Package name: 7-(cyclohexylcarbamoylamino)heptanoic acid

Package ID: 1997
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:33
Modified at 2016-09-03 23:08:33

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 23:08:33 | Modified at 2016-09-03 23:08:33 | [download zip]
Type Description Hash (SHA1)
Topology NC7-neutral.itp 1ec595b7b1f574f4ea6e30b2c18c62ad041d6582
Structure NC7-neutral.pdb 71accd292b269d46d0cc2f7919d06cb8b3d2b758

Compound details
Ligand code NC7
Molecule identifier 62965D0A190755C2
Displayed name 7-(cyclohexylcarbamoylamino)heptanoic acid
Canonical IUPAC name 7-(cyclohexylcarbamoylamino)heptanoic acid
Formula C14H26N2O3
Molecular weight 270.37
Charge 0
Number of atoms 45
SMILES C(=O)(NCCCCCCC(O)=O)NC1CCCCC1
PubChem CID 6420121
CAS RN —
Other names 7-(cyclohexylcarbamoylamino)heptanoic acid • 7-[[(cyclohexylamino)-oxomethyl]amino]heptanoic acid • 7-(cyclohexylcarbamoylamino)enanthic acid • 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID • NC7 • 4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID

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

Actions
Documentation
Support

"Come on boys, Let's push it hard" (P.J. Harvey)