Package name: (2S,4R)-2-amino-4-methyl-5-oxopentanoic acid

Package ID: 1747
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:58
Modified at 2016-09-03 23:07:58


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:58 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LED-neutral.itp 72c7af6a75251db4b0aeab3c399ada01f628393a
Structure LED-neutral.pdb 2c0d877931e9a6e8aeceeed892ae6724c506512c

Compound details

Ligand code LED
Molecule identifier 1FF16EBB8BB0C398
Displayed name (2S,4R)-2-amino-4-methyl-5-oxopentanoic acid
Canonical IUPAC name (2S,4R)-2-azanyl-4-methyl-5-oxidanylidene-pentanoic acid
Formula C6H11NO3
Molecular weight 145.16
Charge 0
Number of atoms 21
SMILES [C@@H](N)(C(=O)O)C[C@H](C=O)C
PubChem CID 16019984
Other names (2S,4R)-2-amino-4-methyl-5-oxopentanoic acid • (2S,4R)-2-amino-4-methyl-5-oxo-pentanoic acid • (2S,4R)-2-amino-5-keto-4-methyl-valeric acid • (4R)-5-oxo-L-leucine • CHEBI:43739 • LED


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (