Package name: (2S)-2-amino-3-hydroxypropanamide

Package ID: 2363
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:25
Modified at 2016-09-03 23:09:25

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 23:09:25 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SET-neutral.itp 1b6a0f378b97c19ff8176408830655c5346efc68
Structure SET-neutral.pdb 5a6036d5f21d9efae30893a8e8d779bc5ca761b8

Compound details
Ligand code SET
Molecule identifier 370EA1B70C8D60B8
Displayed name (2S)-2-amino-3-hydroxypropanamide
Canonical IUPAC name (2S)-2-azanyl-3-oxidanyl-propanamide
Formula C3H8N2O2
Molecular weight 104.11
Charge 0
Number of atoms 15
SMILES C(=O)(N)[C@@H](N)CO
PubChem CID 101138
CAS RN 68556-03-6
Other names (2S)-2-amino-3-hydroxypropanamide • (2S)-2-amino-3-hydroxy-propanamide • (2S)-2-amino-3-hydroxy-propionamide • (S)-2-Amino-3-hydroxypropionamide • SBB017000 • EINECS 229-862-8

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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