BioLiP

PDB

BioLiP

PDB CCD ID:

IWI

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl N O2 S

InChI:

InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)

InChIKey:

ZBNUTHSDOUCIJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1csc(Cc2cccc(Cl)c2)n1
ACDLabs 12.01	O=C(O)c1csc(Cc2cc(Cl)ccc2)n1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)Cc2nc(cs2)C(=O)O

Name:

2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid

ZINC:

ZINC000036220696

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).