BioLiP

PDB

BioLiP

PDB CCD ID:

WDD

Number of entries in BioLiP:

Chemical formula:

C13 H20 N6 O3

InChI:

InChI=1S/C13H20N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3,(H2,14,15,16)

InChIKey:

BAASUQZVWLHLKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O
OpenEye OEToolkits 2.0.7	CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O)C
ACDLabs 12.01	C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CCOCC3

Name:

1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione

ZINC:

ZINC000019815306

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).