BioLiP

PDB

BioLiP

PDB CCD ID:

X7Q

Number of entries in BioLiP:

Chemical formula:

C5 H8 O2 S

InChI:

InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)

InChIKey:

BLSMRHBHPHGMSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C=CCSCC(=O)O
CACTVS 3.385	OC(=O)CSCC=C
ACDLabs 12.01	O=C(O)CSCC=C

Name:

(Allylthio)acetic 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).