Package name: [(2R)-2-butanoyloxy-3-[oxidanyl-[(1S,2R,3R,4S,5S,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate

Package ID: 597
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:05:22
Modified at	2016-09-03 23:05:22
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	3PT-ion-1.itp	9029253dc1045adaf5c549c2262dddf1a0a4d2d1
Structure	3PT-ion-1.pdb	7448989c307fd30a42f83bf832654405c8d9f9c6

Compound details
Ligand code	3PT
Molecule identifier	E2F5A255664D06A7
Displayed name	[(2R)-2-butanoyloxy-3-[oxidanyl-[(1S,2R,3R,4S,5S,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
Canonical IUPAC name	[(2R)-2-butanoyloxy-3-[oxidanyl-[(1S,2R,3R,4S,5S,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
Formula	C17H28O19P3
Molecular weight	629.32
Charge	-5
Number of atoms	67
SMILES	[C@H]1(O[P]([O-])(=O)[O-])[C@H](O)[C@H]([C@H](O[P](OC[C@@H](COC(=O)CCC)OC(=O)CCC)([O-])=O)[C@@H]([C@@H]1O[P](=O)([O-])[O-])O)O
PubChem CID	60138181
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)