BioLiP

PDB

BioLiP

PDB CCD ID:

TE7

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O2

InChI:

InChI=1S/C19H20N4O2/c1-22(2)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(25-3)4-7-16(13)23(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3

InChIKey:

NJTQMNXHSDDMHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CN(C)CCNc1ccc2c3c1C(=O)c4cc(ccc4-n3cn2)OC
ACDLabs 12.01	O=C2c1c(ccc(OC)c1)n3c4c2c(NCCN(C)C)ccc4nc3
CACTVS 3.370	COc1ccc2n3cnc4ccc(NCCN(C)C)c(C(=O)c2c1)c34

Name:

5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[4,5,1-de]acridin-6-one

ChEMBL:

CHEMBL125750

ZINC:

ZINC000100901356

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).