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Summary Geometry Related PDB entries

A1AJI

Summary

Name:	(2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide
Formula:	C14 H18 N4 O2
Formal charge:	0
Formula weight:	274.318 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide
OpenEye OEToolkits	2.0.7	(2~{R},3~{R})-~{N}-(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyl-oxolane-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1OCCC1C(=O)Nc1ncnc2[NH]c(C)c(C)c21
InChI	InChI	1.06	InChI=1S/C14H18N4O2/c1-7-8(2)17-12-11(7)13(16-6-15-12)18-14(19)10-4-5-20-9(10)3/h6,9-10H,4-5H2,1-3H3,(H2,15,16,17,18,19)/t9-,10-/m0/s1
InChIKey	InChI	1.06	PQZYWGWWDMSQJB-UWVGGRQHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1OCC[C@H]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23
SMILES	CACTVS	3.385	C[CH]1OCC[CH]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H]3CCO[C@@H]3C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c([nH]c2c1c(ncn2)NC(=O)C3CCOC3C)C

221371

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