data_bmse012324
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID bmse012324
_Entry.Title 5-(methylsulfonylmethyl)-1H-pyrazole
_Entry.Type 'metabolite/natural product'
_Entry.Version_type original
_Entry.Submission_date 2023-04-05
_Entry.Accession_date 2023-04-05
_Entry.Last_release_date 2023-08-11
_Entry.Original_release_date 2023-08-11
_Entry.Origination author
_Entry.NMR_STAR_version 3.2.10.4
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.12018/bmse012324
loop_
_Entry_experimental_methods.ID
_Entry_experimental_methods.Method
_Entry_experimental_methods.Subtype
_Entry_experimental_methods.Entry_ID
1 NMR solution bmse012324
stop_
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Entry_ID
1 Sridhar Sreeramulu S. bmse012324
2 Christian Richter C. bmse012324
3 Harald Schwalbe H. bmse012324
4 Hannes Berg . bmse012324
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Entry_ID
1 EUOS bmse012324
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Type
_Release.Author
_Release.Entry_ID
1 NMR-STAR 3.2.1.18 2023-11-09 original author bmse012324
stop_
loop_
_Auxiliary_files.ID
_Auxiliary_files.Name
_Auxiliary_files.Format
_Auxiliary_files.URI
_Auxiliary_files.Details
_Auxiliary_files.Entry_ID
1 bmse012324.mol sdf na 'Structure Definition File' bmse012324
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID bmse012324
_Citation.ID 1
_Citation.PubMed_ID 32533387
_Citation.DOI 10.1007/s10858-020-00327-9
_Citation.Title 'NMR quality control of fragment libraries for screening.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J Biomol NMR'
_Citation.Journal_name_full 'Journal of biomolecular NMR'
_Citation.Journal_volume 74
_Citation.Journal_issue 10-11
_Citation.Journal_ISSN 1573-5001
_Citation.Page_first 555
_Citation.Page_last 563
_Citation.Year 2020
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Sridhar Sreeramulu S. bmse012324 1
2 Christian Richter C. bmse012324 1
3 Till Kuehn T. bmse012324 1
4 Kamal Azzaoui K. bmse012324 1
5 'Marcel Jules Jose' Blommers . bmse012324 1
6 Rebecca 'Del Conte' R. bmse012324 1
7 Marco Fragai M. bmse012324 1
8 Nils Trieloff N. bmse012324 1
9 Peter Schmieder P. bmse012324 1
10 Marc Nazare M. bmse012324 1
11 Edgar Specker E. bmse012324 1
12 Vladimir Ivanov V. bmse012324 1
13 Hartmut Oschkinat H. bmse012324 1
14 Lucia Banci L. bmse012324 1
15 Harald Schwalbe H. bmse012324 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID bmse012324
_Assembly.ID 1
_Assembly.Name 5-(methylsulfonylmethyl)-1H-pyrazole
_Assembly.Number_of_components 1
_Assembly.Thiol_state 'not present'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 chem_comp_1 1 yes native no no bmse012324 1
stop_
loop_
_Atom.Assembly_atom_ID
_Atom.Entity_assembly_ID
_Atom.Entity_ID
_Atom.Comp_index_ID
_Atom.Seq_ID
_Atom.Atom_ID
_Atom.Type_symbol
_Atom.Entry_ID
_Atom.Assembly_ID
1 1 1 1 1 C1 C bmse012324 1
2 1 1 1 1 C2 C bmse012324 1
3 1 1 1 1 C3 C bmse012324 1
