| Package ID: 2242 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:09:07 |
| Modified at | 2016-09-03 23:09:07 |
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 | PPI-neutral.itp | beebaaa5621bb9232eed74b6af01a80c7c972b17 |
| Structure | PPI-neutral.pdb | 70b09d8c7d86070e667ab28c937b7e05355823ef |
Compound details |
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| Ligand code | PPI |
| Molecule identifier | 311D28896E919AE4 |
| Displayed name | Propanoic acid |
| Canonical IUPAC name | propanoic acid |
| Formula | C3H6O2 |
| Molecular weight | 74.08 |
| Charge | 0 |
| Number of atoms | 11 |
| SMILES | C(=O)(O)CC |
| PubChem CID | 1032 |
| CAS RN | 79-09-4 |
| Other names | Propanoic acid • propionic acid • 68990-37-4 • 79-09-4 • 3349-08-4 • 68937-68-8 • 784139-72-6 • Propkorn • Propionic acid solution • 537047_ALDRICH • Toxi-Check • 2-Arylpropionate • Antischim B • 4-02-00-00695 (Beilstein Handbook Reference) • AI3-04167 • Acide propionique [French] • BRN 0506071 • C3 acid • CCRIS 6096 • Carboxyethane • Caswell No. 707 • EINECS 201-176-3 • EPA Pesticide Chemical Code 077702 • Ethanecarboxylic acid • FEMA No. 2924 • FEMA Number 2924 • HSDB 1192 • Kyselina propionova [Czech] • Luprosil • Metacetonic acid • Methyl acetic acid • Monoprop • Propionic acid (natural) • Propionic acid [UN1848] [Corrosive] • Propionic acid grain preserver • Propionoic acid • Prozoin • Pseudoacetic acid • Sentry grain preserver • Tenox P grain preservative • UN1848 • Propionsaeure • CH3-CH2-COOH • Propionic acid (NF) • Propanyl acid • W292419_ALDRICH • PPI • LMFA01010003 • InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5 • acide propanoique • P5561_SIGMA • ST5213883 • 49916_FLUKA • AI3-26111 • propioic acid • C00163 • (C3-C24) Fatty acids • propoic acid • Fatty acids, C3-24 • Adofeed • P1386_SIAL • CHEBI:30768 • 81910_FLUKA • 402907_SIAL • 94425_FLUKA • Propanoic acid (9CI) • Higher fatty acid • Long-chain fatty acid • ethylformic acid • methylacetic acid • Propcorn • acide propionique • 442769_SUPELCO • Propionic acid (6CI,8CI) • D02310 • Acid C-3 • W292400_ALDRICH • EINECS 273-079-4 • Top distillation cut by-product acids, monobasic (C1-C5) • EINECS 273-598-6 • Propanoic acid, nickel(2+) salt • 02717_FLUKA • EINECS 222-102-6 • Nickel(2+) propionate • LS-1771 • Carboxylic acids, C1-5 • Propionate standard for IC |
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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