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

Package ID: 1194
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:42
Modified at 2016-09-03 23:06:42

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 23:06:42 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DHV-ion-1.itp 8c274904d1499bf4f525b48d445261ef07ab6d47
Structure DHV-ion-1.pdb f08dbff9da5b9ad33d3b9f494123c1f8d97127ad

Compound details
Ligand code DHV
Molecule identifier E42F243F5165C4E8
Displayed name (2R)-2-azaniumyl-3-hydroxy-3-methylbutanoate
Canonical IUPAC name (2R)-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 2724755
CAS RN —
Other names (2R)-2-azaniumyl-3-hydroxy-3-methylbutanoate • (2R)-2-azaniumyl-3-hydroxy-3-methyl-butanoate • (2R)-2-ammonio-3-hydroxy-3-methylbutanoate • (2R)-2-ammonio-3-hydroxy-3-methyl-butyrate • 2280-28-6 • ZINC01715400

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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