Chemical Components in the PDB

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8AX : Summary

Code

8AX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H27 Cl F2 N4 O

Formal charge

0

Molecular weight

424.915 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc(Cl)c3)c1
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)Cl)(F)F
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(Cl)c3)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cccc(c3)Cl)(F)F

IUPAC InChI

InChI=1S/C21H27ClF2N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1

IUPAC InChI key

UAYPWJGHCQAPDA-BEFAXECRSA-N
8AX

wwPDB Information

Atom count

56 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-29

Last modified at

2011-10-28

Status

Released

Obsoleted

Not Assigned