| Package ID: 130 | |
| 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. | |
Chemical structure |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | SAMPL4_001_2.itp | 4989a0dea1573326517275e570ffb00c125f687f |
| Structure | SAMPL4_001_2.pdb | f026ee5cbeb8c6f1599e155879b1ca4959e32e3f |
Compound details |
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| 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 |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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
"Cut It Deep and Cut It Wide" (The Walkabouts)
