Package name: (2S,6R)-2,6-diazaniumylheptanedioate

Package ID: 679
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:33
Modified at 2016-09-03 23:05:33

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 23:05:33 | Modified at 2016-09-03 23:05:33 | [download zip]
Type Description Hash (SHA1)
Topology 6CL-ion-1.itp 35fd6a2f01ba2ae8008c15912f7c4ac53ddfdc68
Structure 6CL-ion-1.pdb 30d2c9466df8fd7dfdb981c13e5ba773db31c620

Compound details
Ligand code API
Molecule identifier 7374E3F84106FE4C
Displayed name (2S,6R)-2,6-diazaniumylheptanedioate
Canonical IUPAC name (2R,6S)-2,6-bis(azanyl)heptanedioic acid
Formula C7H14N2O4
Molecular weight 190.20
Charge 0
Number of atoms 27
SMILES [C@H]([NH3+])(C([O-])=O)CCC[C@H]([NH3+])C(=O)[O-]
PubChem CID 99290
CAS RN 583-93-7
Other names (2S,6R)-2,6-diazaniumylheptanedioate • (2S,6R)-2,6-diammonioheptanedioate • (2S,6R)-2,6-diammoniopimelate • 583-93-7 • ZINC01677288 • ZINC01532722 • nchembio842-comp26

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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