BioLiP

PDB

BioLiP

PDB CCD ID:

Q1U

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N2 O2

InChI:

InChI=1S/C18H15ClN2O2/c1-23-15-6-5-13-10-20-11-17(16(13)9-15)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22)

InChIKey:

RPTKBNCKDMLWOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
CACTVS 3.385	COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OC

Name:

2-(3-chlorophenyl)-N-(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).