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Summary Geometry Related PDB entries

EP5

Summary

Name:	2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium
Formula:	C23 H26 N5 O2
Formal charge:	1
Formula weight:	404.485 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2/p+1
InChIKey	InChI	1.03	SOHCKWZVTCTQBG-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12
SMILES	CACTVS	3.385	[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+]
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+]

222624

数据于2024-07-17公开中

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