| Package ID: 1495 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:23 |
| Modified at | 2016-09-03 23:07:23 |
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 | GUA-neutral.itp | c9b3f7b2f1a4ac7cba21415340f8efac92693e0d |
| Structure | GUA-neutral.pdb | f26a2a7cd2c03c2ac5d4acf46dbcd65e868a5a86 |
Compound details |
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| Ligand code | GUA |
| Molecule identifier | A2D8AFD926B4CDF7 |
| Displayed name | Pentanedioic acid |
| Canonical IUPAC name | pentanedioic acid |
| Formula | C5H8O4 |
| Molecular weight | 132.12 |
| Charge | 0 |
| Number of atoms | 17 |
| SMILES | OC(=O)CCCC(=O)O |
| PubChem CID | 743 |
| CAS RN | 110-94-1 |
| Other names | Pentanedioic acid • Glutaric acid • 68937-69-9 • 8065-59-6 • 110-94-1 • 68603-87-2 • (C4-C6) Dibasic acids • 49660_FLUKA • LMFA01170046 • GLUTARATE • InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9 • Carboxylic acids, C6-18 and C5-15-di- • EINECS 273-081-5 • EINECS 271-678-5 • GUA • 4-02-00-01934 (Beilstein Handbook Reference) • AI3-24247 • BRN 1209725 • EINECS 203-817-2 • HSDB 5542 • NSC 9238 • n-Pyrotartaric acid • CHEBI:17859 • Glutarsaeure • Carboxylic acids, di-, C4-6 • 1,5-Pentanedioic acid • NSC9238 • Pentandioic acid • WLN: QV3VQ • G3407_ALDRICH • 1,3-Propanedicarboxylic acid • C00489 |
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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