BioLiP

PDB

BioLiP

PDB CCD ID:

R9E

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl F N2 O2

InChI:

InChI=1S/C18H14ClFN2O2/c1-24-17-8-14-12(7-15(17)20)9-21-10-16(14)22-18(23)6-11-3-2-4-13(19)5-11/h2-5,7-10H,6H2,1H3,(H,22,23)

InChIKey:

KXCZEZCRICVIKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2cc(F)c(cc21)OC
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl

Name:

2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-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).