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Summary Geometry Related PDB entries

A1BKI

Summary

Name:	3-{(3R)-3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl}-1,3-oxazolidin-2-one
Formula:	C13 H16 Br N5 O2
Formal charge:	0
Formula weight:	354.202 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-{(3R)-3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl}-1,3-oxazolidin-2-one
OpenEye OEToolkits	3.1.0.0	3-[(3~{R})-3-[(5-bromanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl]-1,3-oxazolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1c[NH]c2ncnc(NC(C)CCN3CCOC3=O)c12
InChI	InChI	1.06	InChI=1S/C13H16BrN5O2/c1-8(2-3-19-4-5-21-13(19)20)18-12-10-9(14)6-15-11(10)16-7-17-12/h6-8H,2-5H2,1H3,(H2,15,16,17,18)/t8-/m1/s1
InChIKey	InChI	1.06	AFIGFQHYOWWULG-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CCN1CCOC1=O)Nc2ncnc3[nH]cc(Br)c23
SMILES	CACTVS	3.385	C[CH](CCN1CCOC1=O)Nc2ncnc3[nH]cc(Br)c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](CCN1CCOC1=O)Nc2c3c(c[nH]c3ncn2)Br
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CCN1CCOC1=O)Nc2c3c(c[nH]c3ncn2)Br

248636

PDB entries from 2026-02-04

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