BioLiP

PDB

BioLiP

PDB CCD ID:

R9O

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl N O3 S

InChI:

InChI=1S/C11H8ClNO3S/c12-7-3-1-2-4-9(7)16-5-10-13-8(6-17-10)11(14)15/h1-4,6H,5H2,(H,14,15)

InChIKey:

BQYZYDJLVVVRCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1csc(COc2ccccc2Cl)n1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCc2nc(cs2)C(=O)O)Cl
CACTVS 3.385	OC(=O)c1csc(COc2ccccc2Cl)n1

Name:

2-[(2-chlorophenoxy)methyl]-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).