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Summary Geometry Related PDB entries

IIW

Summary

Name:	6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:	C24 H26 Br N7 O4
Formal charge:	0
Formula weight:	556.412 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H26BrN7O4/c1-35-7-2-27-19-11-22(28-13-16(19)12-26)30-24(34)17-14-32(4-3-31-5-8-36-9-6-31)21-10-18(25)20(15-33)29-23(17)21/h10-11,13-15H,2-9H2,1H3,(H2,27,28,30,34)
InChIKey	InChI	1.06	FNGUXMMZSCMHDU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N
SMILES	CACTVS	3.385	COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCNc1cc(ncc1C#N)NC(=O)c2cn(c3c2nc(c(c3)Br)C=O)CCN4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	COCCNc1cc(ncc1C#N)NC(=O)c2cn(c3c2nc(c(c3)Br)C=O)CCN4CCOCC4

222415

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