| Package ID: 785 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:48 |
| Modified at | 2016-09-03 23:05:48 |
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 | AIN-neutral.itp | 2062d7ab1c2131b622fe2345413dfeefbb28dc7d |
| Structure | AIN-neutral.pdb | c10cd20d92d4b8cf6a17a32c47b29d57699a08d3 |
Compound details |
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| Ligand code | AIN |
| Molecule identifier | 045DA3288E1A0233 |
| Displayed name | 2-acetyloxybenzoic acid |
| Canonical IUPAC name | 2-acetyloxybenzoic acid |
| Formula | C9H8O4 |
| Molecular weight | 180.16 |
| Charge | 0 |
| Number of atoms | 21 |
| SMILES | C1(=C(OC(=O)C)C=CC=C1)C(=O)O |
| PubChem CID | 2244 |
| CAS RN | 50-78-2 |
| Other names | 2-acetyloxybenzoic acid • 2-Acetoxybenzoic acid • 50-78-2 • 11126-35-5 • 11126-37-7 • 2349-94-2 • 26914-13-6 • 98201-60-6 • NCGC00090977-04 • KBioSS_002272 • SBB015069 • Aspirin (JP15/USP) • D00109 • Easprin (TN) • 2-(Acetyloxy)benzoic acid • 2-Carboxyphenyl acetate • A.S.A. • A.S.A. Empirin • AC 5230 • Acenterine • Acesal • Aceticyl • Acetilum acidulatum • Acetisal • Acetonyl • Acetophen • Acetosal • Acetosalic acid • Acetosalin • Acetylin • Acetylsal • Acetylsalicylsaure • Acide acetylsalicylique • Acidum acetylsalicylicum • Acisal • Acylpyrin • Adiro • Asagran • Aspec • Aspergum • Aspirdrops • Aspirine • Aspro • Asteric • Benaspir • Benzoic acid, 2-(acetyloxy)- • Bi-prin • Bialpirina • Cemirit • Claradin • Clariprin • Colfarit • Decaten • Dolean pH 8 • Duramax • ECM • Ecolen • Ecotrin • Empirin • Endydol • Entericin • Enterophen • Enterosarein • Enterosarine • Extren • Globentyl • Globoid • Helicon • Idragin • Levius • Measurin • Micristin • NSC27223 • Neuronika • Novid • O-Acetylsalicylic acid • Pharmacin • Pirseal • Polopiryna • Premaspin • Rheumintabletten • Rhodine • Rhonal • S-211 • SP 189 • Salacetin • Salcetogen • Saletin • Salicylic acid acetate • Salicylic acid, acetate • Solfrin • Solprin acid • Spira-Dine • St. Joseph • Temperal • Triple-sal • WLN: QVR BOV1 • XAXA • Yasta • component of Ascodeen-30 • component of Coricidin • component of Darvon with A.S.A • component of Persistin • component of Robaxisal • component of Synirin • component of Zactirin • o-Acetoxybenzoic acid • o-Carboxyphenyl acetate • KBio3_002149 • 4-10-00-00138 (Beilstein Handbook Reference) • AI3-02956 • Acetilsalicilico • Acetol (VAN) • Acetylsalicylsaure [German] • Acetylsalycilic acid • Acide acetylsalicylique [French] • Acido O-acetil-benzoico [Italian] • Acido acetilsalicilico [Italian] • Acimetten • Anacin Maximum Strength • Aspirin [BAN:JAN] • Aspirina 03 • Aspro Clear • Axotal • BRN 0779271 • Bayer • Bayer Aspirin 8 Hour • Bayer Buffered • Bayer Childrenprimes Aspirin • Bayer Enteric 325 mg Regular Strength • Bayer Enteric 500 mg Arthritis Strength • Bayer Enteric 81 mg Adult Low Strength • Bayer Extra Strength Aspirin for Migraine Pain • Bayer Plus • Bialpirinia • CCRIS 3243 • Contrheuma retard • DEA No. 9804 • Delgesic • EINECS 200-064-1 • Easprin • Entrophen • HSDB 652 • Istopirin • Kapsazal • Kyselina 2-acetoxybenzoova [Czech] • Kyselina acetylsalicylova [Czech] • Medisyl • Micrainin • NSC 27223 • P-A-C Analgesic Tablets • Persistin • ASA • Rheumin tabletten • Robaxisal • Ronal • KBio3_002751 • NCGC00090977-05 • Solpyron • Soma Compound • St. Joseph Aspirin for Adults • Supac • KBio2_004293 • ZORprin • A3160_SIGMA • Spectrum3_001295 • AIDS-006788 • AIDS006788 • A2093_SIGMA • KBio2_002271 • KBio2_004839 • KBio2_007407 • Azetylsalizylsaeure • CHEBI:15365 • acide 2-(acetyloxy)benzoique • NCGC00090977-01 • InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12 • NCGC00090977-07 • SPBio_001838 • NCGC00090977-02 • component of A.S.A. Compound • component of A.S.A. and Codeine Compound • component of Ansemco 2 • component of Midol • component of Percobarb • component of Percodan • component of Phensal • Spectrum_001245 • KBio2_006861 • EU-0100038 • A5376_SIGMA • Spectrum5_000740 • KBio2_001725 • Spectrum2_001899 • KBioGR_002271 • Lopac0_000038 • KBio1_000555 • NSC406186 • KBioGR_000398 • NCI60_002222 • SPECTRUM1500130 • Lopac-A-5376 • NCGC00015067-01 • A6810_SIGMA • IDI1_000555 • NINDS_000555 • cMAP_000006 • 2-Acetoxybenzenecarboxylic acid • Acetylsalicylate • Acetylsalicylic acid • Aspirin • C01405 • DivK1c_000555 • Acetylsalicylsaeure • Asacard • Bay-e-4465 • Cardioaspirin • Nu-Seals Aspirin • MLS001066332 • SMR000059138 • KBioSS_001725 • Spectrum4_000099 • ACETYLSALICYLIC ACID, ASPIRIN • AIN |
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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