Package name: 5-Oxohexanoic acid

Package ID: 620
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:25
Modified at 2016-09-03 23:05:25

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 23:05:25 | Modified at 2016-09-03 23:05:25 | [download zip]
Type Description Hash (SHA1)
Topology 4AT-neutral.itp ba9e7168695dae50bc1ae71d1f0d599e2c1b1da0
Structure 4AT-neutral.pdb 4fd4f2a3e49a33e1168cadd46589ccd59191bca8

Compound details

Ligand code 4AT
Molecule identifier 9724DB4E93561BCC
Displayed name 5-Oxohexanoic acid
Canonical IUPAC name 5-oxidanylidenehexanoic acid
Formula C6H10O3
Molecular weight 130.14
Charge 0
Number of atoms 19
SMILES C(=O)(O)CCCC(=O)C
PubChem CID 18407
CAS RN 36556012800
Other names 5-Oxohexanoic acid • 5-Ketohexanoic acid • 3128-06-1 • gamma-Acetylbutyric acid • InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9 • EINECS 221-511-7 • NSC 5281 • .delta.-Ketocaproic acid • .delta.-Oxocaproic acid • .gamma.-Acetylbutyric acid • 5-Ketocaproic acid • Hexanoic acid, 5-oxo- • NSC5281 • 5-keto-n-caproic acid • 5-oxo-hexanoic acid • LMFA01060010 • 4AT • T5592562 • 4-Acetylbutyric acid • C02129 • CHEBI:15888 • delta-Ketocaproic acid • A13204_ALDRICH • delta-Oxocaproic acid

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)