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

Package ID: 745
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:43
Modified at 2016-09-03 23:05:43

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 23:05:43 | Modified at 2016-09-03 23:05:43 | [download zip]
Type Description Hash (SHA1)
Topology ACB-neutral.itp 5b7a197ee5f055a523c1ec7f27376836218dfc52
Structure ACB-neutral.pdb df0c2cad76fbfb8e57ab0df6f8b57d717a76881d

Compound details
Ligand code ACB
Molecule identifier E0A0498E4B0E3757
Displayed name (2R,3S)-2-amino-3-methylbutanedioic acid
Canonical IUPAC name (2R,3S)-2-azanyl-3-methyl-butanedioic acid
Formula C5H9NO4
Molecular weight 147.13
Charge 0
Number of atoms 19
SMILES [C@H](N)(C(=O)O)[C@@H](C(=O)O)C
PubChem CID 5287600
CAS RN —
Other names (2R,3S)-2-amino-3-methylbutanedioic acid • (2R,3S)-2-amino-3-methyl-butanedioic acid • (2R,3S)-2-amino-3-methyl-succinic acid • 3-METHYL-ASPARTIC ACID • ACB • D-METHYL ASPARTIC ACID

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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