XQG

6-METHYLSULFANYL-9H-PURINE

Created:	2011-03-25
Last modified:	2011-06-04

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1 entries where XQG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	10

2D diagram of XQG

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Chemical Component Summary
Name	6-METHYLSULFANYL-9H-PURINE
Systematic Name (OpenEye OEToolkits)	6-methylsulfanyl-9H-purine
Formula	C₆ H₆ N₄ S
Molecular Weight	166.204
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	CSc1ncnc2[nH]cnc12
SMILES	OpenEye OEToolkits	1.6.1	CSc1c2c([nH]cn2)ncn1
Canonical SMILES	CACTVS	3.352	CSc1ncnc2[nH]cnc12
Canonical SMILES	OpenEye OEToolkits	1.6.1	CSc1c2c([nH]cn2)ncn1
InChI	InChI	1.03	InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChIKey	InChI	1.03	UIJIQXGRFSPYQW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5778
ChEMBL	CHEMBL1178
ChEBI	CHEBI:28279
CCDC/CSD	MMCPUR

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.