| Package ID: 848 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:56 |
| Modified at | 2016-09-03 23:05:56 |
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 | AZ1-neutral.itp | 2b13172db99ba974683b2d6c27f29086376fd041 |
| Structure | AZ1-neutral.pdb | c359dc315dd0217170d043698a3196238fd54cb8 |
Compound details |
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| Ligand code | AZ1 |
| Molecule identifier | 0B8BD7BD691C4581 |
| Displayed name | Nonanedioic acid |
| Canonical IUPAC name | nonanedioic acid |
| Formula | C9H16O4 |
| Molecular weight | 188.22 |
| Charge | 0 |
| Number of atoms | 29 |
| SMILES | OC(=O)CCCCCCCC(=O)O |
| PubChem CID | 2266 |
| CAS RN | 123-99-9 |
| Other names | Nonanedioic acid • Azelaic acid • 32733-99-6 • 123-99-9 • 26776-28-3 • 27825-99-6 • Lepargylic acid • NSC19493 • NCGC00093565-02 • MLS000069659 • 246379_ALDRICH • Lopac0_000051 • Spectrum_000057 • SDCCGMLS-0066619.P001 • LMFA01170054 • Finevin • A96150_ALDRICH • NCGC00093565-06 • Spectrum4_000401 • SPECTRUM1500648 • Finacea (TN) • SH-441 • KBioSS_000437 • AIDS-002603 • AIDS002603 • AGN-191861 • EU-0100051 • Lopac-246379 • NCGC00014993-01 • Skinoren • Poly(azelaic anhydride) • KBio2_005573 • IDI1_000532 • 1,7-Heptanedicarboxylic acid • C08261 • 458317_ALDRICH • NCGC00093565-03 • NINDS_000532 • KBioGR_000662 • KBio2_000437 • Skinorem • KBio2_003005 • AZ1 • Azelaic polyanhydride • Nonanedioic acid, homopolymer • Polyazelaic anhydride • Azelaic acid (USAN) • SMR000059164 • Spectrum2_000995 • Spectrum3_000278 • KBio1_000532 • LS-22779 • Azelaic acid polyanhydride • ZK-62498 • NCGC00093565-04 • BSPBio_001756 • Azelex (TN) • SPBio_001089 • Spectrum5_001304 • D03034 • 4-02-00-02055 (Beilstein Handbook Reference) • AI3-06299 • Acide azelaique [French] • Acido azelaico [Spanish] • Acidum azelaicum [Latin] • Azelaic acid [USAN:INN] • Azelex • BRN 1101094 • EINECS 204-669-1 • Finacea • NSC 19493 • ZK 62498 • KBio3_001256 • DivK1c_000532 • 1,9-Nonanedioic acid • Anchoic acid • Azelaic acid, technical grade • Emerox 1110 • Emerox 1144 • Heptanedicarboxylic acid |
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
"Step On the Brakes" (2 Unlimited)
