Package name: 4-(cyclohexylcarbamoylamino)butanoic acid

Package ID: 1993
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:32
Modified at 2016-09-03 23:08:32

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 23:08:32 | Modified at 2016-09-03 23:08:32 | [download zip]
Type Description Hash (SHA1)
Topology NC4-neutral.itp 248e5d1631171a5f113d07e8f6e332d669a94226
Structure NC4-neutral.pdb 059fa3d06f20184cf5a8ccea2ac080761f45b77b

Compound details
Ligand code NC4
Molecule identifier D7C5421995A07541
Displayed name 4-(cyclohexylcarbamoylamino)butanoic acid
Canonical IUPAC name 4-(cyclohexylcarbamoylamino)butanoic acid
Formula C11H20N2O3
Molecular weight 228.29
Charge 0
Number of atoms 36
SMILES C(=O)(NC1CCCCC1)NCCCC(O)=O
PubChem CID 6420119
CAS RN —
Other names 4-(cyclohexylcarbamoylamino)butanoic acid • 4-[[(cyclohexylamino)-oxomethyl]amino]butanoic acid • 4-(cyclohexylcarbamoylamino)butyric acid • NC4 • 4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID • 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC 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

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