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Summary Geometry Related PDB entries

I24

Summary

Name:	2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
Formula:	C22 H28 F2 N6 O2
Formal charge:	0
Formula weight:	446.494 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
OpenEye OEToolkits	1.5.0	2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cccc(F)c1Cn4cnc3c4nc(OCCCC)nc3NCCN2CCOCC2
SMILES_CANONICAL	CACTVS	3.341	CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1
SMILES	CACTVS	3.341	CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4
SMILES	OpenEye OEToolkits	1.5.0	CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4
InChI	InChI	1.03	InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
InChIKey	InChI	1.03	UGZWPZWADDDTRN-UHFFFAOYSA-N

221051

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