Package name: (2S)-2-dimethylamino-4-methylsulfanylbutanoic acid

Package ID: 504
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:10
Modified at 2016-09-03 23:05:10

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 23:05:10 | Modified at 2016-09-03 23:05:10 | [download zip]
Type Description Hash (SHA1)
Topology 2MM-neutral.itp be4fc8c56c8f962c78410266ae6dceccbfbed51d
Structure 2MM-neutral.pdb 1c8c85e1caf1ef3f593cd447dc3e0b1ca7b2c647

Compound details
Ligand code 2MM
Molecule identifier 1B215556AD5AEFA5
Displayed name (2S)-2-dimethylamino-4-methylsulfanylbutanoic acid
Canonical IUPAC name (2S)-2-(dimethylamino)-4-methylsulfanyl-butanoic acid
Formula C7H15NO2S
Molecular weight 177.26
Charge 0
Number of atoms 26
SMILES S(C)CC[C@H](N(C)C)C(=O)O
PubChem CID 3246177
CAS RN —
Other names (2S)-2-dimethylamino-4-methylsulfanylbutanoic acid • (2S)-2-dimethylamino-4-methylsulfanyl-butanoic acid • (2S)-2-dimethylamino-4-(methylthio)butanoic acid • (2S)-2-dimethylamino-4-(methylthio)butyric acid • NCIStruc2_000012 • NCI45514 • NCGC00013544 • NSC-45514 • NCIStruc1_000211

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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