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

Package ID: 1307
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:58
Modified at 2016-09-03 23:06:58

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 23:06:58 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology EDG-neutral.itp 7dc272181ef293f0eccdfcc845819ebb05b34b1c
Structure EDG-neutral.pdb 39a77f879e75a78ad23d03b11db5913acc5b6677

Compound details
Ligand code EDG
Molecule identifier 12207F15006512A6
Displayed name (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
Canonical IUPAC name (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
Formula C5H11NO3
Molecular weight 133.15
Charge 0
Number of atoms 20
SMILES N1[C@@H](CO)[C@H](O)[C@H](C1)O
PubChem CID 127716
CAS RN 100937-53-9
Other names (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol • (2S,3S,4S)-2-methylolpyrrolidine-3,4-diol • 100937-53-9 • 1,4-Ddir • 1,4-Dideoxy-1,4-iminoarabinitol • 1,4-Dideoxy-1,4-iminoribitol • 2-Hydroxymethylpyrrolidine-3,4-diol • 1,4-Dideoxy-1,4-imino-L-arabinitol • 100991-91-1 (HYDROCHLORIDE) • 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2S,3S,4S)- • 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, [2S-(2a,3b,4a)]- • AIDS-000356 • AIDS000356 • LAB • L-Arabinitol, 1,4-dideoxy-1,4-imino-

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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