Chemical Components in the PDB

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JF2 : Summary

Code

JF2

One-letter code

X

Molecule name

(1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
OpenEye OEToolkits 1.7.6 (1R,8R,9aS)-1,9a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-quinolizin-5-ium

Formula

C14 H26 N

Formal charge

1

Molecular weight

208.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C
SMILES CACTVS 3.370 C[CH]1CCC[NH+]2CC[CH](C[C]12C)C(C)=C
SMILES OpenEye OEToolkits 1.7.6 CC1CCC[NH+]2C1(CC(CC2)C(=C)C)C
Canonical SMILES CACTVS 3.370 C[C@@H]1CCC[NH+]2CC[C@H](C[C@@]12C)C(C)=C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCC[NH+]2[C@]1(C[C@@H](CC2)C(=C)C)C

IUPAC InChI

InChI=1S/C14H25N/c1-11(2)13-7-9-15-8-5-6-12(3)14(15,4)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13-,14+/m1/s1

IUPAC InChI key

XJMHVRNRJICXTC-MCIONIFRSA-O
JF2

wwPDB Information

Atom count

41 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-24

Last modified at

2013-08-09

Status

Released

Obsoleted

Not Assigned