E1D

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one

Created:	2017-11-22
Last modified:	2017-12-06

Find Related PDB Entry
1 entries where E1D 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	39
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	12

2D diagram of E1D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
Systematic Name (OpenEye OEToolkits)	(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,8-trimethyl-7~{H}-pteridin-6-one
Formula	C₁₅ H₁₅ F₂ N₅ O₂
Molecular Weight	335.309
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c13N(C(=O)C(C)N(c1nc(Nc2cc(c(c(F)c2)O)F)nc3)C)C
SMILES	CACTVS	3.385	C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
SMILES	OpenEye OEToolkits	2.0.6	CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C
Canonical SMILES	CACTVS	3.385	C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C
InChI	InChI	1.03	InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m1/s1
InChIKey	InChI	1.03	GSJOYFAUMSHIJL-SSDOTTSWSA-N

Related Resource References

Resource Name	Reference
PubChem	131839666

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.