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

Package ID: 1759
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:00
Modified at 2016-09-03 23:08:00

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 23:08:00 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LGT-neutral.itp 0e7c77ac1d092816164ee6b85a5eea468e3292e7
Structure LGT-neutral.pdb ecafed0a2a266a0776a87016a9716d22d5081c58

Compound details
Ligand code LGT
Molecule identifier 2AD6665D2054A4E7
Displayed name (2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
Canonical IUPAC name (2S,3R,4R,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 5460673
CAS RN —
Other names (2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid • (2S,3R,4R,5R)-2,3,4,5-tetrahydroxyadipic acid • (2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid • CHEBI:47537 • L-GLUCARIC ACID • LGT

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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