WDD

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

Created:	2020-10-16
Last modified:	2021-03-10

Find Related PDB Entry
1 entries where WDD is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	5

2D diagram of WDD

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)	1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-7~{H}-purine-2,6-dione
Formula	C₁₃ H₂₀ N₆ O₃
Molecular Weight	308.336
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CCOCC3
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O)C
Canonical SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O)C
InChI	InChI	1.03	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	InChI	1.03	BAASUQZVWLHLKR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	899583

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.