BioLiP

PDB

BioLiP

PDB CCD ID:

IQH

Number of entries in BioLiP:

Chemical formula:

C12 H10 Cl N O2 S

InChI:

InChI=1S/C12H10ClNO2S/c13-9-3-1-2-8(6-9)4-5-11-14-10(7-17-11)12(15)16/h1-3,6-7H,4-5H2,(H,15,16)

InChIKey:

FCEBUXIZVIKBLQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1csc(CCc2cc(Cl)ccc2)n1
CACTVS 3.385	OC(=O)c1csc(CCc2cccc(Cl)c2)n1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CCc2nc(cs2)C(=O)O

Name:

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

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).