Package name: (2S,3S)-2-amino-3-hydroxy-3-methylpentanoic acid

Package ID: 355
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:51
Modified at 2016-09-03 23:04:51

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 23:04:51 | Modified at 2016-09-03 23:04:51 | [download zip]
Type Description Hash (SHA1)
Topology 0E5-neutral.itp 02e7732a367f3027edc7d610deebf9e72c788e5b
Structure 0E5-neutral.pdb 880ad691c072da4c6435fe514a8d0df75ae95e41

Compound details
Ligand code 0E5
Molecule identifier 480E5F809772E90F
Displayed name (2S,3S)-2-amino-3-hydroxy-3-methylpentanoic acid
Canonical IUPAC name (2S,3S)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid
Formula C6H13NO3
Molecular weight 147.17
Charge 0
Number of atoms 23
SMILES [C@@H](N)(C(=O)O)[C@@](O)(CC)C
PubChem CID 10820693
CAS RN —
Other names (2S,3S)-2-amino-3-hydroxy-3-methylpentanoic acid • (2S,3S)-2-amino-3-hydroxy-3-methyl-pentanoic acid • (2S,3S)-2-amino-3-hydroxy-3-methyl-valeric 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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