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Summary Geometry Related PDB entries

AJR

Summary

Name:	2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
Formula:	C20 H28 N6 O3
Formal charge:	0
Formula weight:	400.475 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
OpenEye OEToolkits	2.0.6	2-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(N(CCO)CCO)nc1c(ncn1C(C)C)c2NCc3ccc(cc3)OC
InChI	InChI	1.03	InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKey	InChI	1.03	NQVIIUBWMBHLOZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
SMILES	CACTVS	3.385	COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)OC)N(CCO)CCO
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)OC)N(CCO)CCO

222415

PDB entries from 2024-07-10

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