EKT

2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one

Created:	2018-03-26
Last modified:	2019-03-27

Find Related PDB Entry
1 entries where EKT 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	54
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	12

2D diagram of EKT

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
Systematic Name (OpenEye OEToolkits)	2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
Formula	C₂₀ H₂₅ F₂ N₅ O₂
Molecular Weight	405.442
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1(C)C)C
Canonical SMILES	CACTVS	3.385	CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1(C)C)C
InChI	InChI	1.03	InChI=1S/C20H25F2N5O2/c1-11(2)6-7-27-17-15(26(5)18(29)20(27,3)4)10-23-19(25-17)24-12-8-13(21)16(28)14(22)9-12/h8-11,28H,6-7H2,1-5H3,(H,23,24,25)
InChIKey	InChI	1.03	OBURZOUEBBWMPC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137552734

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.