Package name: 2-dimethylaminoacetic acid

Package ID: 1226
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:46
Modified at 2016-09-03 23:06:46

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 23:06:46 | Modified at 2016-09-03 23:06:46 | [download zip]
Type Description Hash (SHA1)
Topology DMG-neutral.itp e14fbf775922892272a8d384337122b09d48a134
Structure DMG-neutral.pdb 0517de8c71f580015679f41b4f5c7195ae7dd118

Compound details

Ligand code DMG
Molecule identifier 8F5535B47D3BC870
Displayed name 2-dimethylaminoacetic acid
Canonical IUPAC name 2-(dimethylamino)ethanoic acid
Formula C4H9NO2
Molecular weight 103.12
Charge 0
Number of atoms 16
SMILES CN(C)CC(=O)O
PubChem CID 673
CAS RN
Other names 2-dimethylaminoacetic acid • 2-dimethylaminoethanoic acid • 1118-68-9 • 780741-89-1 • CHEBI:17724 • 40360_FLUKA • 4-04-00-02365 (Beilstein Handbook Reference) • InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7 • (Dimethylamino)acetic acid • BRN 1700261 • EINECS 214-267-8 • N,N-Dimethylaminoacetic acid • DIMETHYL-GLYCINE • N,N-dimethylglycine • dimethylglycine • glycine, N,N-dimethyl- • ST5213220 • D1156_SIGMA • DMG • C01026 • N-Methylsarcosine

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)