BioLiP

PDB

BioLiP

PDB CCD ID:

R1S

Number of entries in BioLiP:

Chemical formula:

C15 H9 Cl N2 O2 S3

InChI:

InChI=1S/C15H9ClN2O2S3/c16-9-5-6-11-13(7-9)22-15(17-11)18-23(19,20)14-8-21-12-4-2-1-3-10(12)14/h1-8H,(H,17,18)

InChIKey:

VLGMTYRMKMVUHJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1c2ccccc2sc1)Nc3nc4ccc(Cl)cc4s3
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(cs2)S(=O)(=O)Nc3nc4ccc(cc4s3)Cl
CACTVS 3.385	Clc1ccc2nc(N[S](=O)(=O)c3csc4ccccc34)sc2c1

Name:

N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide

ChEMBL:

CHEMBL4592040

ZINC:

ZINC000219975175

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).