WDJ

8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

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

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1 entries where WDJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	5

2D diagram of WDJ

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Chemical Component Summary
Name	8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)	8-[2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]ethylsulfanyl]-1,3-dimethyl-7~{H}-purine-2,6-dione
Formula	C₁₃ H₁₉ N₅ O₄ S₂
Molecular Weight	373.451
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3(N(C(c2nc(SCCN1CCS(CC1)(=O)=O)nc2N3C)=O)C)=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](=O)(=O)CC3
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]c(n2)SCCN3CCS(=O)(=O)CC3)C(=O)N(C1=O)C
Canonical SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](=O)(=O)CC3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]c(n2)SCCN3CCS(=O)(=O)CC3)C(=O)N(C1=O)C
InChI	InChI	1.03	InChI=1S/C13H19N5O4S2/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)23-6-3-18-4-7-24(21,22)8-5-18/h3-8H2,1-2H3,(H,14,15)
InChIKey	InChI	1.03	YPZHYYKYMSTZFD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155804229

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.