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Summary Geometry Related PDB entries

A1A7I

Summary

Name:	(5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
Formula:	C18 H19 N5 O
Formal charge:	0
Formula weight:	321.376 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-phenylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(5-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccccc3)c12
InChI	InChI	1.06	InChI=1S/C18H19N5O/c1-2-12-10-19-17-16(12)18(21-11-20-17)22-23-14(8-9-15(23)24)13-6-4-3-5-7-13/h3-7,10-11,14H,2,8-9H2,1H3,(H2,19,20,21,22)/t14-/m0/s1
InChIKey	InChI	1.06	DOLBQBAKFIZHHP-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12
SMILES	CACTVS	3.385	CCc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1c[nH]c2c1c(ncn2)NN3[C@@H](CCC3=O)c4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1c[nH]c2c1c(ncn2)NN3C(CCC3=O)c4ccccc4

251801

PDB entries from 2026-04-08

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