Chemical Components in the PDB

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3XE : Summary

Code

3XE

One-letter code

X

Molecule name

(4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine
OpenEye OEToolkits 1.7.0 (2S,4S)-2-[[(3R,4R)-4-[2-[(2,2-difluoro-2-phenyl-ethyl)amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-2,3,4,5-tetrahydropyridin-6-amine

Formula

C21 H32 F2 N4 O

Formal charge

0

Molecular weight

394.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(c1ccccc1)CNCCOC2C(CNC2)CC3N=C(N)CC(C)C3
SMILES CACTVS 3.370 C[CH]1C[CH](C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
SMILES OpenEye OEToolkits 1.7.0 CC1CC(N=C(C1)N)CC2CNCC2OCCNCC(c3ccccc3)(F)F
Canonical SMILES CACTVS 3.370 C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]1C[C@H](N=C(C1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3)(F)F

IUPAC InChI

InChI=1S/C21H32F2N4O/c1-15-9-18(27-20(24)10-15)11-16-12-26-13-19(16)28-8-7-25-14-21(22,23)17-5-3-2-4-6-17/h2-6,15-16,18-19,25-26H,7-14H2,1H3,(H2,24,27)/t15-,16+,18-,19-/m0/s1

IUPAC InChI key

DAHQXGAQQOLJFX-NBMJBFSESA-N
3XE

wwPDB Information

Atom count

60 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned