5JQ

2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione

Created:	2015-10-03
Last modified:	2016-05-25

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1 entries where 5JQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	0

2D diagram of 5JQ

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Chemical Component Summary
Name	2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione
Systematic Name (OpenEye OEToolkits)	2-sulfanylidene-7,9-dihydro-3H-purine-6,8-dione
Formula	C₅ H₄ N₄ O₂ S
Molecular Weight	184.176
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2=1NC(NC=1C(NC(N2)=S)=O)=O
SMILES	CACTVS	3.385	O=C1NC2=C(N1)C(=O)NC(=S)N2
SMILES	OpenEye OEToolkits	1.9.2	C12=C(NC(=O)N1)NC(=S)NC2=O
Canonical SMILES	CACTVS	3.385	O=C1NC2=C(N1)C(=O)NC(=S)N2
Canonical SMILES	OpenEye OEToolkits	1.9.2	C12=C(NC(=O)N1)NC(=S)NC2=O
InChI	InChI	1.03	InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey	InChI	1.03	JDAXHCJXSLHZAG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	3034255, 85222
ChEMBL	CHEMBL3818787

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.