BioLiP

PDB

BioLiP

PDB CCD ID:

JOJ

Number of entries in BioLiP:

Chemical formula:

C5 H5 Cl2 N3 S

InChI:

InChI=1S/C5H5Cl2N3S/c6-4-5(7)10(2-9-4)1-3(8)11/h2H,1H2,(H2,8,11)

InChIKey:

LDYDMLUTTJALOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1nc(c(n1CC(=S)N)Cl)Cl
ACDLabs 12.01	c1(n(CC(N)=S)cnc1Cl)Cl
CACTVS 3.385	NC(=S)Cn1cnc(Cl)c1Cl

Name:

2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide

ZINC:

ZINC000002159647

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).