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Summary Geometry Related PDB entries

XW5

Summary

Name:	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
Formula:	C18 H23 F2 N3 O
Formal charge:	0
Formula weight:	335.392 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
OpenEye OEToolkits	2.0.7	6-[2-[5-[2-(dimethylamino)ethyl]-2,3-bis(fluoranyl)phenyl]ethyl]-4-methoxy-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChI	InChI	1.06	InChI=1S/C18H23F2N3O/c1-23(2)7-6-12-8-13(18(20)16(19)9-12)4-5-14-10-15(24-3)11-17(21)22-14/h8-11H,4-7H2,1-3H3,(H2,21,22)
InChIKey	InChI	1.06	MITAAJQUUVCYOR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1
SMILES	CACTVS	3.385	COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC

223532

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