Package name: (2R,3R)-butane-2,3-diol

Package ID: 967
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:12
Modified at 2016-09-03 23:06:12


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

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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:12 | Modified at 2016-09-03 23:06:12 | [download zip]
Type Description Hash (SHA1)
Topology BU3.itp bf03f784557afc00376a6939fc361ea19c500165
Structure BU3.pdb 683e5a95cc8aeb661bafe40dc51c840d25b83d62

Compound details

Ligand code BU3
Molecule identifier 4888F2A8DD129D57
Displayed name (2R,3R)-butane-2,3-diol
Canonical IUPAC name (2R,3R)-butane-2,3-diol
Formula C4H10O2
Molecular weight 90.12
Charge 0
Number of atoms 16
PubChem CID 225936
CAS RN 24347-58-8
Other names (2R,3R)-butane-2,3-diol • NSC15829 • CHEBI:16982 • ZINC00901616 • BU3 • (2R,3R)-(−)-2,3-Butanediol • 237639_ALDRICH • C03044


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