Package name: [(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]azanium

Package ID: 710
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:39
Modified at 2016-09-03 23:05:39

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 23:05:39 | Modified at 2016-09-03 23:05:39 | [download zip]
Type Description Hash (SHA1)
Topology 9AT-ion-1.itp c5ca33f5257aa5db664dfb2413aad22729c5faaf
Structure 9AT-ion-1.pdb 2eda9b34af865fdc7f18c877e7f2cfcc39b93eff

Compound details
Ligand code 9AT
Molecule identifier 5415FC5675E510F5
Displayed name [(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]azanium
Canonical IUPAC name [(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]azanium
Formula C4H11N2O2
Molecular weight 119.14
Charge 1
Number of atoms 19
SMILES C(=O)(N)[C@@H]([NH3+])[C@H](O)C
PubChem CID 7000172
CAS RN 49705-99-9
Other names [(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]azanium • [(1S,2R)-1-carbamoyl-2-hydroxy-propyl]ammonium • [(1S,2R)-1-carbamoyl-2-hydroxypropyl]ammonium • [(2S,3R)-1-amino-3-hydroxy-1-oxo-butan-2-yl]azanium • ZINC02046871

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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