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Summary Geometry Related PDB entries

QJ7

Summary

Name:	6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
Formula:	C21 H23 F N4 O
Formal charge:	0
Formula weight:	366.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	1.7.6	6-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]pyridin-3-yl]oxymethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3
InChI	InChI	1.03	InChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)
InChIKey	InChI	1.03	IGLNPZZNPBQOMM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
SMILES	CACTVS	3.370	Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F

222926

數據於2024-07-24公開中

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