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Summary Geometry Related PDB entries

A1CN3

Summary

Name:	6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine
Formula:	C16 H19 F2 N3 O
Formal charge:	0
Formula weight:	307.338 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(COc2cc(CCNC)cc(F)c2F)nc(N)c1
InChI	InChI	1.06	InChI=1S/C16H19F2N3O/c1-10-5-12(21-15(19)6-10)9-22-14-8-11(3-4-20-2)7-13(17)16(14)18/h5-8,20H,3-4,9H2,1-2H3,(H2,19,21)
InChIKey	InChI	1.06	ZZDNZFBZKZFPJU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1
SMILES	CACTVS	3.385	CNCCc1cc(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)CCNC
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCNC

248636

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