BioLiP

PDB

BioLiP

PDB CCD ID:

I5S

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl N3 O3 S

InChI:

InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2

InChIKey:

AUHWQSZMVMMRLM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
OpenEye OEToolkits 1.5.0	c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl
ACDLabs 10.04	Clc1ccc(cc1)COCCNCCNS(=O)(=O)c2cccc3c2ccnc3

Name:

ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE

ChEMBL:

CHEMBL227381

DrugBank:

DB07947

ZINC:

ZINC000003986659

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).