Package name: (3S)-butane-1,3-diol

Package ID: 966
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 BU2.itp 3d378d42e26dc4dff1a3aa5766e124ab1993d437
Structure BU2.pdb dc345be86d5d5eddaefb4f79a41e1e6a0deed1bb

Compound details
Ligand code BU2
Molecule identifier 81551419FF66A871
Displayed name (3S)-butane-1,3-diol
Canonical IUPAC name (3S)-butane-1,3-diol
Formula C4H10O2
Molecular weight 90.12
Charge 0
Number of atoms 16
SMILES C(O)C[C@@H](O)C
PubChem CID 446973
CAS RN 107-88-0
Other names (3S)-butane-1,3-diol • ZINC01867144 • 237620_ALDRICH • BU2 • (S)-()-1,3-Butanediol • 18938_FLUKA

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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