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Summary Geometry Related PDB entries

W82

Summary

Name:	6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
Formula:	C22 H24 F N3
Formal charge:	0
Formula weight:	349.444 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	2.0.6	6-[2-[3-fluoranyl-5-[3-(methylaminomethyl)phenyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3cc(ccc3)CNC)N
InChI	InChI	1.03	InChI=1S/C22H24FN3/c1-15-8-21(26-22(24)9-15)7-6-16-10-19(13-20(23)12-16)18-5-3-4-17(11-18)14-25-2/h3-5,8-13,25H,6-7,14H2,1-2H3,(H2,24,26)
InChIKey	InChI	1.03	GVTRYBJMAVPTHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
SMILES	CACTVS	3.385	CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC

222036

건을2024-07-03부터공개중

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