BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIK

Number of entries in BioLiP:

Chemical formula:

C14 H9 Cl2 N O4 S

InChI:

InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2

InChIKey:

VOFLAIHEELWYGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c(Cl)cc(cc1Cl)C(=O)N2C[S](=O)(=O)c3ccccc23
ACDLabs 12.01	Clc1cc(cc(Cl)c1O)C(=O)N1CS(=O)(=O)c2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)N(CS2(=O)=O)C(=O)c3cc(c(c(c3)Cl)O)Cl

Name:

dotinurad;
3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1H-1lambda~6~,3-benzothiazole-1,1-dione

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).