Package name: (2R,3S)-2-azaniumyl-3-hydroxybutanoate

Package ID: 1286
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:54
Modified at 2016-09-03 23:06:54

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 23:06:54 | Modified at 2016-09-03 23:06:54 | [download zip]
Type Description Hash (SHA1)
Topology DTH-ion-1.itp c2a3da595d9f0019d2ab04f01bf04385e9adf2b1
Structure DTH-ion-1.pdb e8373acec75655af2297ba672ccf946db0db13f4

Compound details
Ligand code DTH
Molecule identifier 6CF729915021CE76
Displayed name (2R,3S)-2-azaniumyl-3-hydroxybutanoate
Canonical IUPAC name (2R,3S)-2-azanyl-3-oxidanyl-butanoic acid
Formula C4H9NO3
Molecular weight 119.12
Charge 0
Number of atoms 17
SMILES [C@H]([NH3+])(C([O-])=O)[C@@H](O)C
PubChem CID 69435
CAS RN 632-20-2
Other names (2R,3S)-2-azaniumyl-3-hydroxybutanoate • (2R,3S)-2-azaniumyl-3-hydroxy-butanoate • (2R,3S)-2-ammonio-3-hydroxybutanoate • (2R,3S)-2-ammonio-3-hydroxy-butyrate • ZINC01747073

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

Actions
Documentation
Support

"Why Do *You* Use Constraints ?" (H.J.C. Berendsen)