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Summary Geometry Related PDB entries

TDZ

Summary

Name:	(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
Formula:	C24 H27 N O5 S
Formal charge:	0
Formula weight:	441.54 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1NC(=O)SC1Cc4ccc(OCC3(Oc2c(c(c(O)c(c2CC3)C)C)C)C)cc4
SMILES_CANONICAL	CACTVS	3.341	Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)COc3ccc(C[C@H]4SC(=O)NC4=O)cc3
SMILES	CACTVS	3.341	Cc1c(C)c2O[C](C)(CCc2c(C)c1O)COc3ccc(C[CH]4SC(=O)NC4=O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@@H]4C(=O)NC(=O)S4)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	GXPHKUHSUJUWKP-NTKDMRAZSA-N

221051

PDB entries from 2024-06-12

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