Package name: (2R,4R)-4-methylpiperidine-2-carboxylic acid

Package ID: 1870
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:15
Modified at 2016-09-03 23:08:15

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 23:08:15 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MCP-neutral.itp 78294fe446b965efd376d0b192bcfe02139f7569
Structure MCP-neutral.pdb c58dcc9e6ee1c4e9f82a433825ebe9528fcb7a97

Compound details
Ligand code MCP
Molecule identifier E2B1361558968BB6
Displayed name (2R,4R)-4-methylpiperidine-2-carboxylic acid
Canonical IUPAC name (2R,4R)-4-methylpiperidine-2-carboxylic acid
Formula C7H13NO2
Molecular weight 143.19
Charge 0
Number of atoms 23
SMILES C1N[C@@H](C(=O)O)C[C@H](C)C1
PubChem CID 5288786
CAS RN 74874-06-9
Other names (2R,4R)-4-methylpiperidine-2-carboxylic acid • (2R,4R)-4-methyl-2-piperidinecarboxylic acid • (2R,4R)-4-methylpipecolinic acid • 2-CARBOXY-4-METHYLPIPERIDINE

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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