Package name: [(1R,2S,3R,4R,5S,6R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2,4,5-tris(oxidanyl)-6-phosphonatooxy-cyclohexyl] phosphate

Package ID: 2218
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:03
Modified at	2016-09-03 23:09:03
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	PIO-ion-1.itp	a3ccaaede58a63370dd01cc6c5959e77fe924d2a
Structure	PIO-ion-1.pdb	2c421abbc4052c0397ab74408d03d2e07002a303

Compound details
Ligand code	PIO
Molecule identifier	9CF15C20F7EDD1EE
Displayed name	[(1R,2S,3R,4R,5S,6R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2,4,5-tris(oxidanyl)-6-phosphonatooxy-cyclohexyl] phosphate
Canonical IUPAC name	[(1R,2S,3R,4R,5S,6R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2,4,5-tris(oxidanyl)-6-phosphonatooxy-cyclohexyl] phosphate
Formula	C25H44O19P3
Molecular weight	741.53
Charge	-5
Number of atoms	91
SMILES	[C@@H]1(O[P](=O)([O-])[O-])[C@@H](O)[C@H]([C@@H](O[P](OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)(=O)[O-])[C@@H]([C@H]1O[P](=O)([O-])[O-])O)O
PubChem CID	86290069
CAS RN	—
Other names

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)