Package name: (2S)-2-azanyl-4-(methylamino)-4-oxidanylidene-butanoic acid

Package ID: 1886
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:17
Modified at 2016-09-03 23:08:17

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 23:08:17 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MEN-ion-1.itp 20819e385837e293bde1fb2555d43a0d45a34b3c
Structure MEN-ion-1.pdb 97ed767f73d98975b305d52e112459637a8c7eb1

Compound details

Ligand code MEN
Molecule identifier 4CCCBDE658907125
Displayed name (2S)-2-azanyl-4-(methylamino)-4-oxidanylidene-butanoic acid
Canonical IUPAC name (2S)-2-azanyl-4-(methylamino)-4-oxidanylidene-butanoic acid
Formula C5H10N2O3
Molecular weight 146.15
Charge 0
Number of atoms 20
SMILES C(=O)(NC)C[C@H]([NH3+])C(=O)[O-]
PubChem CID 100393
CAS RN 57338-76-8
Other names

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)