Package name: 2-(cyclohexylcarbamoylamino)acetic acid

Package ID: 1991
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 NC3-neutral.itp 208697e84f522af9fa55b062748e0bb61ecc1273
Structure NC3-neutral.pdb 4f16743dd3b8ccbb9171d467c5b0b0f0c217539a

Compound details
Ligand code NC3
Molecule identifier 50C52C60A635FE2C
Displayed name 2-(cyclohexylcarbamoylamino)acetic acid
Canonical IUPAC name 2-(cyclohexylcarbamoylamino)ethanoic acid
Formula C9H16N2O3
Molecular weight 200.24
Charge 0
Number of atoms 30
SMILES C(NC(=O)NC1CCCCC1)C(O)=O
PubChem CID 4149241
CAS RN —
Other names 2-(cyclohexylcarbamoylamino)acetic acid • 2-[[(cyclohexylamino)-oxomethyl]amino]acetic acid • 2-(cyclohexylcarbamoylamino)ethanoic acid • 4-(3-CYCLOHEXYLURIEDO)-ETHANOIC ACID • N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE • NC3

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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