BioLiP

PDB

BioLiP

PDB CCD ID:

EI9

Number of entries in BioLiP:

Chemical formula:

C21 H16 F N3 O5 S2

InChI:

InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)

InChIKey:

YZXHBGDGBOTODO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4
CACTVS 3.385	F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
ACDLabs 12.01	C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O

Name:

3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride

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).