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Summary Geometry Related PDB entries

RK8

Summary

Name:	4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
Formula:	C20 H20 Br N7 O
Formal charge:	0
Formula weight:	454.323 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H20BrN7O/c1-11(29-19-5-3-4-16(21)26-19)10-28-12(2)24-15-7-6-14(25-20(15)28)13-8-17(22)27-18(23)9-13/h3-9,11H,10H2,1-2H3,(H4,22,23,27)/t11-/m0/s1
InChIKey	InChI	1.03	POSGRZQCKOTBHE-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4cccc(Br)n4
SMILES	CACTVS	3.385	C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4cccc(Br)n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc2ccc(nc2n1C[C@H](C)Oc3cccc(n3)Br)c4cc(nc(c4)N)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc2ccc(nc2n1CC(C)Oc3cccc(n3)Br)c4cc(nc(c4)N)N

221051

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