Package name: (2S)-2-hydroxy-4-methylpentanoic acid

Package ID: 424
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:00
Modified at 2016-09-03 23:05:00

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 23:05:00 | Modified at 2016-09-03 23:05:00 | [download zip]
Type Description Hash (SHA1)
Topology 1LU-neutral.itp ef6ce62be628d33a518bf4c9241ad17cf517ffca
Structure 1LU-neutral.pdb 8e6a63f29986dbbbbce06278c2dc3f124cba6ce0

Compound details
Ligand code 1LU
Molecule identifier 05F4F6842C4222B7
Displayed name (2S)-2-hydroxy-4-methylpentanoic acid
Canonical IUPAC name (2S)-4-methyl-2-oxidanyl-pentanoic acid
Formula C6H12O3
Molecular weight 132.16
Charge 0
Number of atoms 21
SMILES C(=O)(O)[C@@H](O)CC(C)C
PubChem CID 83697
CAS RN 13748-90-8
Other names (2S)-2-hydroxy-4-methylpentanoic acid • (2S)-2-hydroxy-4-methyl-pentanoic acid • (2S)-2-hydroxy-4-methyl-valeric acid • 13748-90-8 • L-.alpha.-Hydroxyisocaproic acid • L-2-Hydroxy-4-methylvaleric acid • L-Leucic acid • NSC152493 • Pentanoic acid, 2-hydroxy-4-methyl-, (S)- • Valeric acid, 2-hydroxy-4-methyl-, L- • Valeric acid, 2-hydroxy-4-methyl-, L-(+)- • EINECS 237-329-6 • Pentanoic acid, 2-hydroxy-4-methyl-, (2S)- • (S)-(−)-2-Hydroxyisocaproic acid • 219827_ALDRICH • L-2-Hydroxy-4-methylpentanoic acid • 2-HYDROXY-4-METHYL-PENTANOIC ACID • OLE

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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