Package name: (2S)-4-amino-2-azaniumyl-4-oxobutanoate

Package ID: 838
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:55
Modified at 2016-09-03 23:05:55

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 23:05:55 | Modified at 2016-09-03 23:05:55 | [download zip]
Type Description Hash (SHA1)
Topology ASN2.itp cb11c7de1e64891fb0af70d0fb0f31dd5035cf38
Structure ASN2.pdb 064d2c00bd5d32f1311d7686c9ac8833e9d38d1a

Compound details
Ligand code ASN2
Molecule identifier 770FF99D403E9BB3
Displayed name (2S)-4-amino-2-azaniumyl-4-oxobutanoate
Canonical IUPAC name (2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoic acid
Formula C4H8N2O3
Molecular weight 132.12
Charge 0
Number of atoms 17
SMILES C(=O)(N)C[C@H]([NH3+])C(=O)[O-]
PubChem CID 6267
CAS RN 70-47-3
Other names (2S)-4-amino-2-azaniumyl-4-oxobutanoate • (2S)-4-amino-2-azaniumyl-4-oxo-butanoate • (2S)-4-amino-2-ammonio-4-oxobutanoate • (2S)-4-amino-2-ammonio-4-keto-butyrate • ZINC01532556

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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