Package name: (2S,3R)-butane-1,2,3,4-tetrol

Package ID: 1949
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:26
Modified at 2016-09-03 23:08:26

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 23:08:26 | Modified at 2016-09-03 23:08:26 | [download zip]
Type Description Hash (SHA1)
Topology MRY.itp 902a220111aec98dbb8a6fc04d1d89cf9385e0ff
Structure MRY.pdb 7e412033246dc4abd141061f2db997dfebbaffdc

Compound details
Ligand code MRY
Molecule identifier 74FC299072EC48AC
Displayed name (2S,3R)-butane-1,2,3,4-tetrol
Canonical IUPAC name (2S,3R)-butane-1,2,3,4-tetrol
Formula C4H10O4
Molecular weight 122.12
Charge 0
Number of atoms 18
SMILES OC[C@@H](O)[C@@H](O)CO
PubChem CID 222285
CAS RN 149-32-6
Other names (2S,3R)-butane-1,2,3,4-tetrol • ZINC00895274 • (2R,3S)-butane-1,2,3,4-tetrol • CHEBI:17113 • erythro-tetritol • InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H • butane-1,2,3,4-tetrol • ERYTHRITOL (D) • E7500_SIGMA • i-Erythritol • meso-1,2,3,4-Tetrahydroxybutane • ZINC00895268 • 1,2,3,4-butanetetrol • 1,2,3,4-Butanetetrol, (R*,S*)- • 1,2,3,4-Tetrahydroxybutane • Butanetetrol • MRY • Erythritol, meso- • NSC8099 • WLN: Q1YQYQ1Q

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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