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Summary Geometry Related PDB entries

A57

Summary

Name:	1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
Formula:	C17 H26 N3
Formal charge:	1
Formula weight:	272.408 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
OpenEye OEToolkits	2.0.6	1-[2-(1~{H}-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C
InChI	InChI	1.03	InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1
InChIKey	InChI	1.03	ZQQVIOCQWYORSR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2
SMILES	CACTVS	3.385	CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc([n+](c(c1)C(C)C)CCc2cnc[nH]2)C(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc([n+](c(c1)C(C)C)CCc2cnc[nH]2)C(C)C

222415

數據於2024-07-10公開中

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