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

Package ID: 2763
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:29
Modified at 2016-09-03 23:10:29

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:29 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_001_1.itp 3f66090853221873d9bec6d928dd7689c88950e8
Topology SAMPL4_001_1.top 8cda132a1330a1f14d31939bb48b0d22f5e83710
Structure SAMPL4_001_1.pdb 2ef72df8ac0b91d84c447bc21bdbc1527ff1fc46

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 Antechamber/ACPYPE