BioLiP

PDB

BioLiP

PDB CCD ID:

NUR

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N2 O

InChI:

InChI=1S/C18H15ClN2O/c1-21(18(22)10-13-5-4-7-15(19)9-13)17-12-20-11-14-6-2-3-8-16(14)17/h2-9,11-12H,10H2,1H3

InChIKey:

XFUDGCDECOIROA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl
ACDLabs 12.01	Clc1cccc(c1)CC(=O)N(C)c1cncc2ccccc21
CACTVS 3.385	CN(C(=O)Cc1cccc(Cl)c1)c2cncc3ccccc23

Name:

2-(3-chlorophenyl)-N-(isoquinolin-4-yl)-N-methylacetamide

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).