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Summary Geometry Related PDB entries

IJJ

Summary

Name:	3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
Formula:	C21 H23 N3 O6
Formal charge:	0
Formula weight:	413.424 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H23N3O6/c1-26-15-7-5-13(11-17(15)28-3)9-10-22-20(25)21-23-19(24-30-21)14-6-8-16(27-2)18(12-14)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)
InChIKey	InChI	1.06	GVKZOYXTOVFRQE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
SMILES	CACTVS	3.385	COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC

222415

数据于2024-07-10公开中

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