Package name: (3S)-4-amino-3-azaniumyl-4-oxobutanoate

Package ID: 2610
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:04
Modified at 2016-09-03 23:10:04

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 23:10:04 | Modified at 2016-09-03 23:10:04 | [download zip]
Type Description Hash (SHA1)
Topology XSN-ion-1.itp fc6a9b146347714a52bf3965c1ab7f25c96785ca
Structure XSN-ion-1.pdb 7a61a5df26674f800be2c5692c3bf918cc714e20

Compound details

Ligand code XSN
Molecule identifier 789666AEFF9AA4E6
Displayed name (3S)-4-amino-3-azaniumyl-4-oxobutanoate
Canonical IUPAC name (3S)-3-azaniumyl-4-azanyl-4-oxidanylidene-butanoate
Formula C4H8N2O3
Molecular weight 132.12
Charge 0
Number of atoms 17
SMILES C(=O)(N)[C@@H]([NH3+])CC([O-])=O
PubChem CID 7015701
CAS RN 28057-52-5
Other names (3S)-4-amino-3-azaniumyl-4-oxobutanoate • (3S)-4-amino-3-azaniumyl-4-oxo-butanoate • (3S)-4-amino-3-ammonio-4-oxobutanoate • (3S)-4-amino-3-ammonio-4-keto-butyrate • ZINC02516163

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)