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

Package ID: 1203
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

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 23:06:43 | Modified at 2016-09-03 23:06:43 | [download zip]
Type Description Hash (SHA1)
Topology DIG-neutral.itp b1177775fb84c53e712b4e03bd61afacf2e52cdf
Structure DIG-neutral.pdb d32677e0279ffbe660f6922687d1b4736c4ba878

Compound details
Ligand code DIG
Molecule identifier 39259BFCA0AED7CF
Displayed name (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Canonical IUPAC name (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Formula C6H13NO4
Molecular weight 163.17
Charge 0
Number of atoms 24
SMILES [C@H]1(N[C@H](CO)[C@@H](O)[C@@H]1O)CO
PubChem CID 445074
CAS RN —
Other names (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol • (2R,3R,4R,5S)-2,5-dimethylolpyrrolidine-3,4-diol • DIG • 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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