BioLiP

PDB

BioLiP

PDB CCD ID:

S34

Number of entries in BioLiP:

Chemical formula:

C9 H9 N3 O

InChI:

InChI=1S/C9H9N3O/c10-4-1-9(13)12-7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2,(H,12,13)

InChIKey:

ACPRFCGKSGKRCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cnccc1CNC(=O)CC#N
CACTVS 3.385	O=C(CC#N)NCc1ccncc1

Name:

2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide

ZINC:

ZINC000000372245

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).