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Summary Geometry Related PDB entries

KMS

Summary

Name:	6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C19 H24 F3 N3
Formal charge:	0
Formula weight:	351.409 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	2.0.6	6-[2-[5-[3-(dimethylamino)propyl]-2,3,4-tris(fluoranyl)phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc(C)cc(CCc1c(F)c(F)c(c(c1)CCCN(C)C)F)n2)N
InChI	InChI	1.03	InChI=1S/C19H24F3N3/c1-12-9-15(24-16(23)10-12)7-6-14-11-13(5-4-8-25(2)3)17(20)19(22)18(14)21/h9-11H,4-8H2,1-3H3,(H2,23,24)
InChIKey	InChI	1.03	QBZKHLSOLPLXGI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)c(F)c(F)c1F
SMILES	CACTVS	3.385	CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)c(F)c(F)c1F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(c(c(c2F)F)F)CCCN(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(c(c(c2F)F)F)CCCN(C)C

218853

數據於2024-04-24公開中

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