BioLiP

PDB

BioLiP

PDB CCD ID:

V4X

Number of entries in BioLiP:

Chemical formula:

C7 H10 N2 O S

InChI:

InChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2

InChIKey:

ZRIDVVUGSOESLV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	O=C(CC#N)N1CCSCC1
OpenEye OEToolkits 2.0.7	C1CSCCN1C(=O)CC#N

Name:

3-oxo-3-(thiomorpholin-4-yl)propanenitrile

ZINC:

ZINC000000090920

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).