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

Package ID: 972
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

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 23:06:12 | Modified at 2016-09-03 23:06:12 | [download zip]
Type Description Hash (SHA1)
Topology BUD.itp c1528f02e5e0c249837c7727e4bd23c48c754af0
Structure BUD.pdb 509e55c85bb0316671bd4d76b02e3564de7b44d6

Compound details
Ligand code BUD
Molecule identifier 55E99D7F6DCABBE2
Displayed name (2S,3S)-butane-2,3-diol
Canonical IUPAC name (2S,3S)-butane-2,3-diol
Formula C4H10O2
Molecular weight 90.12
Charge 0
Number of atoms 16
SMILES O[C@H]([C@@H](O)C)C
PubChem CID 439888
CAS RN 19132-06-0
Other names (2S,3S)-butane-2,3-diol • 19132-06-0 • (2S,3S)-()-2,3-Butanediol • 300349_ALDRICH • (S,S)-2,3-Butanediol • (S,S)-2,3-Butylene glycol • (S,S)-Butane-2,3-diol • C03046 • 18967_FLUKA • L-()-2,3-Butanediol • (S,S)-(+)-2,3-butanediol • CHEBI:16812 • ZINC00901619

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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