BioLiP

PDB

BioLiP

PDB CCD ID:

5U9

Number of entries in BioLiP:

Chemical formula:

C9 H12 N3 O2 S

InChI:

InChI=1S/C9H11N3O2S/c1-5(13)7-4-15-9(11-7)12-8(14)6-2-10-3-6/h4,6,10H,2-3H2,1H3,(H,11,12,14)/p+1

InChIKey:

HHOKILYJEJQQMO-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1csc(NC(=O)C2C[NH2+]C2)n1
OpenEye OEToolkits 2.0.4	CC(=O)c1csc(n1)NC(=O)C2C[NH2+]C2

Name:

~{N}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide

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).