| Package ID: 1342 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:02 |
| Modified at | 2016-09-03 23:07:02 |
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 | ETA-neutral.itp | d8a95b1d6a3a557b667640c89c34aef855c56346 |
| Structure | ETA-neutral.pdb | 70574f5c785f27dde4cfda38f8ab87fb8c48ec49 |
Compound details |
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| Ligand code | ETA |
| Molecule identifier | 3762B6ACD5EC1C72 |
| Displayed name | 2-aminoethanol |
| Canonical IUPAC name | 2-azanylethanol |
| Formula | C2H7NO |
| Molecular weight | 61.08 |
| Charge | 0 |
| Number of atoms | 11 |
| SMILES | NCCO |
| PubChem CID | 700 |
| CAS RN | 141-43-5 |
| Other names | 2-aminoethanol • 9007-33-4 • 141-43-5 • NChemBio.2007.13-comp20 • NCGC00090789-01 • 07969_FLUKA • 2-Hydroxyethylamine • Aminoethanol • C00189 • 672130_ALDRICH • Aminopolyethylene glycol 5prime000 • O-(2-Aminoethyl)polyethylene glycol 5000 • 2-Amino ethanol • 02400_FLUKA • InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H • Etanolamina [Italian] • Aminopolyethylene glycol 3prime000 • O-(2-Aminoethyl)polyethylene glycol 3prime000 • CHEBI:16000 • 2-Ethanolamine • Envision Conditioner PDD 9020 • Ethanol, 2-amino • Ethanol, 2-amino- (8CI,9CI) • nchembio748-comp8 • beta-Aminoethyl alcohol beta-Ethanolamine • beta-Aminoethyl alcohol • Hydroxyethylamine • Ethanolamine solution • Ethanolamine or ethanolamine solutions [UN2491] [Corrosive] • 15014_RIEDEL • 1-Amino-2-hydroxyethane • 2-Amino-1-ethanol • 2-Aminoaethanol [German] • 2-Aminoetanolo [Italian] • 2-Hydroxyethanamine • AI3-24219 • Aethanolamin [German] • CCRIS 6260 • Caswell No. 426 • EINECS 205-483-3 • ETHANOL-AMINE • colamine • ethanolamine • monoethanolamine • Glycinol • Glycinol (monoethanolamine) • HSDB 531 • Kolamin [Czech] • Ethanol, 2-amino- • Monoaethanolamin [German] • Olamine • Thiofaco M-50 • UN2491 • USAF EK-1597 • Ethanolamine or ethanolamine solutions [UN2491] [Corrosive] • beta-Hydroxyethylamine • UN 2491 • c0594 • Ethylolamine • 398136_SIAL • 411000_ALDRICH • 00278_FLUKA • ETA • 2-aminoethan-1-ol • 2-aminoethyl alcohol • E0135_SIAL • beta-aminoethanol • beta-ethanolamine • D05074 • Monoethanolamine (NF) • EPA Pesticide Chemical Code 011601 • 671924_ALDRICH • Aminopolyethylene glycol 10000 • O-(2-Aminoethyl)polyethylene glycol 10000 • MEA (alcohol) |
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
"Just Give Me a Blip" (F. Black)
