BioLiP

PDB

BioLiP

PDB CCD ID:

RLH

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl N3 O2

InChI:

InChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)

InChIKey:

MIPAPSMIEZDAGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(CC(=O)Nc2cncc3cc(OCCN4CCCC4)ccc23)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)OCCN4CCCC4
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2cc(OCCN3CCCC3)ccc21

Name:

2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)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).