BioLiP

PDB

BioLiP

PDB CCD ID:

QF9

Number of entries in BioLiP:

Chemical formula:

C18 H12 Cl N3 O

InChI:

InChI=1S/C18H12ClN3O/c19-15-6-12(5-13(7-15)9-20)8-18(23)22-17-11-21-10-14-3-1-2-4-16(14)17/h1-7,10-11H,8H2,(H,22,23)

InChIKey:

RIBHDGSWGQEONR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N
CACTVS 3.385	Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N

Name:

2-(3-chloro-5-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).