Package name: (1s)-2-(1-hydroxybutoxy)-1-{[(hydroxy{[(2r,3s,5r,6s)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butyrate

Package ID: 595
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	3PI-ion-1.itp	069f747dc6771d069e7762940648737081485be0
Structure	3PI-ion-1.pdb	cd9f98a97a8e2bbd74e60377f2249f98441b73cc

Compound details
Ligand code	3PI
Molecule identifier	05BF1515D8A1A5BC
Displayed name	(1s)-2-(1-hydroxybutoxy)-1-{[(hydroxy{[(2r,3s,5r,6s)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butyrate
Canonical IUPAC name
Formula	C17H30O19P3
Molecular weight	631.33
Charge	-5
Number of atoms	69
SMILES	[C@H]1(O[P](=O)([O-])[O-])[C@H]([C@@H](O[P](OC[C@H](OC(=O)CCC)CO[C@@H](O)CCC)(=O)[O-])[C@@H]([C@@H](O[P](=O)([O-])[O-])[C@@H]1O)O)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)