BioLiP

PDB

BioLiP

PDB CCD ID:

LNI

Number of entries in BioLiP:

Chemical formula:

C5 H11 O3 S

InChI:

InChI=1S/C5H10O3S/c1-9(2,8)4-3-5(6)7/h3-4H2,1-2H3/p+1

InChIKey:

LEKODCUQHSSNES-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[S+](=O)(C)CCC(=O)O
CACTVS 3.385	C[S+](C)(=O)CCC(O)=O

Name:

3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid;
Dimethylsulfoxonium propionate

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).