BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKB

Number of entries in BioLiP:

Chemical formula:

C17 H15 F2 N3 O2 S

InChI:

InChI=1S/C17H15F2N3O2S/c18-11-5-4-8-14-15(11)17(21-25(14,23)24)20-13-7-3-6-12(19)16(13)22-9-1-2-10-22/h3-8H,1-2,9-10H2,(H,20,21)

InChIKey:

LYMAJMWDQYKXRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(NC2=N[S](=O)(=O)c3cccc(F)c23)c1N4CCCC4
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)F)N2CCCC2)NC3=NS(=O)(=O)c4c3c(ccc4)F

Name:

4-fluoranyl-~{N}-(3-fluoranyl-2-pyrrolidin-1-yl-phenyl)-1,1-bis(oxidanylidene)-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).