BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZP

Number of entries in BioLiP:

Chemical formula:

C12 H14 F N3 O2 S

InChI:

InChI=1S/C12H14FN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3

InChIKey:

BHTDVQOGSRZECO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(F)c1
CACTVS 3.385	Cn1nc(C)c(N[S](=O)(=O)c2cccc(F)c2)c1C
OpenEye OEToolkits 3.1.0.0	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2cccc(c2)F

Name:

3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide

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).