BioLiP

PDB

BioLiP

PDB CCD ID:

DF5

Number of entries in BioLiP:

Chemical formula:

C17 H15 N2 O4 S

InChI:

InChI=1S/C17H15N2O4S/c1-23-14-6-9-16-13(11-14)3-2-10-19(16)17(20)12-4-7-15(8-5-12)24(18,21)22/h2-11H,1H3,(H2,18,21,22)/q+1

InChIKey:

DUMRKZDLHIONQC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COc1ccc2c(c1)ccc[n+]2C(=O)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.385	COc1ccc2c(ccc[n+]2C(=O)c3ccc(cc3)[S](N)(=O)=O)c1
ACDLabs 12.01	O=S(=O)(N)c1ccc(cc1)C(=O)[n+]2cccc3c2ccc(c3)OC

Name:

6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium

ZINC:

ZINC000263620376

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).