Package name: (2S)-2-aminopentanoic acid

Package ID: 2062
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:41
Modified at 2016-09-03 23:08:41

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 23:08:41 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology NVA-neutral.itp 609f881f183ed0e85122db9cae0dcba508e7a14f
Structure NVA-neutral.pdb ae1f6a6c16b13ae9464c44da6c419b647b52e21f

Compound details
Ligand code 2PI
Molecule identifier E5F7FEB82D4BBB21
Displayed name (2S)-2-aminopentanoic acid
Canonical IUPAC name (2S)-2-azanylpentanoic acid
Formula C5H11NO2
Molecular weight 117.15
Charge 0
Number of atoms 19
SMILES [C@@H](N)(C(=O)O)CCC
PubChem CID 65098
CAS RN —
Other names (2S)-2-aminopentanoic acid • (2S)-2-aminovaleric acid • RON • (S)-2-Aminopentanoic acid • C01826 • L-2-Aminovaleric acid • 2-AMINO-PENTANOIC ACID • 2PI • 2-Aminopentanoic acid • EINECS 229-543-3 • L-Norvaline (9CI) • NSC 203786 • Norvaline (VAN) • Norvaline, L- • Pentanoic acid, 2-amino- • Pentanoic acid, 2-amino-, (S)- • Valeric acid, 2-amino- • alpha-L-Aminopentanoic acid • (S)-()-2-Aminopentanoic acid • (S)-2-Aminovaleric acid • N7627_SIGMA • CHEBI:18314 • 2S-amino-pentanoic acid • LMFA01100041

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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