EA7

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

Created:	2017-12-17
Last modified:	2018-02-16

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1 entries where EA7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	12

2D diagram of EA7

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Chemical Component Summary
Name	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Systematic Name (OpenEye OEToolkits)	(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7,8-dimethyl-5-prop-2-ynyl-7~{H}-pteridin-6-one
Formula	C₁₇ H₁₅ F₂ N₅ O₂
Molecular Weight	359.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O
SMILES	CACTVS	3.385	C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O
SMILES	OpenEye OEToolkits	2.0.6	CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C
Canonical SMILES	CACTVS	3.385	C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#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)CC#C
InChI	InChI	1.03	InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1
InChIKey	InChI	1.03	IIBALDWMKAODIG-SECBINFHSA-N

Related Resource References

Resource Name	Reference
PubChem	132451815

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.