Package name: [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate

Package ID: 895
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:03
Modified at 2016-09-03 23:06:03

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 23:06:03 | Modified at 2016-09-03 23:06:03 | [download zip]
Type Description Hash (SHA1)
Topology BG6-ion-1.itp 8a14315fec6ff193dcc4af325cf6d075f09d08a0
Structure BG6-ion-1.pdb fbfe8d966dc44024d1ce5db11e3ae72c85632c4d

Compound details
Ligand code BG6
Molecule identifier 7C0C749AEE0CC12C
Displayed name [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
Canonical IUPAC name [(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-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@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
PubChem CID 21604865
CAS RN —
Other names [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate • [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl phosphate • [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-tetrahydropyranyl]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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