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Summary Geometry Related PDB entries

KND

Summary

Name:	6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C21 H27 F2 N3 O
Formal charge:	0
Formula weight:	375.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(F)c(cc1CCC2COCCN2C)CCc3cc(cc(n3)N)C)F
InChI	InChI	1.03	InChI=1S/C21H27F2N3O/c1-14-9-17(25-20(24)10-14)5-4-16-11-15(12-19(22)21(16)23)3-6-18-13-27-8-7-26(18)2/h9-12,18H,3-8,13H2,1-2H3,(H2,24,25)/t18-/m0/s1
InChIKey	InChI	1.03	WLROZYRNCCIRPN-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCOC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
SMILES	CACTVS	3.385	CN1CCOC[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]3COCCN3C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3COCCN3C

218853

건을2024-04-24부터공개중

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