BioLiP

PDB

BioLiP

PDB CCD ID:

JFX

Number of entries in BioLiP:

Chemical formula:

C12 H16 F N3 O2 S

InChI:

InChI=1S/C12H16FN3O2S/c1-9-11-8-10(4-5-12(11)15-14-9)16-19(17,18)7-3-2-6-13/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,15)

InChIKey:

AHVAAGWAEHSRBU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1n[nH]c2ccc(N[S](=O)(=O)CCCCF)cc12
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2[nH]n1)NS(=O)(=O)CCCCF
ACDLabs 12.01	Cc2c1c(ccc(c1)NS(CCCCF)(=O)=O)nn2

Name:

4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide

ChEMBL:

CHEMBL5181555

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).