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

Package ID: 795
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:50
Modified at 2016-09-03 23:05:50

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 23:05:50 | Modified at 2016-09-03 23:05:50 | [download zip]
Type Description Hash (SHA1)
Topology ALO-neutral.itp dee4457ed07bef8e29774a218090a77a92ef3fa3
Structure ALO-neutral.pdb 374cd0c6d27c3a35f51641927ceee7833713d19e

Compound details
Ligand code ALO
Molecule identifier 8BC93AF5B3BA025C
Displayed name (2S,3S)-2-amino-3-hydroxybutanoic acid
Canonical IUPAC name (2S,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 99289
CAS RN 28954-12-3
Other names (2S,3S)-2-amino-3-hydroxybutanoic acid • (2S,3S)-2-amino-3-hydroxy-butanoic acid • (2S,3S)-2-amino-3-hydroxy-butyric acid • 210269_ALDRICH • ALLO-THREONINE • CHEBI:28718 • allo-L-threonine • EINECS 249-327-2 • NSC 206283 • (2S,3S)-2-Amino-3-hydroxybutyric acid • 05753_FLUKA • nchembio856-comp3 • C05519 • L-Allothreonine • BRN 1721645 • nchembio816-comp10

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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