BioLiP

PDB

BioLiP

PDB CCD ID:

O6W

Number of entries in BioLiP:

Chemical formula:

C13 H13 F3 N2 O2 S

InChI:

InChI=1S/C13H13F3N2O2S/c14-13(15,16)5-1-7-21(19,20)18-12-3-2-11-9-17-6-4-10(11)8-12/h2-4,6,8-9,18H,1,5,7H2

InChIKey:

MPUJMWAAXOTDHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cnccc2cc1NS(=O)(=O)CCCC(F)(F)F
CACTVS 3.385	FC(F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1

Name:

4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-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).