Package name: (2S)-2-azaniumylbutanedioate

Package ID: 835
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 ASI-ion-1.itp f7eb4e9e480e522f721081ab6484a8616e2ed17d
Structure ASI-ion-1.pdb adbf377f032cf94883301bb66f32ccdd33502715

Compound details
Ligand code ASP4
Molecule identifier 13DCB4A557BE2BB3
Displayed name (2S)-2-azaniumylbutanedioate
Canonical IUPAC name (2S)-2-azaniumylbutanedioate
Formula C4H6NO4
Molecular weight 132.10
Charge -1
Number of atoms 15
SMILES [C@@H]([NH3+])(C(=O)[O-])CC([O-])=O
PubChem CID 5460294
CAS RN 56-84-8
Other names (2S)-2-azaniumylbutanedioate • (2S)-2-ammoniobutanedioate • (2S)-2-ammoniosuccinate • ZINC00895032 • L-ASPARTATE • CHEBI:29991 • L-aspartate(1-) • L-aspartic acid monoanion • hydrogen L-aspartate • nchembio842-comp1

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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