Package name: (2S)-2-azaniumyl-3-hydroxy-3-methylbutanoate

Package ID: 1593
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:36
Modified at 2016-09-03 23:07:36

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 23:07:36 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology HVA-ion-1.itp c0838f49d6d467a71f8de19deb93d00b18236a72
Structure HVA-ion-1.pdb cc048a7df9985581a9fe13d5a91e35e148160658

Compound details
Ligand code HVA
Molecule identifier 8446D1A5381E6939
Displayed name (2S)-2-azaniumyl-3-hydroxy-3-methylbutanoate
Canonical IUPAC name (2S)-2-azanyl-3-methyl-3-oxidanyl-butanoic acid
Formula C5H11NO3
Molecular weight 133.15
Charge 0
Number of atoms 20
SMILES [C@@H]([NH3+])(C([O-])=O)C(O)(C)C
PubChem CID 192763
CAS RN 25844-51-3
Other names (2S)-2-azaniumyl-3-hydroxy-3-methylbutanoate • (2S)-2-azaniumyl-3-hydroxy-3-methyl-butanoate • (2S)-2-ammonio-3-hydroxy-3-methylbutanoate • (2S)-2-ammonio-3-hydroxy-3-methyl-butyrate • ZINC02516985

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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