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Summary Geometry Related PDB entries

6R1

Summary

Name:	~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C21 H31 N5 O2
Formal charge:	0
Formula weight:	385.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17-
InChIKey	InChI	1.03	DJVYXMINSBMUHH-QAQDUYKDSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CC(CCO1)c2c[nH]c3ncnc(N[C@@H]4CC[C@H](CC4)N5CCOCC5)c23
SMILES	CACTVS	3.385	C1CC(CCO1)c2c[nH]c3ncnc(N[CH]4CC[CH](CC4)N5CCOCC5)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5
SMILES	OpenEye OEToolkits	2.0.5	c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5

222415

數據於2024-07-10公開中

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