BioLiP

PDB

BioLiP

PDB CCD ID:

GH1

Number of entries in BioLiP:

Chemical formula:

C19 H17 N O5 S

InChI:

InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)/t17-/m0/s1

InChIKey:

YAUMOGALQJYOJQ-KRWDZBQOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ccc(cc1)CC2C(NC(=O)S2)=O)OCC(c3cccc(OC)c3)=O
OpenEye OEToolkits 2.0.6	COc1cccc(c1)C(=O)COc2ccc(cc2)CC3C(=O)NC(=O)S3
CACTVS 3.385	COc1cccc(c1)C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2
CACTVS 3.385	COc1cccc(c1)C(=O)COc2ccc(C[CH]3SC(=O)NC3=O)cc2

Name:

(5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-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).