Package name: 1,3-bis(oxidanyl)propan-2-yl (Z)-tetradec-7-enoate

Package ID: 695
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:36
Modified at 2016-09-03 23:05:36

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 23:05:36 | Modified at 2016-09-03 23:05:36 | [download zip]
Type Description Hash (SHA1)
Topology 7E9.itp 23170c072596523085e9812ff0a18740586cf680
Structure 7E9.pdb 1fd0ced82f863b063c34a4ce909a13b083a1d5a0

Compound details
Ligand code 7E9
Molecule identifier 22518D999284356A
Displayed name 1,3-bis(oxidanyl)propan-2-yl (Z)-tetradec-7-enoate
Canonical IUPAC name 1,3-bis(oxidanyl)propan-2-yl (Z)-tetradec-7-enoate
Formula C17H32O4
Molecular weight 300.44
Charge 0
Number of atoms 53
SMILES C(=O)(OC(CO)CO)CCCCC\C=C/CCCCCC
PubChem CID 56965918
CAS RN —
Other names

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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