BioLiP

PDB

BioLiP

PDB CCD ID:

J04

Number of entries in BioLiP:

Chemical formula:

C20 H23 N2 O7 S

InChI:

InChI=1S/C20H23N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24)/q+1

InChIKey:

PYOXNDQOQYGSNQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)OC)OS(=O)(=O)N
CACTVS 3.385	COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=O)=O
ACDLabs 12.01	COc1c(OC)c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N)(=O)=O

Name:

7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium

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).