| Package ID: 1449 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:17 |
| Modified at | 2016-09-03 23:07:17 |
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 | GBL.itp | faab887e990f742e4dc44307d1a97d55013d3104 |
| Structure | GBL.pdb | 49c49ce680d809e732bb15d3292b2e7bab3ab59a |
Compound details |
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| Ligand code | GBL |
| Molecule identifier | 4C6D9F2EC80845E1 |
| Displayed name | oxolan-2-one |
| Canonical IUPAC name | oxolan-2-one |
| Formula | C4H6O2 |
| Molecular weight | 86.09 |
| Charge | 0 |
| Number of atoms | 12 |
| SMILES | O=C1OCCC1 |
| PubChem CID | 7302 |
| CAS RN | 96-48-0 |
| Other names | oxolan-2-one • tetrahydrofuran-2-one • 2-tetrahydrofuranone • 187997-16-6 • 96-48-0 • Dihydro-2-furanone • NCI-C55878 • NSC4592 • Tetrahydro-2-furanone • WLN: T5OVTJ • 1,4-Lactone • C01770 • ZINC04658567 • BUTANOIC ACID,4-HYDROXY,LACTONE GAMMA-BUTYROLACTONE • Alpha-Butyrolactone • InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H • Gamma-Lactone 4-hydroxybutyric acid • GBL • dihydrofuran-2(3H)-one • W329118_ALDRICH • 1,4-Butyrolactone • 1-Oxacyclopentane-2-one • 2-Oxolanone • 3-Hydroxybutyric acid lactone • AI3-28121 • Agrisynth BLO • Butanoic acid, 4-hydroxy-, gamma-lactone • Butyric acid, 4-hydroxy-, gamma-lactone • C-1070 • CCRIS 2924 • Caswell No. 132B • EINECS 202-509-5 • EPA Pesticide Chemical Code 122303 • FEMA No. 3291 • HSDB 4290 • NSC 4592 • No Go • gamma-6480 • gamma-BL • gamma-Butyrolactone • gamma-Butyrolactone (natural) • gamma-Hydroxybutyric acid cyclic ester • gamma-Hydroxybutyric acid lactone • gamma-Hydroxybutyrolactone • B103608_ALDRICH • Gamma-Lactone 4-hydroxy-butyric acid • LS-2010 • c0033 • Gamma-Lactone 4-hydroxybutanoic acid • Gamma-Lactone 4-hydroxy-butanoic acid • 2-Oxotetrahydrofuran • CHEBI:42639 • Dihyro-2-furanone • Gamma-Butanolactone • .alpha.-Butyrolactone • .gamma.-6480 • .gamma.-BL • .gamma.-Butyrolactone • .gamma.-Hydroxybutyric acid cyclic ester • .gamma.-Hydroxybutyric acid lactone • .gamma.-Hydroxybutyrolactone • 1,2-Butanolide • 1,4-Butanolide • 2(3H)-Furanone, dihydro- • 4-Butanolide • 4-Butyrolactone • 4-Deoxytetronic acid • 4-Hydroxybutanoic acid lactone • 4-Hydroxybutanoic acid, .gamma.-lactone • 4-Hydroxybutyric acid lactone • 4-Hydroxybutyric acid, .gamma.-lactone • BLO • BLON • Butanoic acid, 4-hydroxy-, .gamma.-lactone • Butyric acid lactone • Butyric acid, 4-hydroxy-, .gamma.-lactone • Butyrolactone • Butyryl lactone • Butyrylactone • Dihydro-2(3H)-furanone |
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
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