BioLiP

PDB

BioLiP

PDB CCD ID:

QFU

Number of entries in BioLiP:

Chemical formula:

C18 H13 N3 O

InChI:

InChI=1S/C18H13N3O/c19-10-14-5-3-4-13(8-14)9-18(22)21-17-12-20-11-15-6-1-2-7-16(15)17/h1-8,11-12H,9H2,(H,21,22)

InChIKey:

BVFDAXUESDGGQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21
CACTVS 3.385	O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N

Name:

2-(3-cyanophenyl)-N-(isoquinolin-4-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).