Package name: [(1R,2S,3S,4S,5S,6R)-2,4,5-trihydroxy-3,6-diphosphonatooxycyclohexyl] phosphate

Package ID: 1605
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:38
Modified at 2016-09-03 23:07:38

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

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

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:38 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology I2P-ion-1.itp b85de26bb116a4c5bbce8692110eb5b841807e15
Structure I2P-ion-1.pdb 13706a2df445f17608444fc1a7e073110fd157fa

Compound details
Ligand code I2P
Molecule identifier E96F31EC973F69E0
Displayed name [(1R,2S,3S,4S,5S,6R)-2,4,5-trihydroxy-3,6-diphosphonatooxycyclohexyl] phosphate
Canonical IUPAC name [(1R,2S,3S,4S,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonatooxy-cyclohexyl] phosphate
Formula C6H9O15P3
Molecular weight 414.05
Charge -6
Number of atoms 33
SMILES [C@@H]1(O[P]([O-])(=O)[O-])[C@@H](O)[C@@H]([C@H](O[P]([O-])([O-])=O)[C@@H]([C@H]1O[P]([O-])(=O)[O-])O)O
PubChem CID 23246906
CAS RN 91840-07-2
Other names [(1R,2S,3S,4S,5S,6R)-2,4,5-trihydroxy-3,6-diphosphonatooxycyclohexyl] phosphate • [(1R,2S,3S,4S,5S,6R)-2,4,5-trihydroxy-3,6-diphosphonatooxy-cyclohexyl] phosphate • [(1R,2S,3S,4S,5S,6R)-2,4,5-trihydroxy-3,6-diphosphato-cyclohexyl] phosphate

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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