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Summary Geometry Related PDB entries

LIE

Summary

Name:	2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE
Formula:	C20 H16 F3 N5 O
Formal charge:	0
Formula weight:	399.369 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(1-methylethyl)-9H-purin-8-amine
OpenEye OEToolkits	1.5.0	2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-propan-2-yl-purin-8-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4cccc(F)c4Oc1ncc2nc(n(c2n1)C(C)C)Nc3ccccc3F
SMILES_CANONICAL	CACTVS	3.341	CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13
SMILES	CACTVS	3.341	CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)n1c2c(cnc(n2)Oc3c(cccc3F)F)nc1Nc4ccccc4F
SMILES	OpenEye OEToolkits	1.5.0	CC(C)n1c2c(cnc(n2)Oc3c(cccc3F)F)nc1Nc4ccccc4F
InChI	InChI	1.03	InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
InChIKey	InChI	1.03	OGWSGDLIXOEZJG-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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