BioLiP

PDB

BioLiP

PDB CCD ID:

21S

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl2 N5 O3 S2

InChI:

InChI=1S/C15H19Cl2N5O3S2/c1-2-27(24,25)21-9-3-5-22(6-4-9)12(23)8-18-13-10(16)7-11(17)14-15(13)20-26-19-14/h7,9,18,21H,2-6,8H2,1H3

InChIKey:

YIZDVHQIBSLIHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(NC3CCN(C(=O)CNc1c(Cl)cc(Cl)c2nsnc12)CC3)CC
CACTVS 3.385	CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2c(Cl)cc(Cl)c3nsnc23
OpenEye OEToolkits 1.7.6	CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2c(cc(c3c2nsn3)Cl)Cl

Name:

N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide

ZINC:

ZINC000095921264

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).