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Summary Geometry Related PDB entries

A1BCJ

Summary

Name:	1-({5-[(1R)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
Formula:	C16 H14 Br N3 O2
Formal charge:	0
Formula weight:	360.205 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-({5-[(1R)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
OpenEye OEToolkits	3.1.0.0	1-[[5-[(1~{S})-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc(cc1)C(C)c1nc(CN2C=CC=CC2=O)no1
InChI	InChI	1.06	InChI=1S/C16H14BrN3O2/c1-11(12-5-7-13(17)8-6-12)16-18-14(19-22-16)10-20-9-3-2-4-15(20)21/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKey	InChI	1.06	ZJPFAOUKTOHHJM-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O)n2
SMILES	CACTVS	3.385	C[CH](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O)n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O

250835

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