BioLiP

PDB

BioLiP

PDB CCD ID:

5HJ

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O2 S

InChI:

InChI=1S/C13H15NO2S/c1-16-11-6-2-9(3-7-11)13-14(10-4-5-10)12(15)8-17-13/h2-3,6-7,10,13H,4-5,8H2,1H3/t13-/m1/s1

InChIKey:

LFCBYPLPSCPFNK-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)[C@@H]2N(C(=O)CS2)C3CC3
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)C2N(C(=O)CS2)C3CC3
CACTVS 3.385	COc1ccc(cc1)[C@H]2SCC(=O)N2C3CC3
CACTVS 3.385	COc1ccc(cc1)[CH]2SCC(=O)N2C3CC3
ACDLabs 12.01	c3(C1N(C(=O)CS1)C2CC2)ccc(cc3)OC

Name:

(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one

ZINC:

ZINC000019926907

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).