BioLiP

PDB

BioLiP

PDB CCD ID:

2YO

Number of entries in BioLiP:

Chemical formula:

C16 H20 N6 O

InChI:

InChI=1S/C16H20N6O/c23-15-11-8-13-14(9-12(11)18-10-19-15)21-16(20-13)17-4-7-22-5-2-1-3-6-22/h8-10H,1-7H2,(H2,17,20,21)(H,18,19,23)

InChIKey:

NFLZHTAOFKJMSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O
CACTVS 3.385	O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12
ACDLabs 12.01	O=C4N=CNc2c4cc3nc(NCCN1CCCCC1)nc3c2

Name:

2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

ChEMBL:

CHEMBL3298182

ZINC:

ZINC000098208356

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).