Package name: (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate

Package ID: 1542
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:30
Modified at 2016-09-03 23:07:30

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 23:07:30 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HL2-ion-1.itp fcb3eeab9c7c28110df6e572fa80a3c5c126ec47
Structure HL2-ion-1.pdb 112b93fc85691e09ee6e2a1731bba3f4849977a8

Compound details
Ligand code HL2
Molecule identifier 8EEABC529AAF3ECF
Displayed name (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate
Canonical IUPAC name (2S,3R)-2-azaniumyl-4-methyl-3-oxidanyl-pentanoate
Formula C6H13NO3
Molecular weight 147.17
Charge 0
Number of atoms 23
SMILES [C@@H]([NH3+])(C(=O)[O-])[C@H](O)C(C)C
PubChem CID 6994742
CAS RN 10148-71-7
Other names (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate • (2S,3R)-2-azaniumyl-3-hydroxy-4-methyl-pentanoate • (2S,3R)-2-ammonio-3-hydroxy-4-methylpentanoate • (2S,3R)-2-ammonio-3-hydroxy-4-methyl-valerate • 10148-71-7 • ZINC01715387

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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