BMRB Entry 21086

Name: Beta-proline heterochiral trimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units, ZE conformation
Published: 2020-06-18

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21086

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Beta-proline heterochiral trimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units, ZE conformation

Deposition date:

2019-10-25

Original release date:

2020-06-18

Authors:

Mantsyzov, Alexey; Kudryavtsev, Konstantin; Polshakov, Vladimir

Citation:

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).
PubMed: 32526142

Assembly members:

Assembly members:
beta-peptide, polymer, 3 residues, Formula weight is not available

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
beta-peptide: XXX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	37
1H chemical shifts	46

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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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

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