BioLiP

PDB

BioLiP

PDB CCD ID:

QDU

Number of entries in BioLiP:

Chemical formula:

C17 H12 F2 N2 O

InChI:

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

InChIKey:

HVJFVWJFZCGHBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F
ACDLabs 12.01	Fc1cc(CC(=O)Nc2cncc3ccccc32)c(F)cc1

Name:

2-(2,5-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).