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Summary Geometry Related PDB entries

A1PR4

Summary

Name:	(5S)-1-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
Formula:	C11 H12 Cl N5 O
Formal charge:	0
Formula weight:	265.699 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5S)-1-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(2-chloranyl-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	Clc1nc(NN2C(=O)CCC2C)c2cc[NH]c2n1
InChI	InChI	1.06	InChI=1S/C11H12ClN5O/c1-6-2-3-8(18)17(6)16-10-7-4-5-13-9(7)14-11(12)15-10/h4-6H,2-3H2,1H3,(H2,13,14,15,16)/t6-/m0/s1
InChIKey	InChI	1.06	KDXMTSXETJPFOB-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC(=O)N1Nc2nc(Cl)nc3[nH]ccc23
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2nc(Cl)nc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCC(=O)N1Nc2c3cc[nH]c3nc(n2)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(=O)N1Nc2c3cc[nH]c3nc(n2)Cl

262513

PDB entries from 2026-11-04

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