BioLiP

PDB

BioLiP

PDB CCD ID:

QMI

Number of entries in BioLiP:

Chemical formula:

C12 H12 Br Cl2 N3 O2 S

InChI:

InChI=1S/C12H12BrCl2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(14)4-8(13)5-10(12)15/h4-5,17H,1-3H3

InChIKey:

SXCJBRNVTQTKSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1C
OpenEye OEToolkits 1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)Br)Cl
ACDLabs 12.01	Clc1cc(Br)cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C

Name:

4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE

ChEMBL:

CHEMBL1951264

ZINC:

ZINC000021857602

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).