Package name: (2S,3S)-2,3-dihydroxybutanedioic acid

Package ID: 2442
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:37
Modified at 2016-09-03 23:09:37

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 23:09:37 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TAR-neutral.itp 87c7a63820ce0493999b293679915fdda83f7fe6
Structure TAR-neutral.pdb f7c8dab690609059ecbd0899058dc03d9dc46d41

Compound details
Ligand code TAR
Molecule identifier 4B8CA5295A51B08D
Displayed name (2S,3S)-2,3-dihydroxybutanedioic acid
Canonical IUPAC name (2S,3S)-2,3-bis(oxidanyl)butanedioic acid
Formula C4H6O6
Molecular weight 150.09
Charge 0
Number of atoms 16
SMILES C(=O)(O)[C@@H](O)[C@@H](C(=O)O)O
PubChem CID 439655
CAS RN 147-71-7
Other names (2S,3S)-2,3-dihydroxybutanedioic acid • 147-71-7 • D(-)-TARTARIC ACID • C02107 • 95320_FLUKA • NCIStruc2_000222 • (-)-Tartaric acid • (2S,3S)-Tartaric acid • 95330_FLUKA • (2S,3S)-(−)-Tartaric acid • 483796_ALDRICH • D-(−)-Tartaric acid • D-Tartrate • NCGC00014424 • NSC-155080 • T206_ALDRICH • NCIStruc1_000172 • Tar • (S,S)-Tartaric acid • T400_ALDRICH • (S,S)-Tartrate • (-)-Weinsaeure • CHEBI:15672 • D-threaric acid • Linksweinsaeure • 03918_FLUKA • DL-2,3-Dihydroxybutanedioic acid • D-Tartaric acid • NCI155080

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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