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

Package ID: 1853
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:13
Modified at 2016-09-03 23:08:13

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 23:08:13 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MAA-neutral.itp 149860599c7e64032ac8c65c2bbc3db42add5be5
Structure MAA-neutral.pdb fca506963929df56a4d2c48ee690d769e19f1427

Compound details

Ligand code MAA
Molecule identifier 749A1C6850B221B9
Displayed name (2S)-2-methylaminopropanoic acid
Canonical IUPAC name (2S)-2-(methylamino)propanoic acid
Formula C4H9NO2
Molecular weight 103.12
Charge 0
Number of atoms 16
SMILES CN[C@H](C(=O)O)C
PubChem CID 5288725
CAS RN 600-21-5
Other names (2S)-2-methylaminopropanoic acid • (2S)-2-methylaminopropionic acid • 3913-67-5 • 600-21-5 • C02721 • N-Methyl-L-alanine • L-Alanine, N-methyl- • 02676_FLUKA • DL-Alanine, N-methyl- • Methylalanine, dl- • (2S)-2-(methylamino)propanoic acid • (S)-2-methylaminopropanoic acid • CHEBI:17519

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)