Package name: (4S)-4-amino-5-hydroxypentanoic acid

Package ID: 1448
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:17
Modified at 2016-09-03 23:07:17

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 23:07:17 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GAU-neutral.itp 6c77ed54aaa8143d762600f1b0f9b872bd345461
Structure GAU-neutral.pdb c69df8898f6ad1ce7660fdd7376cbaca1e1938df

Compound details
Ligand code GAU
Molecule identifier C2581C2D669C4C6B
Displayed name (4S)-4-amino-5-hydroxypentanoic acid
Canonical IUPAC name (4S)-4-azanyl-5-oxidanyl-pentanoic acid
Formula C5H11NO3
Molecular weight 133.15
Charge 0
Number of atoms 20
SMILES N[C@@H](CCC(=O)O)CO
PubChem CID 9547920
CAS RN —
Other names (4S)-4-amino-5-hydroxypentanoic acid • (4S)-4-amino-5-hydroxy-pentanoic acid • (4S)-4-amino-5-hydroxy-valeric acid • L-GLUTAMOL • GAU

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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