Package name: butan-1-amine

Package ID: 1826
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:09
Modified at 2016-09-03 23:08:09

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

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.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:09 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LYT-neutral.itp 740ce7c98b6c5cb26ca552991b5f9a4a30b17161
Structure LYT-neutral.pdb c6dc8460a78e08c056113b3ea4361cbe43ae11c7

Compound details
Ligand code LYT
Molecule identifier 81D867CE39B8B411
Displayed name butan-1-amine
Canonical IUPAC name butan-1-amine
Formula C4H11N
Molecular weight 73.14
Charge 0
Number of atoms 16
SMILES C(N)CCC
PubChem CID 8007
CAS RN 109-73-9
Other names butan-1-amine • Butylamine • 85404-21-3 • 109-73-9 • 50929-03-8 • 42939-72-0 • NSC8029 • Norvalamine • WLN: Z4 • n-Butylamine • 471305_SIAL • NCIOpen2_009229 • W313009_ALDRICH • 1-AMINO-BUTANE • InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H • LYT • 1-Amino-butaan [Dutch] • 1-Aminobutan [German] • AI3-24197 • CCRIS 4756 • EINECS 203-699-2 • FEMA No. 3130 • FEMA Number 3130 • HSDB 515 • Monobutilamina [Romanian] • NSC 8029 • UN1125 • n-Butilamina [Italian] • n-Butylamin [German] • n-Butylamine [UN1125] [Flammable liquid] • 1-Amino-butaan • 1-Aminobutan • 1-Aminobutane • 1-Butanamine • 1-Butanaminen-butilamina • BUTYLAMINE, N • Mono-n-butylamine • Monobutylamine • N-Butylamin

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

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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