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

Package ID: 1888
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:18
Modified at 2016-09-03 23:08:18


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 23:08:18 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MEQ-ion-1.itp 695d5d15f3d054f092357b48a1beb0db219d3034
Structure MEQ-ion-1.pdb e4e9358e1dd4569103ed81977ebc1dd52b2fcc93

Compound details

Ligand code MEQ
Molecule identifier D5B467F43A184AEB
Displayed name (2S)-2-azanyl-5-(methylamino)-5-oxidanylidene-pentanoic acid
Canonical IUPAC name (2S)-2-azanyl-5-(methylamino)-5-oxidanylidene-pentanoic acid
Formula C6H12N2O3
Molecular weight 160.17
Charge 0
Number of atoms 23
SMILES C(=O)(NC)CC[C@H]([NH3+])C([O-])=O
PubChem CID 439925
Other names


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