BioLiP

PDB

BioLiP

PDB CCD ID:

NO0

Number of entries in BioLiP:

Chemical formula:

C19 H14 N2 O

InChI:

InChI=1S/C19H14N2O/c1-2-14-6-5-7-15(10-14)11-19(22)21-18-13-20-12-16-8-3-4-9-17(16)18/h1,3-10,12-13H,11H2,(H,21,22)

InChIKey:

CLLYBOMGFSNDSO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	C#Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3
CACTVS 3.385	O=C(Cc1cccc(c1)C#C)Nc2cncc3ccccc23

Name:

2-(3-ethynylphenyl)-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).