Package name: 1,4,7,10-tetrazacyclododecane

Package ID: 2625
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:06
Modified at 2016-09-03 23:10:06

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 23:10:06 | Modified at 2016-09-03 23:10:06 | [download zip]
Type Description Hash (SHA1)
Topology YCN-neutral.itp 63541b517a5a68a45519e98e22bdd426697352c2
Structure YCN-neutral.pdb 3a8516bee204710bcd969dbd723aef3f76be0953

Compound details
Ligand code YCN
Molecule identifier 6D5A78F2226F258F
Displayed name 1,4,7,10-tetrazacyclododecane
Canonical IUPAC name 1,4,7,10-tetrazacyclododecane
Formula C8H20N4
Molecular weight 172.27
Charge 0
Number of atoms 32
SMILES C1NCCNCCNCCNC1
PubChem CID 64963
CAS RN 294-90-6
Other names 1,4,7,10-tetrazacyclododecane • 294-90-6 • 339652_ALDRICH • 294-90-6(FREE BASE) • AIDS-051704 • AIDS051704 • Cyclen IPS1 • NSC629374(FREE BASE) • 10045-25-7 (TETRAHYDROCHLORIDE SALT) • MLS000069489 • NSC629374 • NCI60_009514 • CHEBI:37391 • [12]aneN4 • 5-26-11-00023 (Beilstein Handbook Reference) • BRN 0606114 • SMR000059056 • NSC 629374 • ST5306895 • 1,4,7,10-Tetraazacyclododecane

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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