Package name: (2S,3R)-2-amino-3-hydroxybutanamide

Package ID: 711
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-neutral.itp 9e8d879b692de5dde2ec51954b332181ada9b567
Structure 9AT-neutral.pdb 1b3c7367243e66417bb5457ed7ae0f961cecc803

Compound details
Ligand code 9AT
Molecule identifier A620BCF57FDE0DB7
Displayed name (2S,3R)-2-amino-3-hydroxybutanamide
Canonical IUPAC name (2S,3R)-2-azanyl-3-oxidanyl-butanamide
Formula C4H10N2O2
Molecular weight 118.14
Charge 0
Number of atoms 18
SMILES C(=O)(N)[C@@H](N)[C@H](O)C
PubChem CID 444078
CAS RN 49705-99-9
Other names (2S,3R)-2-amino-3-hydroxybutanamide • (2S,3R)-2-amino-3-hydroxy-butanamide • (2S,3R)-2-amino-3-hydroxy-butyramide • 49705-99-9 • EINECS 256-437-4 • DTH • (R-(R*,S*))-2-Amino-3-hydroxybutyramide

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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