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

Package ID: 1635
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:42
Modified at 2016-09-03 23:07:42

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 23:07:42 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology IMR-neutral.itp 9188821e80c54eb475e017cef96c0030b51c458a
Structure IMR-neutral.pdb cc62a647224b6610e3ab1a291af9b1ac54caef50

Compound details
Ligand code IMR
Molecule identifier 88E1B0E72F190BB9
Displayed name (2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
Canonical IUPAC name (2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
Formula C5H11NO3
Molecular weight 133.15
Charge 0
Number of atoms 20
SMILES N1C[C@H](O)[C@@H]([C@H]1CO)O
PubChem CID 446222
CAS RN 105990-41-8
Other names (2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol • (2R,3R,4S)-2-methylolpyrrolidine-3,4-diol • 105990-41-8 • 1,4-Dideoxy-1,4-imino-D-ribitol • 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL • IMINORIBITOL • IMR • 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R-(2a,3b,4b))- • 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4S)- • 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, [2R-(2a,3b,4b)]- • AIDS-000359 • AIDS000359 • DRib

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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