English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

GD4

Summary

Name:	(5S)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione
Synonyms:	Troglitazone (isoform)
Formula:	C24 H27 N O5 S
Formal charge:	0
Formula weight:	441.54 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits	2.0.6	(5~{S})-5-[[4-[[(2~{R})-2,5,7,8-tetramethyl-6-oxidanyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(Oc2c(C1)c(C)c(O)c(c2C)C)(COc3ccc(cc3)CC4SC(NC4=O)=O)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+/m0/s1
InChIKey	InChI	1.03	GXPHKUHSUJUWKP-YADARESESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3
SMILES	CACTVS	3.385	Cc1c(C)c2O[C](C)(CCc2c(C)c1O)COc3ccc(C[CH]4SC(=O)NC4=O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@H]4C(=O)NC(=O)S4)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C

219140

PDB entries from 2024-05-01

PDB statistics

PDBj update info

Contact PDBj

numon