Package name: (2S)-1-acetylpyrrolidine-2-carboxylic acid

Package ID: 1976
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:30
Modified at 2016-09-03 23:08:30

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 23:08:30 | Modified at 2016-09-03 23:08:30 | [download zip]
Type Description Hash (SHA1)
Topology N7P-neutral.itp 411f3a2f8feceb2de162ac99abe56cf82bfb515c
Structure N7P-neutral.pdb fc9b4c5ff14c15b038f76548d18efd1e36b64d43

Compound details
Ligand code N7P
Molecule identifier 91DADFC88D34D0C9
Displayed name (2S)-1-acetylpyrrolidine-2-carboxylic acid
Canonical IUPAC name (2S)-1-ethanoylpyrrolidine-2-carboxylic acid
Formula C7H11NO3
Molecular weight 157.17
Charge 0
Number of atoms 22
SMILES C(=O)(N1[C@H](C(=O)O)CCC1)C
PubChem CID 66141
CAS RN —
Other names (2S)-1-acetylpyrrolidine-2-carboxylic acid • (2S)-1-acetyl-2-pyrrolidinecarboxylic acid • (2S)-1-acetylproline • (2S)-1-ethanoylpyrrolidine-2-carboxylic acid • 1074-79-9 • Proline, 1-acetyl-, L- (8CI) • 1-ACETYL-D-PROLINE • (S)-1-Acetyl-pyrrolidine-2-carboxylic acid • BAS 16579166 • 1-Acetylproline • DL-Proline, 1-acetyl- • MLS000774349 • SMR000365399 • N-ACETYLPROLINE • N7P • T5384511 • 1-Acetyl-L-proline • EINECS 200-698-9 • L-Proline, 1-acetyl- (9CI) • NSC 280718

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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