BMRB Entry 21070

Name: Beta-proline homodimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units
Published: 2018-10-01

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21070

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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 homodimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units

Deposition date:

2016-06-15

Original release date:

2018-10-01

Authors:

Mantsyzov, Alexey; Polshakov, Vladimir; Kudryavtsev, Konstantin

Citation:

Citation: Kudryavtsev, Konstantin; Mantsyzov, Alexey; Ivantcova, Polina; Sokolov, Mikhail; Churakov, Andrei; Brase, Stefan; Zefirov, Nikolay; Polshakov, Vladimir. "Control of Azomethine Cycloaddition Stereochemistry by CF3 Group: Structural Diversity of Fluorinated beta-Proline Dimers" Org. Lett. 18, 4698-4701 (2016).
PubMed: 27574905

Assembly members:

Assembly members:
Beta-Proline_dimer, polymer, 2 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-Proline_dimer: XX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	36
1H chemical shifts	43

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Beta-Proline dimer	1

Entities:

Entity 1, Beta-Proline dimer 2 residues - Formula weight is not available

1

UVR

Samples:

sample_1: Beta-Proline dimer5 – 7 mM; chloroform, [U-2H], 100%

sample_conditions_1: temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
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-1H ROESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HMBC	sample_1	isotropic	sample_conditions_1

Software:

CNSSOLVE, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

SPARKY, Goddard - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TOPSPIN v2.1, Bruker Biospin - collection

NMR spectrometers:

Bruker Avance 600 MHz