Package name: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

Package ID: 129
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:24
Modified at 2016-09-03 23:03:24

Abstract

The topology was generated using MOL2FF, using the original OPLS-AA force field parameters, which corresponds to the protocol P1 from Beckstein et al. (J Comput Aided Mol Des, 2014, 28, 265-276).

Chemical structure
General view

 Detailed view

References
Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853
Comments:

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 23:03:24 | Modified at 2016-09-03 23:03:24 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_001_1.itp 55e0996712531ff49ee2b297e8b87e37bc788001
Structure SAMPL4_001_1.pdb f026ee5cbeb8c6f1599e155879b1ca4959e32e3f

Compound details
Ligand code MTL
Molecule identifier 46C8C97CC002539F
Displayed name (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
Canonical IUPAC name (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
Formula C6H14O6
Molecular weight 182.17
Charge 0
Number of atoms 26
SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
PubChem CID 6251
CAS RN 133-43-7
Other names (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol • 133-43-7 • 36413-61-3 • 5149-40-6 • 123897-58-5 • 75398-80-0 • 85085-15-0 • M9546_SIAL • Mannitol (USP) • LS-1588 • D-Mannitol (JP15) • D00062 • 63560_FLUKA • Osmitrol (TN) • MTL • M8429_SIAL • M4125_SIAL • CHEBI:16899 • 63559_FLUKA • M9647_SIAL • 63565_FLUKA • ZINC02041302 • EINECS 201-770-2 • 4-01-00-02841 (Beilstein Handbook Reference) • BRN 1721898 • CCRIS 369 • Cordycepic acid • Diosmol • EINECS 200-711-8 • HSDB 714 • Invenex • Isotol • Maniton-S • Manna sugar • Mannazucker • Mannidex • Mannigen • Mannistol • Mannit • Mannite • Mannitol (VAN) • Mannitol [USAN] • Mannitol, D- • Mannogem 2080 • Marine Crystal • NCI-C50362 • NSC 407017 • Osmitrol • Osmofundin • Osmosal • Resectisol • SDM No. 35 • AI3-19511 • 15719_RIEDEL • Mannidex 16700 • NSC 9256 • 33440_RIEDEL • M1902_SIGMA

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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