| Package ID: 510 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:11 |
| Modified at | 2016-09-03 23:05:11 |
Abstract | |
| The topology was generated using MOL2FF. | |
Chemical structure |
|
General view |
Detailed view
|
References |
|
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 | 2OG-neutral.itp | 7afe01dfea59832355e9d26b301e273958a482f8 |
| Structure | 2OG-neutral.pdb | 4c2f5ab0bc6964aff1a3181892d2dd8fcb4598ae |
Compound details |
|
| Ligand code | 2OG |
| Molecule identifier | 55AB30D3FC78C19F |
| Displayed name | 2-Oxopentanedioic acid |
| Canonical IUPAC name | 2-oxidanylidenepentanedioic acid |
| Formula | C5H6O5 |
| Molecular weight | 146.10 |
| Charge | 0 |
| Number of atoms | 16 |
| SMILES | OC(=O)CCC(C(=O)O)=O |
| PubChem CID | 51 |
| CAS RN | 328-50-7 |
| Other names | 2-Oxopentanedioic acid • 4-oxopent-2-ynedioic acid • 2-ketoglutaric acid • 4-ketopent-2-ynedioic acid • 27175-99-1 • 86248-59-1 • 328-50-7 • 34410-46-3 • 997-43-3 • NChemBio.2007.20-comp12 • NCI17391 • NCGC00090946-01 • alpha-Ketoglutaric acid alpha • NCIStruc1_001710 • NCI60_001411 • 2-OXO-GLUTARIC ACID • Pentanedioic acid, 2-oxo- (9CI) • 2-KETOGLUTARATE • nchembio816-comp3 • 2-oxoglutaric acid • 2-oxopentanedionate • 2-oxopentanedionic acid • alpha-ketoglutaric acid • alpha-oxoglutarate • ketoglutarate • alpha-keto-Glutaric acid • .alpha.-Ketoglutaric acid • .alpha.-Oxoglutaric acid • 2-Oxo-1,5-pentanedioic acid • Alphaketoglutaric acid • GLUTARIC ACID, ALPHA KETO • Glutaric acid, 2-oxo- • NSC17391 • Pentanedioic acid, 2-oxo- • STK002174 • 2-OXYGLUTARIC ACID • AKG • alpha-Oxopentanedioic acid • NChemBio.2007.21-comp7 • NCIStruc2_000215 • K1750_SIAL • nchembio856-comp1 • 2OG • CHEBI:30915 • C00026 • Oxoglutaric acid • K1128_SIGMA • NCGC00013225 • NSC-17391 • InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10 • AI3-26938 • Bis(L-arginin)-2-oxoglutarat • EINECS 206-330-3 • Glutaric acid, 2-oxo- (8CI) • NSC 17391 • alpha-Oxoglutaric acid |
License |
||
| 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
"Art For Arts Sake, Money For Gods Sake" (10 CC)
