BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJN

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl2 N3 O4 S2

InChI:

InChI=1S/C16H15Cl2N3O4S2/c1-9(22)20-15-19-8-13(26-15)27(24,25)21-14(23)16(5-2-6-16)10-3-4-11(17)12(18)7-10/h3-4,7-8H,2,5-6H2,1H3,(H,21,23)(H,19,20,22)

InChIKey:

JCGKTXHAXUYHAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=O)Nc1ncc(s1)S(=O)(=O)NC(=O)C2(CCC2)c3ccc(c(c3)Cl)Cl
ACDLabs 14.52	O=C(C)Nc1ncc(s1)S(=O)(=O)NC(=O)C1(CCC1)c1ccc(Cl)c(Cl)c1
CACTVS 3.385	CC(=O)Nc1sc(cn1)[S](=O)(=O)NC(=O)C2(CCC2)c3ccc(Cl)c(Cl)c3

Name:

N-(2-acetamido-1,3-thiazole-5-sulfonyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide

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).