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Summary Geometry Related PDB entries

A1A7G

Summary

Name:	(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
Formula:	C13 H17 N5 O
Formal charge:	0
Formula weight:	259.307 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(5-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCc1c[NH]c2ncnc(NN3C(=O)CCC3C)c12
InChI	InChI	1.06	InChI=1S/C13H17N5O/c1-3-9-6-14-12-11(9)13(16-7-15-12)17-18-8(2)4-5-10(18)19/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)/t8-/m0/s1
InChIKey	InChI	1.06	ALFSPPGQLQQEOC-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c[nH]c2ncnc(NN3[C@@H](C)CCC3=O)c12
SMILES	CACTVS	3.385	CCc1c[nH]c2ncnc(NN3[CH](C)CCC3=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1c[nH]c2c1c(ncn2)NN3[C@H](CCC3=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1c[nH]c2c1c(ncn2)NN3C(CCC3=O)C

258735

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