Package name: [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

Package ID: 2128
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:51
Modified at 2016-09-03 23:08:51

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 23:08:51 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology P6P-ion-1.itp fe092b91e666c21f115176fc69c417d936f3d9e0
Structure P6P-ion-1.pdb 3e257d32632b7edb7a87cbdcdf0fbfa0c8d2b18f

Compound details
Ligand code P6P
Molecule identifier 0B6AA4DA032C16B8
Displayed name [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
Canonical IUPAC name [(2R,3S,4S,5S)-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl phosphate
Formula C6H11O9P
Molecular weight 258.12
Charge -2
Number of atoms 27
SMILES C(O[P]([O-])([O-])=O)[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
PubChem CID 21604862
CAS RN —
Other names [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate • [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl phosphate • [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]methyl phosphate • [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methyl 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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