| Package ID: 2368 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:09:26 |
| Modified at | 2016-09-03 23:09:26 |
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 | SHF-neutral.itp | 7a1f653c72417531b062cd6b216706b5c5934b92 |
| Structure | SHF-neutral.pdb | 896a71915413979d5111aa3ee56e56c94cd77b3c |
Compound details |
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| Ligand code | SHF |
| Molecule identifier | 4D75F825DCAFFF3F |
| Displayed name | 4-Oxopentanoic acid |
| Canonical IUPAC name | 4-oxidanylidenepentanoic acid |
| Formula | C5H8O3 |
| Molecular weight | 116.12 |
| Charge | 0 |
| Number of atoms | 16 |
| SMILES | C(=O)(O)CCC(=O)C |
| PubChem CID | 11579 |
| CAS RN | 123-76-2 |
| Other names | 4-Oxopentanoic acid • 4-Ketovaleric acid • 123-76-2 • PENTANOIC ACID,4-OXO MFC5 H8 O3 • 4-oxo-pentanoic acid • LMFA01060006 • Laevulinsaeure • ST5213942 • .beta.-Acetylpropionic acid • .gamma.-Ketovaleric acid • 3-Acetylpropionic acid • 4-Oxovaleric acid • Acetopropionic acid • LEVA • Laevulinic acid • Levulic acid • Levulinic acid • NSC3716 • Pentanoic acid, 4-oxo- • Propionic acid, 3-acetyl- • Usaf cz-1 • VALERIC ACID, 4-OXO-(LEVULINIC ACID) • Valeric acid, 4-oxo- • WLN: QV2V1 • AIDS-017682 • AIDS017682 • 3-Acetylpropionsaeure • 3-Ketobutane-1-carboxylic acid • 4-03-00-01560 (Beilstein Handbook Reference) • 4-Oxopentansaeure • AI3-03377 • Acidum laevulinicum • BRN 0506796 • EINECS 204-649-2 • FEMA No. 2627 • Laevulic acid • Levulinsaeure • NSC 3716 • Pentanoic acid, 4-oxo • beta-Acetylpropionic acid • gamma-Ketovaleric acid • CHEBI:45630 • InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8 |
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
"Confirmed" (Star Trek)
