BioLiP

PDB

BioLiP

PDB CCD ID:

CQD

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N3 O3

InChI:

InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2

InChIKey:

BMKPVDQDJQWBPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2
OpenEye OEToolkits 1.7.6	c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3
CACTVS 3.370	ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O

Name:

6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione

ChEMBL:

CHEMBL337173

DrugBank:

DB17038

ZINC:

ZINC000100002044

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).