BioLiP

PDB

BioLiP

PDB CCD ID:

S95

Number of entries in BioLiP:

Chemical formula:

C9 H7 N O3 S

InChI:

InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)

InChIKey:

YFMJTLUPSMCTOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cnccc2c(c1)S(=O)(=O)O
CACTVS 3.385	O[S](=O)(=O)c1cccc2cnccc12

Name:

isoquinoline-5-sulfonic acid

ZINC:

ZINC000001681255

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).