Package name: N-(2-Aminoethyl)butane-1,4-diamine

Package ID: 2130
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:51
Modified at 2016-09-03 23:08:51

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 23:08:51 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology P24-neutral.itp 1df60eee0cb63cd7ab241bb33433a35e0002a609
Structure P24-neutral.pdb 9c1a3a6f9e10df6f21cc4c94b704e5c08becf8cf

Compound details
Ligand code P24
Molecule identifier F1D238C9F504FA45
Displayed name N-(2-Aminoethyl)butane-1,4-diamine
Canonical IUPAC name Nprime-(2-azanylethyl)butane-1,4-diamine
Formula C6H17N3
Molecular weight 131.22
Charge 0
Number of atoms 26
SMILES NCCCCNCCN
PubChem CID 118835
CAS RN 35513-87-2
Other names N-(2-Aminoethyl)butane-1,4-diamine • 4-aminobutyl-(2-aminoethyl)amine • 35513-87-2 • CHEBI:44736 • N-(2-aminoethyl)-1,4-butanediamine • 1,4-Butanediamine, N-(2-aminoethyl)- • AI3-61539 • EINECS 252-604-0 • N-(2-Aminoethyl)-1,4-diaminobutane • 1-(AMINOETHYL)AMINO-4-AMINOBUTANE • P24 • PA(24)

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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