Package name: (2S)-2-azaniumyl-4-methylsulfanylbutanoate

Package ID: 1891
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:18
Modified at 2016-09-03 23:08:18

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 23:08:18 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MET2.itp f256b867d52d9c7302493b0d3401168b85ab3bbb
Structure MET2.pdb efcd87fd842d00a5ba0079f7cddd819ccb13b3af

Compound details
Ligand code MET2
Molecule identifier CA3DC83848E15C16
Displayed name (2S)-2-azaniumyl-4-methylsulfanylbutanoate
Canonical IUPAC name (2S)-2-azanyl-4-methylsulfanyl-butanoic acid
Formula C5H11NO2S
Molecular weight 149.21
Charge 0
Number of atoms 20
SMILES S(CC[C@H]([NH3+])C([O-])=O)C
PubChem CID 6137
CAS RN 63-68-3
Other names (2S)-2-azaniumyl-4-methylsulfanylbutanoate • (2S)-2-azaniumyl-4-methylsulfanyl-butanoate • (2S)-2-ammonio-4-(methylthio)butanoate • (2S)-2-ammonio-4-(methylthio)butyrate • ZINC01532529

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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