BioLiP

PDB

BioLiP

PDB CCD ID:

43V

Number of entries in BioLiP:

Chemical formula:

C25 H20 Cl2 N2 O3 S2

InChI:

InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)

InChIKey:

NUQYLKJMFVEWEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc2nc(c1cc(Cl)ccc1Cl)c(s2)c3ccccc3)Cc4ccc(cc4)S(=O)(=O)CC
OpenEye OEToolkits 1.9.2	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)c3ccccc3)c4cc(ccc4Cl)Cl
CACTVS 3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3ccccc3)c(n2)c4cc(Cl)ccc4Cl)cc1

Name:

N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide

ChEMBL:

CHEMBL3605079

ZINC:

ZINC000263620807

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).