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Summary Geometry Related PDB entries

A1BKM

Summary

Name:	4-bromo-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pent-4-enamide
Formula:	C13 H15 Br N4 O
Formal charge:	0
Formula weight:	323.188 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-bromo-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pent-4-enamide
OpenEye OEToolkits	3.1.0.0	4-bromanyl-~{N}-(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pent-4-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	BrC(=C)CCC(=O)Nc1ncnc2[NH]c(C)c(C)c21
InChI	InChI	1.06	InChI=1S/C13H15BrN4O/c1-7(14)4-5-10(19)18-13-11-8(2)9(3)17-12(11)15-6-16-13/h6H,1,4-5H2,2-3H3,(H2,15,16,17,18,19)
InChIKey	InChI	1.06	SLNZZAQTYIIJNS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c2ncnc(NC(=O)CCC(Br)=C)c2c1C
SMILES	CACTVS	3.385	Cc1[nH]c2ncnc(NC(=O)CCC(Br)=C)c2c1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c([nH]c2c1c(ncn2)NC(=O)CCC(=C)Br)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c([nH]c2c1c(ncn2)NC(=O)CCC(=C)Br)C

248636

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