BioLiP

PDB

BioLiP

PDB CCD ID:

4JS

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O

InChI:

InChI=1S/C12H12N2O/c1-2-12(15)14-10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3,(H,14,15)

InChIKey:

MISHSHICMVHYDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c2ccccc2cc(c1)NC(CC)=O
CACTVS 3.385	CCC(=O)Nc1cnc2ccccc2c1
OpenEye OEToolkits 1.9.2	CCC(=O)Nc1cc2ccccc2nc1

Name:

N-(quinolin-3-yl)propanamide;
N-(quinolin-3-yl)prop-2-enamide, bound form

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).