Package name: 2-acetamidoacetic acid

Package ID: 730
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:41
Modified at 2016-09-03 23:05:41

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 23:05:41 | Modified at 2016-09-03 23:05:41 | [download zip]
Type Description Hash (SHA1)
Topology AAC-neutral.itp 7e8da3e72753d5d7c706eade717d11feaddcd2aa
Structure AAC-neutral.pdb 9a4a3c3cf707f5a412cf8ba599fa3fdf8deb9356

Compound details
Ligand code AAC
Molecule identifier 1F47C7A2488DB6AC
Displayed name 2-acetamidoacetic acid
Canonical IUPAC name 2-acetamidoethanoic acid
Formula C4H7NO3
Molecular weight 117.10
Charge 0
Number of atoms 15
SMILES N(C(=O)C)CC(=O)O
PubChem CID 10972
CAS RN 543-24-8
Other names 2-acetamidoacetic acid • 2-acetamidoethanoic acid • 543-24-8 • Acetamidoacetic acid • Aceturic acid • Acetylaminoacetic acid • Acetylglycine • Acetylglycocoll • Ethanoylaminoethanoic acid • Glycine, N-acetyl- • N-Acetylglycine • NSC7605 • AI3-17738 • EINECS 208-839-6 • NSC 7605 • A16300_ALDRICH • AIDS-018665 • AIDS018665 • ACETYLAMINO-ACETIC ACID • EU-0096429 • STK256622 • AB-131/40177771 • InChI=1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8 • 01180_FLUKA

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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