Package name: (2S)-piperidine-2-carboxylic acid

Package ID: 2626
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:06
Modified at 2016-09-03 23:10:06

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 23:10:06 | Modified at 2016-09-03 23:10:06 | [download zip]
Type Description Hash (SHA1)
Topology YCP-neutral.itp ceeb5dd024ed2f8bba3b30ef559ed33698bd5e1f
Structure YCP-neutral.pdb 736c6f193673412fde6f6059afb876f852400c24

Compound details
Ligand code YCP
Molecule identifier E1E38726942CC541
Displayed name (2S)-piperidine-2-carboxylic acid
Canonical IUPAC name (2S)-piperidine-2-carboxylic acid
Formula C6H11NO2
Molecular weight 129.16
Charge 0
Number of atoms 20
SMILES C1N[C@H](C(O)=O)CCC1
PubChem CID 439227
CAS RN —
Other names (2S)-piperidine-2-carboxylic acid • (2S)-2-piperidinecarboxylic acid • (2S)-pipecolinic acid • CHEBI:46876 • L-pipecolate ester • L-pipecolate esters • CPI • (S)-(-)-pipecolic acid • (S)-pipecolic acid • 2-Piperidinecarboxylic acid • C00408 • SBB006732 • Pipecolinic acid • L-(-)-pipecolic acid • Pipecolic acid • (S)-(−)-2-Piperidinecarboxylic acid • L-Homoproline • P2519_SIGMA • (S)-piperidine-2-carboxylic acid • CHEBI:30913 • 6-CARBOXYPIPERIDINE

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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