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BioLiP

PDB CCD ID: TDZ
Number of entries in BioLiP: 6
Chemical formula: C24 H27 N O5 S
InChI: 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: GXPHKUHSUJUWKP-NTKDMRAZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@@H]4C(=O)NC(=O)S4)C
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C
CACTVS 3.341Cc1c(C)c2O[C](C)(CCc2c(C)c1O)COc3ccc(C[CH]4SC(=O)NC4=O)cc3
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[C@H]4SC(=O)NC4=O)cc3
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;
TROGLITAZONE
DrugBank: DB08607
ZINC: ZINC000000968278
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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