Package name: [(2R,3S,4R,5S,6R)-2-[(1R)-1,2-bis(oxidanyl)ethyl]-4,5,6-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate

Package ID: 1488
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:22
Modified at 2016-09-03 23:07:22

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 23:07:22 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GPO-ion-1.itp 9ac8b4f72db84a66d5907581abd72a81451d4412
Structure GPO-ion-1.pdb dd3ec3d3c5255d6513890b899d42f1e2c89db807

Compound details
Ligand code 0AL
Molecule identifier BFF1DAB129ECA726
Displayed name [(2R,3S,4R,5S,6R)-2-[(1R)-1,2-bis(oxidanyl)ethyl]-4,5,6-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate
Canonical IUPAC name [(2R,3S,4R,5S,6R)-2-[(1R)-1,2-bis(oxidanyl)ethyl]-4,5,6-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate
Formula C7H13O10P
Molecular weight 288.15
Charge -2
Number of atoms 31
SMILES [C@@H]1(O[P](=O)([O-])[O-])[C@H](O[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO
PubChem CID 49866380
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)

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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