Package name: (2S)-2-azanyl-5-(dimethylamino)-5-oxidanylidene-pentanoic acid

Package ID: 2291
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:14
Modified at 2016-09-03 23:09:14


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:14 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology QMM-ion-1.itp aecd60894746fbdf1a0e091df47d3ac239a9e637
Structure QMM-ion-1.pdb 2d805482d80c39f08b7eb5896f806038d400ceb0

Compound details

Ligand code QMM
Molecule identifier 59A0773602EF0644
Displayed name (2S)-2-azanyl-5-(dimethylamino)-5-oxidanylidene-pentanoic acid
Canonical IUPAC name (2S)-2-azanyl-5-(dimethylamino)-5-oxidanylidene-pentanoic acid
Formula C7H14N2O3
Molecular weight 174.20
Charge 0
Number of atoms 26
SMILES C(=O)(N(C)C)CC[C@H]([NH3+])C([O-])=O
PubChem CID 12679610
Other names


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (