Package name: N,Nprime-bis[(3S)-3-aminobutyl]butane-1,4-diamine

Package ID: 2404
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:31
Modified at 2016-09-03 23:09:31

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 23:09:31 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SPZ-neutral.itp c8222492b4d9b3ebd1df051720a58f324567651d
Structure SPZ-neutral.pdb 5bbc8264a0d7c1aa87ad058b45c32c99f3f341ec

Compound details
Ligand code SPZ
Molecule identifier ECE519CD100862F1
Displayed name N,Nprime-bis[(3S)-3-aminobutyl]butane-1,4-diamine
Canonical IUPAC name (3S)-N1-[4-[[(3S)-3-azanylbutyl]amino]butyl]butane-1,3-diamine
Formula C12H30N4
Molecular weight 230.40
Charge 0
Number of atoms 46
SMILES C(NCCCCNCC[C@@H](N)C)C[C@@H](N)C
PubChem CID 16069453
CAS RN —
Other names N,Nprime-bis[(3S)-3-aminobutyl]butane-1,4-diamine • [(3S)-3-aminobutyl]-[4-[[(3S)-3-aminobutyl]amino]butyl]amine

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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