Package name: (2S,3S)-2-amino-3,4-dihydroxybutanoic acid

Package ID: 2473
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:41
Modified at 2016-09-03 23:09:41

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 23:09:41 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TH6-neutral.itp d2e5a6e5ebcb9ff9aae1a2554daf5aa306e8c563
Structure TH6-neutral.pdb 5b974c8cd96fd7ec78060fc1c633ffdb8b2e509c

Compound details
Ligand code TH6
Molecule identifier 8848631D76EB62B8
Displayed name (2S,3S)-2-amino-3,4-dihydroxybutanoic acid
Canonical IUPAC name (2S,3S)-2-azanyl-3,4-bis(oxidanyl)butanoic acid
Formula C4H9NO4
Molecular weight 135.12
Charge 0
Number of atoms 18
SMILES N[C@H](C(=O)O)[C@H](O)CO
PubChem CID 193577
CAS RN 21768-45-6
Other names (2S,3S)-2-amino-3,4-dihydroxybutanoic acid • (2S,3S)-2-amino-3,4-dihydroxy-butanoic acid • (2S,3S)-2-amino-3,4-dihydroxy-butyric acid • 21768-45-6 • 4-Hydroxy-L-threonine • C06056 • Hydroxythreonine • L-Threonic acid, 2-amino-3,4-dihydroxy-, (S-(R*,R*))- • alpha-Amino-beta,gamma-dihydroxybutyric acid

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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