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Summary Geometry Related PDB entries

A1COK

Summary

Name:	6-[(2,3-difluoro-5-{2-[(3S)-3-fluoropiperidin-1-yl]ethyl}phenoxy)methyl]-4-methylpyridin-2-amine
Formula:	C20 H24 F3 N3 O
Formal charge:	0
Formula weight:	379.419 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CCCC(F)C2)cc(F)c1F
InChI	InChI	1.06	InChI=1S/C20H24F3N3O/c1-13-7-16(25-19(24)8-13)12-27-18-10-14(9-17(22)20(18)23)4-6-26-5-2-3-15(21)11-26/h7-10,15H,2-6,11-12H2,1H3,(H2,24,25)/t15-/m0/s1
InChIKey	InChI	1.06	BJWXCSTUZUPYSC-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc(COc2cc(CCN3CCC[C@H](F)C3)cc(F)c2F)c1
SMILES	CACTVS	3.385	Cc1cc(N)nc(COc2cc(CCN3CCC[CH](F)C3)cc(F)c2F)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC[C@@H](C3)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCCC(C3)F

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