Package name: (2S)-2-hydroxy-2-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]acetic acid

Package ID: 1492
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:23
Modified at 2016-09-03 23:07:23

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 23:07:23 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GTK-neutral.itp 3f88a2658872f97e34c51b0605408f3bc2410d46
Structure GTK-neutral.pdb d42099015e92693f76b9dfb53722dad890a2993d

Compound details
Ligand code GTK
Molecule identifier 41EB28FD26611B6E
Displayed name (2S)-2-hydroxy-2-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]acetic acid
Canonical IUPAC name (2S)-2-oxidanyl-2-[(2R,3R,4R,5R)-3,4,5-tris(oxidanyl)oxolan-2-yl]ethanoic acid
Formula C6H10O7
Molecular weight 194.14
Charge 0
Number of atoms 23
SMILES C(=O)(O)[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O
PubChem CID 446683
CAS RN —
Other names (2S)-2-hydroxy-2-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]acetic acid • (2S)-2-hydroxy-2-[(2R,3R,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]acetic acid • (2S)-2-hydroxy-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-tetrahydrofuranyl]acetic acid • (2S)-2-hydroxy-2-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]ethanoic 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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