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Summary Geometry Related PDB entries

A1BKL

Summary

Name:	N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-dimethylbutanamide
Formula:	C14 H20 N4 O
Formal charge:	0
Formula weight:	260.335 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)CC(=O)Nc1ncnc2[NH]c(C)c(C)c21
InChI	InChI	1.06	InChI=1S/C14H20N4O/c1-8-9(2)17-12-11(8)13(16-7-15-12)18-10(19)6-14(3,4)5/h7H,6H2,1-5H3,(H2,15,16,17,18,19)
InChIKey	InChI	1.06	XYLAWDVAZFXABK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c2ncnc(NC(=O)CC(C)(C)C)c2c1C
SMILES	CACTVS	3.385	Cc1[nH]c2ncnc(NC(=O)CC(C)(C)C)c2c1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c([nH]c2c1c(ncn2)NC(=O)CC(C)(C)C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c([nH]c2c1c(ncn2)NC(=O)CC(C)(C)C)C

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