Package name: [(2R,3S)-2,3-dihydroxy-5-oxopentyl] phosphate

Package ID: 1274
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:53
Modified at 2016-09-03 23:06:53

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 23:06:53 | Modified at 2016-09-03 23:06:53 | [download zip]
Type Description Hash (SHA1)
Topology DRZ-ion-1.itp 5f601f7fd254a1649b4a2e6c8647f4a6d7074e8e
Structure DRZ-ion-1.pdb 4624e639e396d1e96b57f8c4ff62cd76f0873559

Compound details
Ligand code DRZ
Molecule identifier B942DFFEC9E19AA5
Displayed name [(2R,3S)-2,3-dihydroxy-5-oxopentyl] phosphate
Canonical IUPAC name [(2R,3S)-2,3-bis(oxidanyl)-5-oxidanylidene-pentyl] phosphate
Formula C5H9O7P
Molecular weight 212.10
Charge -2
Number of atoms 22
SMILES C(O[P]([O-])([O-])=O)[C@@H](O)[C@@H](O)CC=O
PubChem CID 23615346
CAS RN —
Other names [(2R,3S)-2,3-dihydroxy-5-oxopentyl] phosphate • [(2R,3S)-2,3-dihydroxy-5-oxo-pentyl] phosphate • [(2R,3S)-2,3-dihydroxy-5-keto-pentyl] 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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