Package name: (2S,3S)-2-azaniumyl-3-hydroxy-4-methylpentanoate

Package ID: 1544
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:30
Modified at 2016-09-03 23:07:30

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 23:07:30 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HLU-ion-1.itp 53fecb2811ae316652e6bdaf572c50b037cf107f
Structure HLU-ion-1.pdb 0d9c445aa4a14dd36a2a2070005277b58db678d8

Compound details
Ligand code HLU
Molecule identifier 0DD050B524FFE974
Displayed name (2S,3S)-2-azaniumyl-3-hydroxy-4-methylpentanoate
Canonical IUPAC name (2S,3S)-2-azaniumyl-4-methyl-3-oxidanyl-pentanoate
Formula C6H13NO3
Molecular weight 147.17
Charge 0
Number of atoms 23
SMILES [C@@H]([NH3+])(C([O-])=O)[C@@H](O)C(C)C
PubChem CID 6994740
CAS RN —
Other names (2S,3S)-2-azaniumyl-3-hydroxy-4-methylpentanoate • (2S,3S)-2-azaniumyl-3-hydroxy-4-methyl-pentanoate • (2S,3S)-2-ammonio-3-hydroxy-4-methylpentanoate • (2S,3S)-2-ammonio-3-hydroxy-4-methyl-valerate • ZINC01715386

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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