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Summary Geometry Related PDB entries

E3H

Summary

Name:	~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
Formula:	C27 H26 N2 O6
Formal charge:	0
Formula weight:	474.505 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
InChIKey	InChI	1.03	HJDBFGUURXLNGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
SMILES	CACTVS	3.385	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C
SMILES	OpenEye OEToolkits	2.0.6	CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C

222624

数据于2024-07-17公开中

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