| Package ID: 2348 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:09:23 |
| Modified at | 2016-09-03 23:09:23 |
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 | SAL-neutral.itp | 44d9703ef27246efb3986e043905796740da861d |
| Structure | SAL-neutral.pdb | 96d4e50fe95d2f4fedf18cd8cee169754dfc56d9 |
Compound details |
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| Ligand code | SAL |
| Molecule identifier | 7939CF0317BCCE35 |
| Displayed name | 2-Hydroxybenzoic acid |
| Canonical IUPAC name | 2-oxidanylbenzoic acid |
| Formula | C7H6O3 |
| Molecular weight | 138.12 |
| Charge | 0 |
| Number of atoms | 16 |
| SMILES | OC(=O)C1=C(O)C=CC=C1 |
| PubChem CID | 338 |
| CAS RN | 69-72-7 |
| Other names | 2-Hydroxybenzoic acid • 7681-06-3 • 8052-31-1 • 69-72-7 • Benzoic acid, 2-hydroxy- • NSC180 • Phenol-2-carboxylic acid • Psoriacid-S-Stift • Retarder W • Rutranex • Salicylic acid collodion • Salicylic acid, tech. • Salonil • WLN: QVR BQ • STK258681 • CHEBI:16914 • K 537 • 84210_FLUKA • UPCMLD-DP126:001 • Acido salicilico [Italian] • Caswell No. 731 • SAL • CPD-110 • 27301_SIAL • o-hydroxybenzoic acid • SMP2_000145 • salicylic acid • C00805 • S7401_SIGMA • to_000004 • MLS000069653 • SMR000059163 • DivK1c_000301 • S8519_SIGMA • Salicylic acid-ring-UL-14C • 54-21-7 (SODIUM SALT) • AIDS-006789 • AIDS006789 • Occlusal • Spectrum_000948 • BENZOIC ACID,2-HYDROXY SALICYLIC ACID • Oprea1_040343 • W398500_ALDRICH • 247588_SIAL • NCGC00159447-02 • D00097 • Salicylic acid (JP15/USP) • Salicylic acid (TN) • 2-Carboxyphenol • 2-Hydroxybenzenecarboxylic acid • AI3-02407 • Acido o-idrossibenzoico [Italian] • S5922_SIGMA • Acidum salicylicum • BRN 0774890 • CCRIS 6714 • KBio1_000301 • Compound w • Domerine • Duofilm • Duoplant • EINECS 200-712-3 • EPA Pesticide Chemical Code 076602 • Freezone • HSDB 672 • Ionil • Ionil-Plus • Keralyt • Kyselina 2-hydroxybenzoova [Czech] • Kyselina salicylova [Czech] • NSC 180 • Orthohydroxybenzoic acid • Salicylic acid & Sulfur Soap • Salicylic acid [USAN:JAN] • Salicylic acid soap • Saligel • Sebucare • Sebulex • Stri-Dex • Trans-Ver-Sal • Verrugon • o-Carboxyphenol • KBioSS_001428 • 105910_ALDRICH • NCGC00159447-04 • KBio2_001428 • KBio2_003996 • KBio2_006564 • Advanced Pain Relief Callus Removers • Advanced Pain Relief Corn Removers • Benzoic acid, 2-hydroxy- (9CI) • CMC_13852 • Clear away Wart Remover • Dr. Schollprimes Callus Removers • Dr. Schollprimes Corn Removers • Dr. Schollprimes Wart Remover Kit • Duofil Wart Remover • Ionil Plus • IDI1_000301 • Salicylic acid (6CI,8CI) • SGCUT00012 • NINDS_000301 • InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10 |
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
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