Package name: (2S)-2-amino-4-hydroxybutanoic acid

Package ID: 1578
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:34
Modified at 2016-09-03 23:07:34

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 23:07:34 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology HSE-neutral.itp ea95c7c0bf09e7280b05d5df6eda2f136a05e2aa
Structure HSE-neutral.pdb 0f68065f2174a13ae12a2004100f03cdcbd117b3

Compound details
Ligand code HSE
Molecule identifier 90208EB4C21C411F
Displayed name (2S)-2-amino-4-hydroxybutanoic acid
Canonical IUPAC name (2S)-2-azanyl-4-oxidanyl-butanoic acid
Formula C4H9NO3
Molecular weight 119.12
Charge 0
Number of atoms 17
SMILES N[C@H](C(=O)O)CCO
PubChem CID 12647
CAS RN 672-15-1
Other names (2S)-2-amino-4-hydroxybutanoic acid • (2S)-2-amino-4-hydroxy-butanoic acid • (2S)-2-amino-4-hydroxy-butyric acid • 1927-25-9 • 672-15-1 • 2-Amino-4-hydroxybutyric acid • C00263 • Butyric acid, 2-amino-4-hydroxy-, L- (8CI) • EINECS 211-590-6 • NSC 206251 • InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8 • (S)-2-Amino-4-hydroxybutyric acid • H6515_SIGMA • CHEBI:15699 • HSE

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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