BioLiP

PDB

BioLiP

PDB CCD ID:

MU7

Number of entries in BioLiP:

Chemical formula:

C20 H19 I N2 O4

InChI:

InChI=1S/C20H19IN2O4/c1-26-16-7-8-17(27-2)18-14(16)11-12(19(24)23-18)9-10-22-20(25)13-5-3-4-6-15(13)21/h3-8,11H,9-10H2,1-2H3,(H,22,25)(H,23,24)

InChIKey:

RJARQBKOBDUFBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(c2c1C=C(C(=O)N2)CCNC(=O)c3ccccc3I)OC
CACTVS 3.385	COc1ccc(OC)c2C=C(CCNC(=O)c3ccccc3I)C(=O)Nc12
ACDLabs 12.01	Ic1ccccc1C(NCCC3=Cc2c(ccc(c2NC3=O)OC)OC)=O

Name:

N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide

ZINC:

ZINC000009428197

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).