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Summary Geometry Related PDB entries

A1DXT

Summary

Name:	(5S)-1-{[2-chloro-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-5-phenylpyrrolidin-2-one
Formula:	C17 H13 Cl F3 N5 O
Formal charge:	0
Formula weight:	395.766 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5S)-1-{[2-chloro-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-5-phenylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[[2-chloranyl-5-(trifluoromethyl)-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	FC(F)(F)c1c[NH]c2nc(Cl)nc(NN3C(=O)CCC3c3ccccc3)c12
InChI	InChI	1.06	InChI=1S/C17H13ClF3N5O/c18-16-23-14-13(10(8-22-14)17(19,20)21)15(24-16)25-26-11(6-7-12(26)27)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H2,22,23,24,25)/t11-/m0/s1
InChIKey	InChI	1.06	BUOJJXPLKPGCJE-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1c[nH]c2nc(Cl)nc(NN3[C@@H](CCC3=O)c4ccccc4)c12
SMILES	CACTVS	3.385	FC(F)(F)c1c[nH]c2nc(Cl)nc(NN3[CH](CCC3=O)c4ccccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4nc(n3)Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4c(c[nH]c4nc(n3)Cl)C(F)(F)F

262513

PDB entries from 2026-11-04

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