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Summary Geometry Related PDB entries

A1AFX

Summary

Name:	2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
Formula:	C22 H28 N2 O3
Formal charge:	0
Formula weight:	368.469 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
OpenEye OEToolkits	2.0.7	2,5-dimethoxy-~{N},~{N}-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC
InChI	InChI	1.06	InChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3
InChIKey	InChI	1.06	NDHJMNFRHQYXKX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(N(C)C)c(OC)cc1CCNCc2ccccc2OCC#C
SMILES	CACTVS	3.385	COc1cc(N(C)C)c(OC)cc1CCNCc2ccccc2OCC#C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1cc(c(cc1OC)CCNCc2ccccc2OCC#C)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1cc(c(cc1OC)CCNCc2ccccc2OCC#C)OC

246905

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