Package name: (2R)-2-amino-3-methylbutanoic acid

Package ID: 1292
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:55
Modified at 2016-09-03 23:06:55

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 23:06:55 | Modified at 2016-09-03 23:06:55 | [download zip]
Type Description Hash (SHA1)
Topology DVA-neutral.itp 4c7855adb234974c3243d4dd263831a5de5e1d7c
Structure DVA-neutral.pdb f713bb71f95c5de1db8289b40ff81ac9f5411195

Compound details
Ligand code DVA
Molecule identifier AF1B6E29E27523E1
Displayed name (2R)-2-amino-3-methylbutanoic acid
Canonical IUPAC name (2R)-2-azanyl-3-methyl-butanoic acid
Formula C5H11NO2
Molecular weight 117.15
Charge 0
Number of atoms 19
SMILES [C@H](N)(C(=O)O)C(C)C
PubChem CID 71563
CAS RN 640-68-6
Other names (2R)-2-amino-3-methylbutanoic acid • (2R)-2-amino-3-methyl-butanoic acid • (2R)-2-amino-3-methyl-butyric acid • 640-68-6 • (R)-alpha-Aminoisovaleric acid • 855987_ALDRICH • D-2-Amino-3-methylbutanoic acid • NCGC00159470-02 • (R)-2-Amino-3-methylbutyric acid • C06417 • D-Valine • InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s • 94630_FLUKA • V1255_SIGMA • D-Valin • EINECS 211-368-9 • NSC 20654 • InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8 • SBB006709 • CHEBI:27477

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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