BioLiP

PDB

BioLiP

PDB CCD ID:

CKR

Number of entries in BioLiP:

Chemical formula:

C15 H19 N7 O2

InChI:

InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)

InChIKey:

JUHXOBNFTFUPKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2NC(=Nc1cc3nc(nc3cc12)NCCN4CCOCC4)N
OpenEye OEToolkits 1.5.0	c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=O)N
CACTVS 3.341	NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C(=O)N1

Name:

6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin

ChEMBL:

CHEMBL1231806

DrugBank:

DB07564

ZINC:

ZINC000039054426

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).