Package name: 8-Aminooctanoic acid

Package ID: 702
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:37
Modified at 2016-09-03 23:05:37

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 23:05:37 | Modified at 2016-09-03 23:05:37 | [download zip]
Type Description Hash (SHA1)
Topology 8AC-neutral.itp 07cbf9fbce95c237bc30455dac6dbffda9fe0bc6
Structure 8AC-neutral.pdb 39407d0a46a3518a9afbcde575731b05d557d9ed

Compound details
Ligand code 8AC
Molecule identifier BEB8FBB378BB3957
Displayed name 8-Aminooctanoic acid
Canonical IUPAC name 8-azanyloctanoic acid
Formula C8H17NO2
Molecular weight 159.23
Charge 0
Number of atoms 28
SMILES NCCCCCCCC(=O)O
PubChem CID 66085
CAS RN —
Other names 8-Aminooctanoic acid • 1002-57-9 • EINECS 213-687-9 • NSC 59019 • Octanoic acid, 8-amino- • omega-Aminocaprylic acid • 8-Aminocaprylic acid • .omega.-Aminocaprylic acid • NSC59019 • 8-Amino-octanoic acid • nchembio.2007.23-comp19 • 855294_ALDRICH • SBB006735

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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