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Summary Geometry Related PDB entries

A1EGK

Summary

Name:	2-[[6-[5-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]thiophen-2-yl]naphthalen-2-yl]-methyl-amino]ethanol
Formula:	C31 H37 N2 O4 S
Formal charge:	1
Formula weight:	533.701 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[6-[5-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]thiophen-2-yl]naphthalen-2-yl]-methyl-amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H37N2O4S/c1-32(15-17-34)29-7-6-26-23-28(5-4-27(26)24-29)31-10-9-30(38-31)8-3-25-11-13-33(14-12-25)16-18-36-21-22-37-20-19-35-2/h3-14,23-24,34H,15-22H2,1-2H3/q+1
InChIKey	InChI	1.06	FMEDALDJBDBOTD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOCCOCC[n+]1ccc(/C=C/c2sc(cc2)c3ccc4cc(ccc4c3)N(C)CCO)cc1
SMILES	CACTVS	3.385	COCCOCCOCC[n+]1ccc(C=Cc2sc(cc2)c3ccc4cc(ccc4c3)N(C)CCO)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCO)c1ccc2cc(ccc2c1)c3ccc(s3)/C=C/c4cc[n+](cc4)CCOCCOCCOC
SMILES	OpenEye OEToolkits	2.0.7	CN(CCO)c1ccc2cc(ccc2c1)c3ccc(s3)C=Cc4cc[n+](cc4)CCOCCOCCOC

251801

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