BioLiP

PDB

BioLiP

PDB CCD ID:

6TX

Number of entries in BioLiP:

Chemical formula:

C14 H20 N3 O2 S

InChI:

InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3/p+1

InChIKey:

KYMSHJLROPBLLU-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 2.0.5	CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2

Name:

2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium

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).