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

Package ID: 667
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:05:32
Modified at	2016-09-03 23:05:32
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	5P5-ion-1.itp	fab2d9b27f15ae7037e923f2b6fab5aa8cec16f9
Structure	5P5-ion-1.pdb	bb133824ac54b6529aa4fd36b4fd554028dd8aa6

Compound details
Ligand code	5P5
Molecule identifier	34707FC393E313CD
Displayed name	[(1S,2R,3R,4R,5R,6R)-3-[[(2R)-2,3-di(butanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2,4,5,6-tetrakis(oxidanyl)cyclohexyl] phosphate
Canonical IUPAC name	[(1S,2R,3R,4R,5R,6R)-3-[[(2R)-2,3-di(butanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2,4,5,6-tetrakis(oxidanyl)cyclohexyl] phosphate
Formula	C17H29O16P2
Molecular weight	551.35
Charge	-3
Number of atoms	64
SMILES	[C@H]1(O[P]([O-])(=O)[O-])[C@H](O)[C@@H](O)[C@H]([C@@H](O[P](OC[C@@H](COC(=O)CCC)OC(=O)CCC)(=O)[O-])[C@@H]1O)O
PubChem CID	86289909
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)