BioLiP

PDB

BioLiP

PDB CCD ID:

KO9

Number of entries in BioLiP:

Chemical formula:

C13 H10 N4 O

InChI:

InChI=1S/C13H10N4O/c14-6-11-4-12(9-16-8-11)17-13(18)5-10-2-1-3-15-7-10/h1-4,7-9H,5H2,(H,17,18)

InChIKey:

NFHVZMZTKNOYHY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cc(cnc1)C#N)Cc1cccnc1
CACTVS 3.385	O=C(Cc1cccnc1)Nc2cncc(c2)C#N
OpenEye OEToolkits 2.0.7	c1cc(cnc1)CC(=O)Nc2cc(cnc2)C#N

Name:

N-(5-cyanopyridin-3-yl)-2-(pyridin-3-yl)acetamide

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).