Package name: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

Package ID: 1444
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:16
Modified at 2016-09-03 23:07:16

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 23:07:16 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GAE-neutral.itp 78e4aca7bacb9d7c1fb314a44ae4ae8fd5d1eda6
Structure GAE-neutral.pdb baf3a16cd3048c5f33a8cfc309abcf883dfecde7

Compound details
Ligand code GAE
Molecule identifier 3A26C92227CD9F82
Displayed name (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
Canonical IUPAC name (2S,3R,4S,5R)-2,3,4,5-tetrakis(oxidanyl)hexanedioic acid
Formula C6H10O8
Molecular weight 210.14
Charge 0
Number of atoms 24
SMILES C(=O)(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C(=O)O)O
PubChem CID 3037582
CAS RN 526-99-8
Other names (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid • (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyadipic acid • (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid • CHEBI:30852 • Galactarsaeure • Galaktarsaeure • Mucinsaeure • Schleimsaeure • acido galactarico • acido mucico • meso-galactaric acid • 84660_FLUKA • M89617_ALDRICH • Tetrahydroxyhexanedioic 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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