5RW

2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

Created:	2015-11-18
Last modified:	2016-05-04

Find Related PDB Entry
3 entries where 5RW 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	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	11

2D diagram of 5RW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
Formula	C₁₂ H₁₀ F N₅ O S
Molecular Weight	291.304
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F
Canonical SMILES	CACTVS	3.385	NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F
InChI	InChI	1.03	InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
InChIKey	InChI	1.03	IPIQHVUANDTQPN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135522636, 861229
ChEMBL	CHEMBL3819104

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.