BioLiP

PDB

BioLiP

PDB CCD ID:

ZR5

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O4 S2

InChI:

InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

InChIKey:

OWHBVKBNNRYMIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1O)CNc2ccc(cc2)S(=O)(=O)Nc3nc4ccccc4s3
ACDLabs 12.01	COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
CACTVS 3.385	COc1cccc(CNc2ccc(cc2)[S](=O)(=O)Nc3sc4ccccc4n3)c1O

Name:

N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide

ChEMBL:

CHEMBL3113165

DrugBank:

DB18307

ZINC:

ZINC000103266485

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).