BioLiP

PDB

BioLiP

PDB CCD ID:

A1AU1

Number of entries in BioLiP:

Chemical formula:

C15 H9 Cl2 F N2 O3 S

InChI:

InChI=1S/C15H9Cl2FN2O3S/c16-8-5-11(17)15(21)14(6-8)24(22,23)20-13-2-1-12(18)10-7-19-4-3-9(10)13/h1-7,20-21H

InChIKey:

WUOPNKAKZGINIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)Cl)F
CACTVS 3.385	Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c3cnccc23
ACDLabs 12.01	Clc1cc(c(O)c(Cl)c1)S(=O)(=O)Nc1ccc(F)c2cnccc21

Name:

3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-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).