BioLiP

PDB

BioLiP

PDB CCD ID:

QH6

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl F N2 O

InChI:

InChI=1S/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)

InChIKey:

FVAXWBDMZWOKGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F
ACDLabs 12.01	Fc1ccc(cc1Cl)CC(=O)Nc1cncc2ccccc21

Name:

2-(3-chloro-4-fluorophenyl)-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).