RNF

(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

Created:	2022-12-05
Last modified:	2023-09-13

Find Related PDB Entry
1 entries where RNF 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	62
Chiral Atom Count	1
Bond Count	65
Aromatic Bond Count	22

2D diagram of RNF

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula	C₂₅ H₃₀ N₆ O
Molecular Weight	430.545
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccc3)c4ncn(C(C)C)c4n1
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccc4
Canonical SMILES	CACTVS	3.385	CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccc3)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)NCc3ccc(cc3)c4ccccc4
InChI	InChI	1.06	InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
InChIKey	InChI	1.06	BRJSFOFBYVFKCP-OAQYLSRUSA-N

Related Resource References

Resource Name	Reference
PubChem	10137573
ChEMBL	CHEMBL461557

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.