Package name: (2S)-N-tert-butylpiperidine-2-carboxamide

Package ID: 2243
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:07
Modified at 2016-09-03 23:09:07

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 23:09:07 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PPL-neutral.itp d3d1c7cc714e3255dfc131b39b47617aae61ac2f
Structure PPL-neutral.pdb 507fec73578403213f34566399fed3a14476e9d9

Compound details

Ligand code PPL
Molecule identifier 695BB4756B3F78C3
Displayed name (2S)-N-tert-butylpiperidine-2-carboxamide
Canonical IUPAC name (2S)-N-tert-butylpiperidine-2-carboxamide
Formula C10H20N2O
Molecular weight 184.28
Charge 0
Number of atoms 33
SMILES C(=O)(NC(C)(C)C)[C@H]1NCCCC1
PubChem CID 5289197
CAS RN
Other names (2S)-N-tert-butylpiperidine-2-carboxamide • (2S)-N-tert-butyl-2-piperidinecarboxamide • (2S)-N-tert-butylpipecolinamide • PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE • PPL

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)