BioLiP

PDB

BioLiP

PDB CCD ID:

QTC

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N2 O

InChI:

InChI=1S/C19H17ClN2O/c1-2-13-7-14(9-16(20)8-13)10-19(23)22-18-12-21-11-15-5-3-4-6-17(15)18/h3-9,11-12H,2,10H2,1H3,(H,22,23)

InChIKey:

AJZWQKNTPFPYEK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3
CACTVS 3.385	CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1
ACDLabs 12.01	CCc1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21

Name:

2-(3-chloro-5-ethylphenyl)-N-(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).