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

Package ID: 2258
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:09
Modified at 2016-09-03 23:09:09

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 23:09:09 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PRO1.itp 3285960b992a4930714c8ed6212994419dd7d636
Structure PRO1.pdb ac72462a1059b790232a744972dd6eeef8880a25

Compound details
Ligand code PRO1
Molecule identifier 38C69B9E505061E7
Displayed name (2S)-pyrrolidine-2-carboxylic acid
Canonical IUPAC name (2S)-pyrrolidine-2-carboxylic acid
Formula C5H9NO2
Molecular weight 115.13
Charge 0
Number of atoms 17
SMILES C1N[C@H](C(O)=O)CC1
PubChem CID 145742
CAS RN —
Other names (2S)-pyrrolidine-2-carboxylic acid • (2S)-2-pyrrolidinecarboxylic acid • (2S)-proline • 18875-45-1 • 4305-67-3 • 4607-28-7 • 37159-97-0 • 608998_ALDRICH • L-Proline-15N • D00035 • L-Proline (JAN) • Proline (USP) • L-Proline, labeled with carbon-14 • 81709_FLUKA • AIDS-018625 • AIDS018625 • C00148 • NCGC00014017 • NSC-97923 • P8865_SIAL • 81710_FLUKA • (-)-Proline (S)-2-Carboxypyrrolidine • Carboxypyrrolidine • P5607_SIGMA • (S)-pyrrolidine-2-carboxylic acid • CHEBI:17203 • L-Prolin • L-(2,3-3H)Proline • Prolinum • P0380_SIAL • W331902_ALDRICH • (-)-(S)-Proline • L-(-)-Proline • nchembio816-comp9

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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