Package name: (2S,3R)-2-amino-3-hydroxybutanedioic acid

Package ID: 898
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:03
Modified at 2016-09-03 23:06:03

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 23:06:03 | Modified at 2016-09-03 23:06:03 | [download zip]
Type Description Hash (SHA1)
Topology BH2-neutral.itp 2707dfb86f381ef505269fcdaad9c50a5994f6b9
Structure BH2-neutral.pdb 7085237b56f3e19bff2ce3a54a56062caceeee6f

Compound details
Ligand code BH2
Molecule identifier F1E8B3D80A036E2D
Displayed name (2S,3R)-2-amino-3-hydroxybutanedioic acid
Canonical IUPAC name (2S,3R)-2-azanyl-3-oxidanyl-butanedioic acid
Formula C4H7NO5
Molecular weight 149.10
Charge 0
Number of atoms 17
SMILES N[C@H](C(=O)O)[C@H](C(=O)O)O
PubChem CID 14463
CAS RN —
Other names (2S,3R)-2-amino-3-hydroxybutanedioic acid • (2S,3R)-2-amino-3-hydroxy-butanedioic acid • (2S,3R)-2-amino-3-hydroxy-succinic acid • 1186-90-9 • (3R)-3-hydroxy-L-aspartic acid • CHEBI:17576 • L-erythro-beta-hydroxyaspartic acid • ASPARTIC ACID, 3-HYDROXY-, (erythro)- • Aspartic acid, L-threo-beta-hydroxy- • erythro-beta-Hydroxyaspartic 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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