RWE

(2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

Created:	2022-12-07
Last modified:	2023-09-13

Find Related PDB Entry
1 entries where RWE 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	58
Chiral Atom Count	1
Bond Count	61
Aromatic Bond Count	21

2D diagram of RWE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula	C₂₃ H₂₈ N₆ O
Molecular Weight	404.508
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(C(C)C)c4n1
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc4ccccc4c3
Canonical SMILES	CACTVS	3.385	CC[C@H](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(C(C)C)c4n1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc4ccccc4c3
InChI	InChI	1.06	InChI=1S/C23H28N6O/c1-4-19(13-30)26-23-27-21(20-22(28-23)29(14-25-20)15(2)3)24-12-16-9-10-17-7-5-6-8-18(17)11-16/h5-11,14-15,19,30H,4,12-13H2,1-3H3,(H2,24,26,27,28)/t19-/m1/s1
InChIKey	InChI	1.06	WKFFSBIHJSFZMR-LJQANCHMSA-N

Related Resource References

Resource Name	Reference
PubChem	168477822

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.