BioLiP

PDB

BioLiP

PDB CCD ID:

X7K

Number of entries in BioLiP:

Chemical formula:

C4 H5 N O2 S

InChI:

InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7)

InChIKey:

JRRFRAHROZUYJH-UHFFFAOYSA-N

SMILES:

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

Name:

2-(Cyanomethylthio)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).