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

Package ID: 348
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:50
Modified at 2016-09-03 23:04:50

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 23:04:50 | Modified at 2016-09-03 23:04:50 | [download zip]
Type Description Hash (SHA1)
Topology 0AZ-neutral.itp ea10b6b3cbfc0080a32ffa166c37f20b2b018014
Structure 0AZ-neutral.pdb b65514bf8dff6c5f6df87a34d8e56ce9966f58a6

Compound details
Ligand code 0AZ
Molecule identifier 1ED7D2D8B053ADB0
Displayed name (2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid
Canonical IUPAC name (2R,4R)-4-oxidanylpyrrolidine-2-carboxylic acid
Formula C5H9NO3
Molecular weight 131.13
Charge 0
Number of atoms 18
SMILES C1N[C@@H](C(=O)O)C[C@H]1O
PubChem CID 440014
CAS RN —
Other names (2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid • (2R,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid • (2R,4R)-4-hydroxyproline • 2584-71-6 • H5877_SIGMA • (4R)-4-hydroxy-D-proline • CHEBI:16231 • C03440 • cis-4-Hydroxy-D-proline • (2R,4R)-()-4-Hydroxy-2-pyrrolidinecarboxylic acid • D-allo-Hydroxyproline

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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