BioLiP

PDB

BioLiP

PDB CCD ID:

QL3

Number of entries in BioLiP:

Chemical formula:

C25 H21 Cl N4 O2

InChI:

InChI=1S/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31)

InChIKey:

LTNIKFLJOUNFAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C)Nc1ccc(cn1)N(Cc1cccc(Cl)c1)C(=O)Cc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4
CACTVS 3.385	CC(=O)Nc1ccc(cn1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34

Name:

N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(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).