| Package ID: 363 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:04:52 |
| Modified at | 2016-09-03 23:04:52 |
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 | 0L1-neutral.itp | a37d423009b744cccaf8abc0c1a2f6efd7ea7dc3 |
| Structure | 0L1-neutral.pdb | d2e7728132c64e3866d79819023da6003136a8e9 |
Compound details |
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| Ligand code | 0L1 |
| Molecule identifier | 936C301D55434BFD |
| Displayed name | hexanedioic acid |
| Canonical IUPAC name | hexanedioic acid |
| Formula | C6H10O4 |
| Molecular weight | 146.14 |
| Charge | 0 |
| Number of atoms | 20 |
| SMILES | OC(=O)CCCCC(=O)O |
| PubChem CID | 196 |
| CAS RN | 124-04-9 |
| Other names | hexanedioic acid • adipic acid • 25666-61-9 • 124-04-9 • NCIOpen2_001004 • AIDS017696 • Adipinsaeure • 09582_FLUKA • LS-690 • CHEBI:30832 • NCGC00091345-01 • W201103_ALDRICH • C06104 • NCIOpen2_001222 • ADI-PURE high purity adipic acid • LMFA01170048 • 4-02-00-01956 (Beilstein Handbook Reference) • AI3-03700 • Acide adipique [French] • Adipinsaure [German] • BRN 1209788 • CCRIS 812 • EINECS 204-673-3 • FEMA No. 2011 • FEMA Number 2011 • HSDB 188 • Kyselina adipova [Czech] • NSC 7622 • A26357_ALDRICH • ADI-PURE LGA adipic acid • ST5214430 • 1,6-HEXANE-DIOIC ACID • InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10 • 02130_FLUKA • 27635_RIEDEL • 1,4-Butanedicarboxylic acid • 1,6-Hexanedioic acid • Acifloctin • Acinetten • Adilactetten • Adipinic acid • Kyselina adipova • Molten adipic acid • NSC7622 • WLN: QV4VQ • nchembio815-comp1a • AIDS-017696 |
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
"History has expired" (PubMed Central)
