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Summary Geometry Related PDB entries

807

Summary

Name:	2-chloro-9-(3-(2,2-difluoroethoxy)-5-isopropoxybenzyl)-9H-purin-6-amine
Formula:	C17 H18 Cl F2 N5 O2
Formal charge:	0
Formula weight:	397.807 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	9-[[3-[2,2-bis(fluoranyl)ethoxy]-5-propan-2-yloxy-phenyl]methyl]-2-chloranyl-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H18ClF2N5O2/c1-9(2)27-12-4-10(3-11(5-12)26-7-13(19)20)6-25-8-22-14-15(21)23-17(18)24-16(14)25/h3-5,8-9,13H,6-7H2,1-2H3,(H2,21,23,24)
InChIKey	InChI	1.03	VOYIVHUUVWJRDM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1cc(Cn2cnc3c(N)nc(Cl)nc23)cc(OCC(F)F)c1
SMILES	CACTVS	3.385	CC(C)Oc1cc(Cn2cnc3c(N)nc(Cl)nc23)cc(OCC(F)F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1cc(cc(c1)OCC(F)F)Cn2cnc3c2nc(nc3N)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1cc(cc(c1)OCC(F)F)Cn2cnc3c2nc(nc3N)Cl

226262

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