BioLiP

PDB

BioLiP

PDB CCD ID:

TH4

Number of entries in BioLiP:

Chemical formula:

C10 H9 Cl N4 S

InChI:

InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

InChIKey:

HOKKPVIRMVDYPB-UVTDQMKNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ncc1CN2CCSC2=NC#N)Cl
ACDLabs 10.04	Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
OpenEye OEToolkits 1.5.0	c1cc(ncc1CN\2CCS/C2=N\C#N)Cl
CACTVS 3.341	Clc1ccc(CN2CCSC2=NC#N)cn1

Name:

{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide

ChEMBL:

CHEMBL451432

DrugBank:

DB08620

ZINC:

ZINC000013828082

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).