Package name: 2-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]propanedioic acid

Package ID: 1771
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:01
Modified at 2016-09-03 23:08:01


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 23:08:01 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LLY-neutral.itp a2ff6c4d9240abd24d49c8718c838fac4f694fd7
Structure LLY-neutral.pdb 882667638636d559d91109fd52b7af514b63e4a1

Compound details

Ligand code LLY
Molecule identifier C0934200E2F93748
Displayed name 2-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]propanedioic acid
Canonical IUPAC name 2-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]propanedioic acid
Formula C9H16N2O6
Molecular weight 248.24
Charge 0
Number of atoms 33
PubChem CID 17754065
Other names


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