Package name: (2r)-3-{[(s)-{[(2s,3r,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butyrate

Package ID: 652
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:05:29
Modified at	2016-09-03 23:05:29
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	4PT-ion-1.itp	f718549ee9b5319c6e07c30843129865895f5ce4
Structure	4PT-ion-1.pdb	0c43d31eef9025459e9e348d68598c60ec36a0be

Compound details
Ligand code	4PT
Molecule identifier	802F1A4C0E9286CA
Displayed name	(2r)-3-{[(s)-{[(2s,3r,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butyrate
Canonical IUPAC name
Formula	C17H29O22P4
Molecular weight	709.30
Charge	-7
Number of atoms	72
SMILES	[C@@H]1(O[P]([O-])(=O)[O-])[C@@H](O[P](=O)([O-])[O-])[C@H](O[P](=O)([O-])[O-])[C@H]([C@H](O[P](OC[C@@H](COC(=O)CCC)O[C@H](O)CCC)(=O)[O-])[C@@H]1O)O
PubChem CID	—
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)