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Summary Geometry Related PDB entries

A1CN5

Summary

Name:	6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
Formula:	C18 H21 F2 N3 O
Formal charge:	0
Formula weight:	333.376 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	3.1.0.0	6-[[5-[2-(azetidin-1-yl)ethyl]-2,3-bis(fluoranyl)phenoxy]methyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CCC2)cc(F)c1F
InChI	InChI	1.06	InChI=1S/C18H21F2N3O/c1-12-7-14(22-17(21)8-12)11-24-16-10-13(9-15(19)18(16)20)3-6-23-4-2-5-23/h7-10H,2-6,11H2,1H3,(H2,21,22)
InChIKey	InChI	1.06	KHLLKNKFIJEKJT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc(COc2cc(CCN3CCC3)cc(F)c2F)c1
SMILES	CACTVS	3.385	Cc1cc(N)nc(COc2cc(CCN3CCC3)cc(F)c2F)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC3

248636

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