IW0

~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide

Created:	2023-08-03
Last modified:	2023-12-06

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	16

2D diagram of IW0

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Chemical Component Summary
Name	~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
Formula	C₁₄ H₁₅ Cl N₆ O₂ S
Molecular Weight	366.826
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3ccccc3N[S](C)(=O)=O)cnc12
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NS(=O)(=O)C
Canonical SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3ccccc3N[S](C)(=O)=O)cnc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NS(=O)(=O)C
InChI	InChI	1.06	InChI=1S/C14H15ClN6O2S/c1-16-12-11-13(19-14(15)18-12)21(8-17-11)7-9-5-3-4-6-10(9)20-24(2,22)23/h3-6,8,20H,7H2,1-2H3,(H,16,18,19)
InChIKey	InChI	1.06	OHTLTHBFWIOGEU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169449348

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.