BioLiP

PDB

BioLiP

PDB CCD ID:

QG3

Number of entries in BioLiP:

Chemical formula:

C17 H12 F2 N2 O

InChI:

InChI=1S/C17H12F2N2O/c18-13-5-11(6-14(19)8-13)7-17(22)21-16-10-20-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,21,22)

InChIKey:

RXQWWUHGRJKJHB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F
CACTVS 3.385	Fc1cc(F)cc(CC(=O)Nc2cncc3ccccc23)c1
ACDLabs 12.01	Fc1cc(cc(F)c1)CC(=O)Nc1cncc2ccccc21

Name:

2-(3,5-difluorophenyl)-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).