BioLiP

PDB

BioLiP

PDB CCD ID:

XGT

Number of entries in BioLiP:

Chemical formula:

C17 H13 N O2 S

InChI:

InChI=1S/C17H13NO2S/c1-11-6-8-12(9-7-11)16-18-15(10-21-16)13-4-2-3-5-14(13)17(19)20/h2-10H,1H3,(H,19,20)

InChIKey:

PFTDCOAFFPGHPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1ccccc1c1csc(n1)c1ccc(C)cc1
CACTVS 3.385	Cc1ccc(cc1)c2scc(n2)c3ccccc3C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)c2nc(cs2)c3ccccc3C(=O)O

Name:

(2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-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).