Package name: (2R)-propane-1,2-diol

Package ID: 2200
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:01
Modified at 2016-09-03 23:09:01

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 23:09:01 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PGR.itp edee742a7405fc75e3552a29bcc03d8b00404b41
Structure PGR.pdb 324528fc74ed555074f4510a36fa51c9d9713607

Compound details
Ligand code HP3
Molecule identifier 693F816B64921EA0
Displayed name (2R)-propane-1,2-diol
Canonical IUPAC name (2R)-propane-1,2-diol
Formula C3H8O2
Molecular weight 76.10
Charge 0
Number of atoms 13
SMILES O[C@@H](CO)C
PubChem CID 259994
CAS RN —
Other names (2R)-propane-1,2-diol • 4254-14-2 • CHEBI:28972 • HP3 • ZINC00895318 • (R)-1,2-Propanediol • (R)-Propane-1,2-diol • (R)-Propylene glycol • C02912 • (R)-(−)-Propylene glycerol • (R)-(−)-Propylene glycol • 540242_ALDRICH • R-1,2-PROPANEDIOL • 82284_FLUKA • 2,3-PROPANDIOL • NSC90793 • PGR • (R)-(−)-1,2-Propanediol

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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