BioLiP

PDB

BioLiP

PDB CCD ID:

TJH

Number of entries in BioLiP:

Chemical formula:

C25 H22 Cl N3 O3

InChI:

InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)

InChIKey:

QOYHHKMVCBONOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cccc2C(=O)C(=CC(=O)c12)NCCNc3c4CCCCc4nc5cc(Cl)ccc35
OpenEye OEToolkits 1.9.2	c1cc2c(c(c1)O)C(=O)C=C(C2=O)NCCNc3c4ccc(cc4nc5c3CCCC5)Cl
ACDLabs 12.01	O=C1C=C(C(=O)c2cccc(O)c12)NCCNc3c5c(nc4c3CCCC4)cc(Cl)cc5

Name:

2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}amino)-5-hydroxynaphthalene-1,4-dione

ChEMBL:

CHEMBL3356536

ZINC:

ZINC000213030339

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).