Package name: N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide

Package ID: 2397
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:30
Modified at 2016-09-03 23:09:30

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 23:09:30 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SP5-neutral.itp d3e942413ee13939769af8d3e162f8ae5ba3d890
Structure SP5-neutral.pdb 7f1e67be3e3ad326e14cce21394173d9c4134643

Compound details
Ligand code SP5
Molecule identifier B358E41C6E819BA4
Displayed name N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide
Canonical IUPAC name N-[3-[4-(3-azanylpropylamino)butylamino]propyl]ethanamide
Formula C12H28N4O
Molecular weight 244.38
Charge 0
Number of atoms 45
SMILES C(=O)(NCCCNCCCCNCCCN)C
PubChem CID 916
CAS RN 25593-72-0
Other names N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide • N-[3-[4-(3-aminopropylamino)butylamino]propyl]ethanamide • 25593-72-0 • 77928-70-2 • C02567 • CHEBI:17312 • N(1)-acetylspermine • N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide • Acetamide, N-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)- • Nprime-Monoacetylspermine • Nprime-acetylspermine • N-Acetylspermine • N1-acetylspermine

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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