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Summary Geometry Related PDB entries

A1CN2

Summary

Name:	6-({5-[2-(dimethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
Formula:	C17 H21 F2 N3 O
Formal charge:	0
Formula weight:	321.365 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(COc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChI	InChI	1.06	InChI=1S/C17H21F2N3O/c1-11-6-13(21-16(20)7-11)10-23-15-9-12(4-5-22(2)3)8-14(18)17(15)19/h6-9H,4-5,10H2,1-3H3,(H2,20,21)
InChIKey	InChI	1.06	QWNQCAZGJZKYRU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1
SMILES	CACTVS	3.385	CN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN(C)C

248335

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