Package name: (2S,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-ium-3,4-diol

Package ID: 1202
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:43
Modified at 2016-09-03 23:06:43


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 23:06:43 | Modified at 2016-09-03 23:06:43 | [download zip]
Type Description Hash (SHA1)
Topology DIG-ion-1.itp 8ae247ff489982b11e9dff25f693a42e3dd0d110
Structure DIG-ion-1.pdb 7b519a75a2ed566cec7134dcc2d8e356ee3bd61a

Compound details

Ligand code DIG
Molecule identifier 7E9BB266C38987FF
Displayed name (2S,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
Canonical IUPAC name (2S,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
Formula C6H14NO4
Molecular weight 164.18
Charge 1
Number of atoms 25
SMILES [C@H]1([NH2+][C@H](CO)[C@@H](O)[C@@H]1O)CO
PubChem CID 25322889
Other names


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