BioLiP

PDB

BioLiP

PDB CCD ID:

N9I

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O

InChI:

InChI=1S/C17H19N3O/c1-12-5-7-18-10-14(12)9-17(21)20-16-4-2-3-13-6-8-19-11-15(13)16/h2-5,7,10,19H,6,8-9,11H2,1H3,(H,20,21)

InChIKey:

IICDEQKQIDLVOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1ccncc1CC(=O)Nc1cccc2CCNCc21
OpenEye OEToolkits 2.0.7	Cc1ccncc1CC(=O)Nc2cccc3c2CNCC3
CACTVS 3.385	Cc1ccncc1CC(=O)Nc2cccc3CCNCc23

Name:

2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-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).