Package name: N,Nprime-bis(2-aminoethyl)ethane-1,2-diamine

Package ID: 461
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:04
Modified at 2016-09-03 23:05:04

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 23:05:05 | Modified at 2016-09-03 23:05:05 | [download zip]
Type Description Hash (SHA1)
Topology 104-neutral.itp db44e717e462a88e9bf99198831fb80fd7980ae0
Structure 104-neutral.pdb d90589aa6f71c8e2254e8c33858ef406e001d48f

Compound details
Ligand code 104
Molecule identifier 7414A88F25AD930A
Displayed name N,Nprime-bis(2-aminoethyl)ethane-1,2-diamine
Canonical IUPAC name Nprime-[2-(2-azanylethylamino)ethyl]ethane-1,2-diamine
Formula C6H18N4
Molecular weight 146.24
Charge 0
Number of atoms 28
SMILES NCCNCCNCCN
PubChem CID 5565
CAS RN 112-24-3
Other names N,Nprime-bis(2-aminoethyl)ethane-1,2-diamine • 2-aminoethyl-[2-(2-aminoethylamino)ethyl]amine • 112-24-3 • 105093-20-7 • 110670-33-2 • 14175-14-5 • 39421-77-7 • 71124-11-3 • 2,2,2-tetramine • TETA • CHEBI:39501 • 4-04-00-01242 (Beilstein Handbook Reference) • AI3-24384 • Araldite HY 951 • Araldite hardener HY 951 • BRN 0605448 • CCRIS 6279 • EINECS 203-950-6 • HSDB 1002 • HY 951 • Triethylenetetramine • NSC 443 • Trientina [INN-Spanish] • Trientinum [INN-Latin] • Triethylene tetramine • Triethylenetetramine [UN2259] [Corrosive] • UN2259 • triethylenetetraamine • N,N-Bis(2-aminoethyl)-1,2-diaminoethane • NCGC00091695-01 • 132098_ALDRICH • 1,2-Ethanediamine, N,Nprime-bis(2-aminoethyl)- • 1,4,7,10-Tetraazadecane • 1,8-Diamino-3,6-diazaoctane • 3,6-Diazaoctane-1,8-diamine • DEH 24 • Ethylenediamine, N,Nprime-bis(2-aminoethyl)- • N,Nprime-Bis(2-aminoethyl)-1,2-ethanediamine • N,Nprime-Bis(2-aminoethyl)ethylenediamine • NSC443 • C07166 • Trientine • WLN: Z2M2M2Z • 90462_FLUKA • 90460_FLUKA • Trien

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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