BioLiP

PDB

BioLiP

PDB CCD ID:

NKH

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N2 O3

InChI:

InChI=1S/C18H15ClN2O3/c1-23-15-10-14(16(24-2)9-13(15)19)21-18(22)12-7-3-5-11-6-4-8-20-17(11)12/h3-10H,1-2H3,(H,21,22)

InChIKey:

ZOLFBMDMHYBSQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1c(OC)cc(c(OC)c1)NC(=O)c2cccc3cccnc23
OpenEye OEToolkits 1.9.2	COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3
CACTVS 3.385	COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl

Name:

N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE

ChEMBL:

CHEMBL3988922

ZINC:

ZINC000008231765

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).