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Summary Geometry Related PDB entries

KLD

Summary

Name:	6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C21 H27 F2 N3
Formal charge:	0
Formula weight:	359.456 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(cc(c1)CCc2cc(cc(n2)N)C)CCC3CC(CN3C)F)F
InChI	InChI	1.03	InChI=1S/C21H27F2N3/c1-14-7-19(25-21(24)8-14)5-3-15-9-16(11-17(22)10-15)4-6-20-12-18(23)13-26(20)2/h7-11,18,20H,3-6,12-13H2,1-2H3,(H2,24,25)/t18-,20+/m0/s1
InChIKey	InChI	1.03	ASCMQTSVWSFRKT-AZUAARDMSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C[C@@H](F)C[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2
SMILES	CACTVS	3.385	CN1C[CH](F)C[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3C)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3C)F

221371

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