Package name: [(2S)-1-methylamino-1-oxopropan-2-yl]azanium

Package ID: 365
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:52
Modified at 2016-09-03 23:04:52

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 23:04:52 | Modified at 2016-09-03 23:04:52 | [download zip]
Type Description Hash (SHA1)
Topology 0NC-ion-1.itp 49f679b174acc97fa1a8b90001402bbb695a485c
Structure 0NC-ion-1.pdb 00718444732f573d661e63507fffac9940487d0e

Compound details
Ligand code 0NC
Molecule identifier 54E3B86AAB64E272
Displayed name [(2S)-1-methylamino-1-oxopropan-2-yl]azanium
Canonical IUPAC name [(2S)-1-(methylamino)-1-oxidanylidene-propan-2-yl]azanium
Formula C4H11N2O
Molecular weight 103.14
Charge 1
Number of atoms 18
SMILES C(=O)(NC)[C@@H]([NH3+])C
PubChem CID 7019973
CAS RN —
Other names [(2S)-1-methylamino-1-oxopropan-2-yl]azanium • [(1S)-1-methyl-2-methylamino-2-oxo-ethyl]ammonium • [(1S)-1-methyl-2-methylamino-2-oxoethyl]ammonium • [(1S)-2-keto-1-methyl-2-methylamino-ethyl]ammonium • [(2S)-1-methylamino-1-oxo-propan-2-yl]azanium • ZINC02560941

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

"Hangout In the Suburbs If You've Got the Guts" (Urban Dance Squad)