BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJ9

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O2 S

InChI:

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

InChIKey:

BESJIYKWTAEMND-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)Cl)N4CCCC4
CACTVS 3.385	Clc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4

Name:

4-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).