BioLiP

PDB

BioLiP

PDB CCD ID:

LO4

Number of entries in BioLiP:

Chemical formula:

C18 H23 N O3 S

InChI:

InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,23H,2-4,9-12H2,1H3,(H,19,20,21)

InChIKey:

VYHNBSGGAFFFLO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCCCC1)COc2ccc(cc2)CC3=SC(=O)NC3=O
ACDLabs 12.01	c2(OCC1(C)CCCCC1)ccc(cc2)CC=3C(NC(=O)S=3)=O
CACTVS 3.385	CC1(CCCCC1)COc2ccc(CC3=[SH]C(=O)NC3=O)cc2

Name:

Ciglitazone;
5-({4-[(1-methylcyclohexyl)methoxy]phenyl}methyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).