Package name: (2-amino-2-oxoethyl)azanium

Package ID: 1476
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:20
Modified at 2016-09-03 23:07:20

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 23:07:21 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GM1-ion-1.itp e204a9208191ae63d88f9532e2a6231ab8db382c
Structure GM1-ion-1.pdb 367d5979653140d3d93d3bf4a664285ef1829ea5

Compound details
Ligand code GM1
Molecule identifier 5C75DA67B70863F7
Displayed name (2-amino-2-oxoethyl)azanium
Canonical IUPAC name (2-azanyl-2-oxidanylidene-ethyl)azanium
Formula C2H7N2O
Molecular weight 75.09
Charge 1
Number of atoms 12
SMILES C(=O)(N)C[NH3+]
PubChem CID 4485752
CAS RN -9506073600
Other names (2-amino-2-oxoethyl)azanium • (2-amino-2-oxo-ethyl)ammonium • (2-amino-2-oxoethyl)ammonium • (2-amino-2-keto-ethyl)ammonium • (2-amino-2-oxo-ethyl)azanium • ZINC04899414

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

Actions
Documentation
Support

"Bad As This Shit Is, This Shit Ain't As Bad As You Think It Is." (Jackie Brown)