BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQF

Number of entries in BioLiP:

Chemical formula:

C5 H7 N O2 S

InChI:

InChI=1S/C5H7NO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-2,4H2/t5-/m0/s1

InChIKey:

CHNZCZASRHSRAC-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CS(=O)(=O)CC1C#N
CACTVS 3.385	O=[S]1(=O)CC[C@H](C1)C#N
ACDLabs 12.01	N#CC1CCS(=O)(=O)C1
CACTVS 3.385	O=[S]1(=O)CC[CH](C1)C#N
OpenEye OEToolkits 2.0.7	C1CS(=O)(=O)C[C@@H]1C#N

Name:

(3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile

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).