BioLiP

PDB

BioLiP

PDB CCD ID:

VZ3

Number of entries in BioLiP:

Chemical formula:

C8 H10 Br N O3 S

InChI:

InChI=1S/C8H10BrNO3S/c1-10-14(11,12)6-3-4-8(13-2)7(9)5-6/h3-5,10H,1-2H3

InChIKey:

UCLZQLJVIIOZHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNS(=O)(=O)c1ccc(c(c1)Br)OC
ACDLabs 12.01	COc1ccc(cc1Br)S(=O)(=O)NC
CACTVS 3.385	CN[S](=O)(=O)c1ccc(OC)c(Br)c1

Name:

3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide

ZINC:

ZINC000019828975

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).