZONE

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Chemical information

Composition
Formula: C24H27NO5S / Number of atoms: 58 / Formula weight: 441.54 / Formal charge: 0
Others

2qm9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QM9
History
Create componentJul 20, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 10.04O=C1NC(=O)SC1Cc4ccc(OCC3(Oc2c(c(c(O)c(c2CC3)C)C)C)C)cc4
CACTVS 3.341Cc1c(C)c2O[C](C)(CCc2c(C)c1O)COc3ccc(C[CH]4SC(=O)NC4=O)cc3
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C

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SMILES CANONICAL

CACTVS 3.341Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)COc3ccc(C[C@H]4SC(=O)NC4=O)cc3
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@@H]4C(=O)NC(=O)S4)C

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InChI

InChI 1.03InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1

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InChIKey

InChI 1.03GXPHKUHSUJUWKP-NTKDMRAZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R)-5-(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]methoxy}benzyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.5.0(5R)-5-[[4-[[(2R)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

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PDB entries

Showing all 4 items

PDB-2qm9:
Troglitazone Bound to Fatty Acid Binding Protein 4

PDB-2vn0:
CYP2C8DH COMPLEXED WITH TROGLITAZONE

PDB-6hn8:
Structure of BM3 heme domain in complex with troglitazone

PDB-7m23:
Human carbonic anhydrase II in complex with troglitazone

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