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Summary Geometry Related PDB entries

A1A7E

Summary

Name:	(5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
Formula:	C16 H14 Cl N5 O
Formal charge:	0
Formula weight:	327.768 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(6-chloranyl-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	Clc1cc2c(ncnc2[NH]1)NN1C(=O)CCC1c1ccccc1
InChI	InChI	1.06	InChI=1S/C16H14ClN5O/c17-13-8-11-15(20-13)18-9-19-16(11)21-22-12(6-7-14(22)23)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H2,18,19,20,21)/t12-/m0/s1
InChIKey	InChI	1.06	VOCUPGRZVBABFB-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1
SMILES	CACTVS	3.385	Clc1[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4cc([nH]c4ncn3)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4cc([nH]c4ncn3)Cl

257629

PDB entries from 2026-08-05

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