BioLiP

PDB

BioLiP

PDB CCD ID:

5PE

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O3 S

InChI:

InChI=1S/C16H16N2O3S/c1-21-14-8-11(5-6-13(14)19)16-18(15(20)10-22-16)9-12-4-2-3-7-17-12/h2-8,16,19H,9-10H2,1H3/t16-/m1/s1

InChIKey:

HHJAKBZAUFYRBJ-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2N(Cc1ncccc1)C(SC2)c3ccc(O)c(OC)c3
CACTVS 3.385	COc1cc(ccc1O)[C@H]2SCC(=O)N2Cc3ccccn3
OpenEye OEToolkits 1.7.6	COc1cc(ccc1O)C2N(C(=O)CS2)Cc3ccccn3
OpenEye OEToolkits 1.7.6	COc1cc(ccc1O)[C@@H]2N(C(=O)CS2)Cc3ccccn3
CACTVS 3.385	COc1cc(ccc1O)[CH]2SCC(=O)N2Cc3ccccn3

Name:

(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one

ZINC:

ZINC000263620510

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).