Package name: (3R)-3-amino-4-hydroxybutanoic acid

Package ID: 864
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:59
Modified at 2016-09-03 23:05:59

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 23:05:59 | Modified at 2016-09-03 23:05:59 | [download zip]
Type Description Hash (SHA1)
Topology B3S-neutral.itp 5910e415094e2ae7c9633bd79ec469130560e799
Structure B3S-neutral.pdb 271139b92c881e48301391d59afe0a42795b29ce

Compound details
Ligand code B3S
Molecule identifier F2F32CBB9FED6C1D
Displayed name (3R)-3-amino-4-hydroxybutanoic acid
Canonical IUPAC name (3R)-3-azanyl-4-oxidanyl-butanoic acid
Formula C4H9NO3
Molecular weight 119.12
Charge 0
Number of atoms 17
SMILES N[C@@H](CO)CC(=O)O
PubChem CID 1502076
CAS RN 16504-56-6
Other names (3R)-3-amino-4-hydroxybutanoic acid • (3R)-3-amino-4-hydroxy-butanoic acid • (3R)-3-amino-4-hydroxy-butyric acid • 16504-56-6 • (R)-3-Amino-4-hydroxybutyric acid • 03694_FLUKA • L-beta-Homoserine • BL792-1

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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