BioLiP

PDB

BioLiP

PDB CCD ID:

DQY

Number of entries in BioLiP:

Chemical formula:

C5 H12 O2 S

InChI:

InChI=1S/C5H12O2S/c1-8(2)4-3-5(6)7/h8H,3-4H2,1-2H3,(H,6,7)

InChIKey:

BBSYGEAKHYDEGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CS(C)CCC(=O)O
ACDLabs 12.01	O=C(O)CCS(C)C
CACTVS 3.370	C[SH](C)CCC(O)=O

Name:

3-(dimethyl-lambda~4~-sulfanyl)propanoic 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).