Package name: (2R)-2-amino-4-methylsulfanylbutanoic acid

Package ID: 1881
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:17
Modified at 2016-09-03 23:08:17

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 23:08:17 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MED-neutral.itp dedf3d924d8df2da64c7b04e551c7b08febef592
Structure MED-neutral.pdb d8ed6be7afde2cb04afa7378e78a062f6d63c34f

Compound details
Ligand code MED
Molecule identifier B0A1D70033D43B88
Displayed name (2R)-2-amino-4-methylsulfanylbutanoic acid
Canonical IUPAC name (2R)-2-azanyl-4-methylsulfanyl-butanoic acid
Formula C5H11NO2S
Molecular weight 149.21
Charge 0
Number of atoms 20
SMILES S(CC[C@@H](N)C(=O)O)C
PubChem CID 84815
CAS RN 348-67-4
Other names (2R)-2-amino-4-methylsulfanylbutanoic acid • (2R)-2-amino-4-methylsulfanyl-butanoic acid • (2R)-2-amino-4-(methylthio)butanoic acid • (2R)-2-amino-4-(methylthio)butyric acid • 348-67-4 • C00855 • D-2-Amino-4-(methylthio)butyric acid • D-Methionine • D-2-Amino-4-(methylthio)butanoic acid • (R)-2-Amino-4-(methylmercapto)butyric acid • SBB006710 • MED • M9375_SIGMA • (2R)-2-amino-4-(methylsulfanyl)butanoic acid • (R)-2-amino-4-(methylthio)butanoic acid • CHEBI:16867 • D-Methionin • NCGC00163337-01

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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