BioLiP

PDB

BioLiP

PDB CCD ID:

2JE

Number of entries in BioLiP:

Chemical formula:

C6 H9 N3 O S

InChI:

InChI=1S/C6H9N3OS/c7-1-2-11-6(10)5-3-8-4-9-5/h3-4H,1-2,7H2,(H,8,9)

InChIKey:

DDMHSHFYEMTOPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCSC(=O)c1c[nH]cn1
OpenEye OEToolkits 1.9.2	c1c(nc[nH]1)C(=O)SCCN
ACDLabs 12.01	O=C(SCCN)c1ncnc1

Name:

S-(2-aminoethyl) 1H-imidazole-4-carbothioate

ZINC:

ZINC000098208180

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).