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Summary Geometry Related PDB entries

A1A7H

Summary

Name:	(5S)-1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
Formula:	C16 H14 Br N5 O
Formal charge:	0
Formula weight:	372.219 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5S)-1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(5-bromanyl-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	Brc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccccc3)c12
InChI	InChI	1.06	InChI=1S/C16H14BrN5O/c17-11-8-18-15-14(11)16(20-9-19-15)21-22-12(6-7-13(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	KGUSFYWHGATVLB-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12
SMILES	CACTVS	3.385	Brc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)Br

251801

PDB entries from 2026-04-08

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