BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKA

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O2 S

InChI:

InChI=1S/C17H16ClN3O2S/c18-12-7-8-13-16(11-12)24(22,23)20-17(13)19-14-5-1-2-6-15(14)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,19,20)

InChIKey:

LREBZGRACAYBHK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2C(=N[S](=O)(=O)c2c1)Nc3ccccc3N4CCCC4
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)NC2=NS(=O)(=O)c3c2ccc(c3)Cl)N4CCCC4

Name:

6-chloranyl-1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine

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).