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Summary Geometry Related PDB entries

IKG

Summary

Name:	~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Synonyms:	ACV thioaldehyde
Formula:	C24 H23 N5 O5
Formal charge:	0
Formula weight:	461.47 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H23N5O5/c1-32-19-9-8-17(13-20(19)33-2)21-27-23(34-28-21)22(30)26-18(14-25)12-15-4-6-16(7-5-15)24(31)29-10-3-11-29/h4-9,13,18H,3,10-12H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKey	InChI	1.06	SMNJIXFCHIEXRX-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)c2noc(n2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4)C#N
SMILES	CACTVS	3.385	COc1ccc(cc1OC)c2noc(n2)C(=O)N[CH](Cc3ccc(cc3)C(=O)N4CCC4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)c2nc(on2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4)C#N
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)c2nc(on2)C(=O)NC(Cc3ccc(cc3)C(=O)N4CCC4)C#N

222415

數據於2024-07-10公開中

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