Package name: (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol

Package ID: 1758
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:00
Modified at 2016-09-03 23:08:00


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 23:08:00 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LG9-neutral.itp 88520d56dac2ca360a24eeb27fb22172b50fc2aa
Structure LG9-neutral.pdb 076d060e0b680d08ca0c1279b7d2f60dd31ba07c

Compound details

Ligand code LG9
Molecule identifier 0BEE40CD0580E0EB
Displayed name (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
Canonical IUPAC name (1R,2R,3R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
Formula C9H17NO5
Molecular weight 219.24
Charge 0
Number of atoms 32
SMILES C2N1[C@H](CO)[C@@H](O)[C@@H]([C@H]1[C@H](CO)[C@H]2O)O
PubChem CID 46897857
Other names


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