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3XF : Summary

Code

3XF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.0 6-[[(3S,4S)-4-[2-[[2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

Formula

C20 H33 F2 N5 O

Formal charge

0

Molecular weight

397.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(C1NCCCC1)CNCCOC3C(Cc2nc(N)cc(c2)C)CNC3
SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)[CH]3CCCCN3)c1
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(C3CCCCN3)(F)F
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)[C@H]3CCCCN3)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCC([C@H]3CCCCN3)(F)F

IUPAC InChI

InChI=1S/C20H33F2N5O/c1-14-8-16(27-19(23)9-14)10-15-11-25-12-17(15)28-7-6-24-13-20(21,22)18-4-2-3-5-26-18/h8-9,15,17-18,24-26H,2-7,10-13H2,1H3,(H2,23,27)/t15-,17+,18+/m0/s1

IUPAC InChI key

PYDITBVREMCKIX-CGTJXYLNSA-N
3XF

wwPDB Information

Atom count

61 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned