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BioLiP Library

PDB CCD ID: WDD
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O)C
ACDLabs 12.01C(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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