Chemical Components in the PDB

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FFF : Summary

Code

FFF

One-letter code

X

Molecule name

TRIFLUOROFURNESYL DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trien-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 [(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trienyl] phosphono hydrogen phosphate

Formula

C15 H25 F3 O7 P2

Formal charge

0

Molecular weight

436.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)/C(=C\COP(=O)(OP(=O)(O)O)O)CC\C=C(/C)CC\C=C(/C)C
SMILES CACTVS 3.341 CC(C)=CCCC(C)=CCCC(=CCO[P](O)(=O)O[P](O)(O)=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C(F)(F)F)C)C
Canonical SMILES CACTVS 3.341 CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](O)(=O)O[P](O)(O)=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=CCC/C(=C/CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C(F)(F)F)/C)C

IUPAC InChI

InChI=1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-

IUPAC InChI key

PXLMLAFPAPGGKK-GVCYOOEQSA-N
FFF

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned