JRS

6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

Created:	2010-06-24
Last modified:	2011-06-04

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3 entries where JRS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	58
Aromatic Bond Count	12

2D diagram of JRS

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Chemical Component Summary
Name	6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[[(3S,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine
Formula	C₂₁ H₂₉ F N₄ O
Molecular Weight	372.48
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES	CACTVS	3.370	Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)c1
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F
Canonical SMILES	CACTVS	3.370	Cc1cc(N)nc(C[C@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2OCCNCCc3cccc(c3)F
InChI	InChI	1.03	InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20-/m0/s1
InChIKey	InChI	1.03	NESZTSPBRDBHCW-PXNSSMCTSA-N

Related Resource References

Resource Name	Reference
PubChem	46931225
ChEMBL	CHEMBL1233765

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