Package name: (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

Package ID: 1324
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:00
Modified at 2016-09-03 23:07:00

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 23:07:00 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology ENL-ion-1.itp e020c786c0be6d949385d377e1b07899d3be2526
Structure ENL-ion-1.pdb 8850a43bd14c90dfcc7bcad99db42bd26fb59655

Compound details

Ligand code ENL
Molecule identifier 091DD6DBEF44986A
Displayed name (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Canonical IUPAC name (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Formula C8H8O5
Molecular weight 184.15
Charge -2
Number of atoms 21
SMILES C([O-])(=O)[C@@H]1[C@H](C([O-])=O)[C@@H]2O[C@H]1CC2
PubChem CID 168842
CAS RN 28871-63-8
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)