BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXI

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O2

InChI:

InChI=1S/C13H14N2O2/c1-8-4-3-5-10-11(17-7-12(14)16)6-9(2)15-13(8)10/h3-6H,7H2,1-2H3,(H2,14,16)

InChIKey:

DHSQEZOXPZSKGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NC(=O)COc1cc(C)nc2c(C)cccc12
OpenEye OEToolkits 3.1.0.0	Cc1cccc2c1nc(cc2OCC(=O)N)C
CACTVS 3.385	Cc1cc(OCC(N)=O)c2cccc(C)c2n1

Name:

2-[(2,8-dimethylquinolin-4-yl)oxy]acetamide

ChEMBL:

CHEMBL5607116

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).