Chemical Components in the PDB

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TO4 : Summary

Code

TO4

One-letter code

X

Molecule name

propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate

Systematic names

ProgramVersionName
ACDLabs 12.01 propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate
OpenEye OEToolkits 2.0.7 12-[fluoranyl(propan-2-yloxy)phosphoryl]dodec-1-ene

Formula

C15 H30 F O2 P

Formal charge

0

Molecular weight

292.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C
SMILES CACTVS 3.385 CC(C)O[P](F)(=O)CCCCCCCCCCC=C
SMILES OpenEye OEToolkits 2.0.7 CC(C)OP(=O)(CCCCCCCCCCC=C)F
Canonical SMILES CACTVS 3.385 CC(C)O[P@](F)(=O)CCCCCCCCCCC=C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)O[P@](=O)(CCCCCCCCCCC=C)F

IUPAC InChI

InChI=1S/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3/t19-/m1/s1

IUPAC InChI key

HAGAHLUSUUTRJV-LJQANCHMSA-N
TO4

wwPDB Information

Atom count

49 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-25

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned