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Summary Geometry Related PDB entries

EX3

Summary

Name:	2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
Formula:	C27 H30 F N7 O
Formal charge:	0
Formula weight:	487.572 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/t22-,23-/m0/s1
InChIKey	InChI	1.03	RIJUCCOLHSAZPO-GOTSBHOMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6
SMILES	CACTVS	3.385	CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5C[C@@H]6C[C@H]5CN6C)C
SMILES	OpenEye OEToolkits	2.0.7	CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)C

221716

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