Package name: (2R,3S)-2-amino-3-hydroxybutanoic acid

Package ID: 1287
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:54
Modified at 2016-09-03 23:06:54

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 23:06:55 | Modified at 2016-09-03 23:06:55 | [download zip]
Type Description Hash (SHA1)
Topology DTH-neutral.itp a53786ccd0c24da9136aa1b0ac03d6ef63069d7b
Structure DTH-neutral.pdb e0d20df9be56d8fc32fa8f9c020b655e02e33407

Compound details
Ligand code DTH
Molecule identifier F49EF7B78B14001C
Displayed name (2R,3S)-2-amino-3-hydroxybutanoic acid
Canonical IUPAC name (2R,3S)-2-azanyl-3-oxidanyl-butanoic acid
Formula C4H9NO3
Molecular weight 119.12
Charge 0
Number of atoms 17
SMILES [C@H](N)(C(=O)O)[C@@H](O)C
PubChem CID 69435
CAS RN —
Other names (2R,3S)-2-amino-3-hydroxybutanoic acid • (2R,3S)-2-amino-3-hydroxy-butanoic acid • (2R,3S)-2-amino-3-hydroxy-butyric acid • 6350-52-3 • CHEBI:16398 • D-Threonin • (R)-Threonine • 4-04-00-03171 (Beilstein Handbook Reference) • BRN 1721643 • EINECS 211-171-8 • NSC 46702 • Threonine, D- • D-alpha-Amino-beta-hydroxybutyric acid • (2R,3S)-2-Amino-3-hydroxybutyric acid • T8250_SIGMA • C00820 • D-2-Amino-3-hydroxybutyric acid • ()-2-Amino-3-hydroxybutyric acid • T1520_SIGMA • T8375_SIGMA

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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