BioLiP

PDB

BioLiP

PDB CCD ID:

R67

Number of entries in BioLiP:

Chemical formula:

C4 H6 O5 S

InChI:

InChI=1S/C4H6O5S/c1-10(8,9)2-3(5)4(6)7/h2H2,1H3,(H,6,7)

InChIKey:

KHOMRFGIBYBMCN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CS(CC(=O)C(O)=O)(=O)=O
CACTVS 3.385	C[S](=O)(=O)CC(=O)C(O)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CC(=O)C(=O)O

Name:

3-(methylsulfonyl)-2-oxopropanoic acid

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).