BioLiP

PDB

BioLiP

PDB CCD ID:

Q0Y

Number of entries in BioLiP:

Chemical formula:

C13 H11 Br Cl N O4 S

InChI:

InChI=1S/C13H11BrClNO4S/c1-20-12-5-2-8(14)6-13(12)21(18,19)16-10-7-9(15)3-4-11(10)17/h2-7,16-17H,1H3

InChIKey:

UQWYDZCIYINORK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br
CACTVS 3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O
ACDLabs 12.01	c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC

Name:

5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide

ChEMBL:

CHEMBL4514537

ZINC:

ZINC000035592599

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).