Package name: 4-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-4-oxidanylidene-butanoate

Package ID: 2382
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:28
Modified at 2016-09-03 23:09:28


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

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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 23:09:28 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SLL-ion-1.itp 96893211eeea4e1021c947a6f132df78609384f8
Structure SLL-ion-1.pdb 622a29f472f49eac5feee8a55b42adeaa1312922

Compound details

Ligand code SLL
Molecule identifier 99D5CF68FFA8711B
Displayed name 4-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-4-oxidanylidene-butanoate
Canonical IUPAC name 4-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-4-oxidanylidene-butanoate
Formula C10H17N2O5
Molecular weight 245.25
Charge -1
Number of atoms 34
SMILES C(=O)(NCCCC[C@H]([NH3+])C(=O)[O-])CCC(=O)[O-]
PubChem CID 46947877
CAS RN 52685-16-2
Other names


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