| Package ID: 1987 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:31 |
| Modified at | 2016-09-03 23:08:31 |
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 | NBU.itp | 3ac6909d0506c14ac3ef88c5b97a8f2c7bf69f73 |
| Structure | NBU.pdb | 324c596705dbc1e6cfb36e92dc5086c941906b76 |
Compound details |
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| Ligand code | BUT |
| Molecule identifier | F488D82B00A10EC1 |
| Displayed name | BUTANE |
| Canonical IUPAC name | butane |
| Formula | C4H10 |
| Molecular weight | 58.12 |
| Charge | 0 |
| Number of atoms | 14 |
| SMILES | CCCC |
| PubChem CID | 7843 |
| CAS RN | 106-97-8 |
| Other names | BUTANE • 106-97-8 • 68514-31-8 • 68527-17-3 • 68475-59-2 • 68551-21-3 • 68476-42-6 • EINECS 270-682-4 • Hydrocarbons, C4-5 • A 21 (lowing agent) • Butane [USAN] • Butane or butane mixtures [UN1011] [Flammable gas] • Butane, pure • Butanen [Dutch] • Butani [Italian] • Butyl hydride • CCRIS 2279 • Diethyl • EINECS 203-448-7 • HC 600 • HC 600 (hydrocarbon) • HSDB 944 • Methylethylmethane • R 600 • R 600 (alkane) • UN1011 • n-Butane • 443670_ALDRICH • Butanes, fuel for Micro Torch • NBU • 18921_FLUKA • BUTYL GROUP • SBU • SEC-BUTYL GROUP • Butane (NF) • D03186 • InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H • Alkanes, C3-4 • Butane-propane mixture • EINECS 270-653-6 • CHEBI:37808 • n-Butan • n-C4H10 • 494402_ALDRICH • EINECS 271-032-2 • Hydrocarbons, C1-4 • Mixed (C1-C4) gases from polymerization process • Mixed (C1-C4) hydrocarbons from absorber • Mixed (C1-C4) hydrocarbons from crude distillation • Mixed (C1-C4) hydrocarbons from thermal cracking |
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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