BioLiP

PDB

BioLiP

PDB CCD ID:

Q0S

Number of entries in BioLiP:

Chemical formula:

C13 H11 Br F5 N O5 S3

InChI:

InChI=1S/C13H11BrF5NO5S3/c1-26(22,23)10-5-9(6-11(7-10)28(15,16,17,18)19)20-27(24,25)13-4-8(14)2-3-12(13)21/h2-7,20-21H,1H3

InChIKey:

GXKWWSXTDOWSFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1cc(cc(c1)S(F)(F)(F)(F)F)NS(=O)(=O)c2cc(ccc2O)Br
ACDLabs 12.01	c1(cc(ccc1O)Br)S(Nc2cc(S(F)(F)(F)(F)F)cc(c2)S(C)(=O)=O)(=O)=O
CACTVS 3.385	C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br)ccc2O)cc(c1)[S](F)(F)(F)(F)F

Name:

5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide

ChEMBL:

CHEMBL4475470

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).