BioLiP

PDB

BioLiP

PDB CCD ID:

B8E

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O2 S

InChI:

InChI=1S/C13H13NO2S/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

InChIKey:

IGRGQWSVDTYHID-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(nc(s1)c2ccccc2)CC(=O)OC
CACTVS 3.385	COC(=O)Cc1nc(sc1C)c2ccccc2

Name:

methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate

ZINC:

ZINC000000134784

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).