Package name: (2S)-2-azaniumyl-4-methylpentanoate

Package ID: 1753
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:59
Modified at 2016-09-03 23:07:59

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 23:07:59 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LEU2.itp 85804419693aa96ab0f5108729aaef1201f7ab8b
Structure LEU2.pdb c6b1ae67f5d28b2b45c869d85fddb014e69242b6

Compound details
Ligand code LEU2
Molecule identifier E91369F96532E70F
Displayed name (2S)-2-azaniumyl-4-methylpentanoate
Canonical IUPAC name (2S)-2-azanyl-4-methyl-pentanoic acid
Formula C6H13NO2
Molecular weight 131.17
Charge 0
Number of atoms 22
SMILES [C@@H]([NH3+])(C([O-])=O)CC(C)C
PubChem CID 6106
CAS RN 61-90-5
Other names (2S)-2-azaniumyl-4-methylpentanoate • (2S)-2-azaniumyl-4-methyl-pentanoate • (2S)-2-ammonio-4-methylpentanoate • (2S)-2-ammonio-4-methyl-valerate • ZINC03645145

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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