BioLiP

PDB

BioLiP

PDB CCD ID:

X0H

Number of entries in BioLiP:

Chemical formula:

C12 H11 N O3

InChI:

InChI=1S/C12H11NO3/c1-16-12(15)7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,14)

InChIKey:

KLDVSXHBYSMHNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)CC1=CC(=O)Nc2ccccc12
OpenEye OEToolkits 2.0.7	COC(=O)CC1=CC(=O)Nc2c1cccc2

Name:

methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate

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).