BMRB Entry 21086
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21086
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Title: Beta-proline heterochiral trimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units, ZE conformation PubMed: 32526142
Deposition date: 2019-10-25 Original release date: 2020-06-18
Authors: Mantsyzov, Alexey; Kudryavtsev, Konstantin; Polshakov, Vladimir
Citation: Mantsyzov, Alexey; Sokolov, Mikhail; Ivantcova, Polina; Brase, Stefan; Polshakov, Vladimir; Kudryavtsev, Konstantin. "Interplay of Pyrrolidine Units with Homo/Hetero Chirality and CF3-Aryl Substituents on Secondary Structures of beta-Proline Tripeptides in Solution" J. Org. Chem. ., .-. (2020).
Assembly members:
beta-peptide, polymer, 3 residues, Formula weight is not available
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
beta-peptide: XXX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 37 |
| 1H chemical shifts | 46 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | beta-peptide | 1 |
Entities:
Entity 1, beta-peptide 3 residues - Formula weight is not available
Residue nomenclature: X [one-letter code] - beta-proline residue with S,S,R configurations for three chiral centres of the beta-peptide ring; Y [one-letter code] - beta-proline residue with R,R,S configurations for three chiral centres of the beta-peptide ring; Z [one-letter code] - beta-proline residue with R,R,S configurations for three chiral centres of the beta-peptide ring and a (+)-menthyl capping group at the C-terminal end.
| 1 | UVR | UVR | UVR |
Samples:
sample_1: beta-peptide 8 mM; DMSO-d6, [U-2H], 100%
sample_conditions_1: pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HMBC | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY, Goddard - chemical shift assignment
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
NMR spectrometers:
- Bruker Avance 600 MHz