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Summary Geometry Related PDB entries

KL4

Summary

Name:	6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C20 H26 F N3
Formal charge:	0
Formula weight:	327.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits	2.0.6	6-[2-[3-fluoranyl-5-[2-[(2~{S})-pyrrolidin-2-yl]ethyl]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)CCC3NCCC3)N
InChI	InChI	1.03	InChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m1/s1
InChIKey	InChI	1.03	PTOVOAJZRWYLQM-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3)c2)c1
SMILES	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3CCCN3)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCCN3
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3

222624

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