| Package ID: 970 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:06:12 |
| Modified at | 2016-09-03 23:06:12 |
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 | BUA-neutral.itp | 84c6784fd7343afd14cd3273520afa33f6603969 |
| Structure | BUA-neutral.pdb | 43ef03bc5a6b082141dbd355e77930321823a3b9 |
Compound details |
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| Ligand code | BUA |
| Molecule identifier | 1812CFA204608CA8 |
| Displayed name | butanoic acid |
| Canonical IUPAC name | butanoic acid |
| Formula | C4H8O2 |
| Molecular weight | 88.11 |
| Charge | 0 |
| Number of atoms | 14 |
| SMILES | C(=O)(O)CCC |
| PubChem CID | 264 |
| CAS RN | 107-92-6 |
| Other names | butanoic acid • butyric acid • 107-92-6 • ethylacetic acid • propylformic acid • Bio1_000444 • NCIMech_000707 • Bio1_001422 • LS-443 • CH3-[CH2]2-COOH • CHEBI:30772 • butoic acid • BUA • C00246 • LMFA01010004 • nchembio.2007.56-comp6 • 19215_FLUKA • NCI60_001424 • AIDS-096140 • AIDS096140 • W222100_ALDRICH • W222119_ALDRICH • Butyrate, sodium salt • Bio1_000933 • B103500_ALDRICH • 1-Butyric acid • Butanic acid • Buttersaeure • NSC8415 • WLN: QV3 • n-Butanoic acid • n-Butyric acid • InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6 • 4-02-00-00779 (Beilstein Handbook Reference) • AI3-15306 • BRN 0906770 • Buttersaeure [German] • Butyric acid (natural) • Butyric acid [UN2820] [Corrosive] • CCRIS 6552 • EINECS 203-532-3 • FEMA No. 2221 • FEMA Number 2221 • HSDB 940 • Kyselina maselna [Czech] • NSC 8415 • UN2820 • Butyric acid [UN2820] [Corrosive] • 1-propanecarboxylic acid • 2-butanoate • BUTYRIC_ACID • butanoate |
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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