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


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

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Version 1 created at 2016-09-03

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

Computed validation values

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


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (