BioLiP

PDB

BioLiP

PDB CCD ID:

A1ATJ

Number of entries in BioLiP:

Chemical formula:

C18 H11 Cl N2 O2 S

InChI:

InChI=1S/C18H11ClN2O2S/c19-14-4-2-1-3-13(14)15-17-21(9-10-24-17)16(20-15)11-5-7-12(8-6-11)18(22)23/h1-10H,(H,22,23)

InChIKey:

UZPLHTCMPRDETI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1)c2nc(c3sccn23)c4ccccc4Cl
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2c3n(ccs3)c(n2)c4ccc(cc4)C(=O)O)Cl
ACDLabs 12.01	O=C(O)c1ccc(cc1)c1nc(c2sccn21)c1ccccc1Cl

Name:

4-[(4R,7P)-7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic 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).