Chemical Components in the PDB

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8CX : Summary

Code

8CX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H28 F2 N4 O

Formal charge

0

Molecular weight

390.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)C(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNC[CH](F)c3cccc(F)c3)c1
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F)F
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC[C@H](F)c3cccc(F)c3)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNC[C@@H](c3cccc(c3)F)F

IUPAC InChI

InChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20+/m1/s1

IUPAC InChI key

NOLWAWWUERSXHH-UXPWSPDFSA-N
8CX

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-30

Last modified at

2011-09-30

Status

Released

Obsoleted

Not Assigned