BioLiP

PDB

BioLiP

PDB CCD ID:

RIU

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl N3 O2

InChI:

InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)

InChIKey:

XNJZKRXHKUJCAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OCCN(C)C
OpenEye OEToolkits 2.0.7	CN(C)CCOc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

Name:

2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]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).