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Summary Geometry Related PDB entries

KNV

Summary

Name:	6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C20 H25 F2 N3
Formal charge:	0
Formula weight:	345.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits	2.0.6	6-[2-[2,3-bis(fluoranyl)-5-[2-[(2~{S})-1-methylazetidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2)CCC3CCN3C
InChI	InChI	1.03	InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1
InChIKey	InChI	1.03	STGWAFUVRUKRNW-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
SMILES	CACTVS	3.385	CN1CC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCN3C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCN3C

218853

건을2024-04-24부터공개중

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