4 1 1 1 1 C4 C bmse012324 1
5 1 1 1 1 C5 C bmse012324 1
6 1 1 1 1 N6 N bmse012324 1
7 1 1 1 1 N7 N bmse012324 1
8 1 1 1 1 O8 O bmse012324 1
9 1 1 1 1 O9 O bmse012324 1
10 1 1 1 1 S10 S bmse012324 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID bmse012324
_Entity.ID 1
_Entity.Name 5-(methylsulfonylmethyl)-1H-pyrazole
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_label chem_comp_1
_Entity.Number_of_monomers 1
_Entity.Number_of_nonpolymer_components 1
_Entity.Thiol_state 'not present'
_Entity.Formula_weight 160.19422
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 chem_comp_1 bmse012324 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse012324
_Chem_comp.Name 5-(methylsulfonylmethyl)-1H-pyrazole
_Chem_comp.Number_atoms_all 10
_Chem_comp.InChI_code InChI=1S/C5H8N2O2S/c1-10(8,9)4-5-2-3-6-7-5/h2-3H,4H2,1H3,(H,6,7)
_Chem_comp.Formal_charge 0
_Chem_comp.Aromatic yes
_Chem_comp.Formula C5H8N2O2S
_Chem_comp.Formula_weight 160.19422
_Chem_comp.Formula_mono_iso_wt_nat 160.030648506
_Chem_comp.Formula_mono_iso_wt_13C 165.047422696
_Chem_comp.Formula_mono_iso_wt_15N 162.02471829200002
_Chem_comp.Formula_mono_iso_wt_13C_15N 167.04149248200002
_Chem_comp.Image_file_name bmse012324.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse012324.sdf
_Chem_comp.Struct_file_format sdf
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
CS(=O)(=O)Cc1cc[nH]n1 SMILES_CANONICAL RDKit 2022.03.5 bmse012324
CS(=O)(=O)Cc1cc[nH]n1 SMILES_ISOMERIC RDKit 2022.03.5 bmse012324
CS(=O)(=O)Cc1cc[nH]n1 SMILES RDKit 2022.03.5 bmse012324
CS(=O)(=O)Cc1cc[nH]n1 SMILES_CANONICAL OpenBabel 3.1.0 bmse012324
CS(=O)(=O)Cc1cc[nH]n1 SMILES OpenBabel 3.1.0 bmse012324
InChI=1S/C5H8N2O2S/c1-10(8,9)4-5-2-3-6-7-5/h2-3H,4H2,1H3,(H,6,7) InChI OpenBabel 3.1.0 bmse012324
UMAOEOPCSCXTLY-UHFFFAOYSA-N InChI_KEY OpenBabel 3.1.0 bmse012324
InChI=1S/C5H8N2O2S/c1-10(8,9)4-5-2-3-6-7-5/h2-3H,4H2,1H3,(H,6,7) InChI ALATIS na bmse012324
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Entry_ID
C1 C N 0 no 1 bmse012324
C2 C N 0 yes 2 bmse012324
C3 C N 0 yes 3 bmse012324
C4 C N 0 no 4 bmse012324
C5 C N 0 yes 5 bmse012324
N6 N N 0 yes 6 bmse012324
N7 N N 0 yes 7 bmse012324
O8 O N 0 no 8 bmse012324
O9 O N 0 no 9 bmse012324
S10 S N 0 no 10 bmse012324
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
C10 C1 ALATIS bmse012324
C6 C2 ALATIS bmse012324
C9 C3 ALATIS bmse012324
C3 C4 ALATIS bmse012324
C4 C5 ALATIS bmse012324
N5 N6 ALATIS bmse012324
N2 N7 ALATIS bmse012324
O7 O8 ALATIS bmse012324
O8 O9 ALATIS bmse012324
S1 S10 ALATIS bmse012324
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Entry_ID
1 covalent AROM C2 C3 yes N 1 bmse012324
2 covalent SING C4 C5 no N 2 bmse012324
3 covalent AROM C5 C2 yes N 3 bmse012324
4 covalent AROM N6 C3 yes N 4 bmse012324
5 covalent AROM N7 C5 yes N 5 bmse012324
6 covalent AROM N7 N6 yes N 6 bmse012324
7 covalent SING S10 C1 no N 7 bmse012324
8 covalent SING S10 C4 no N 8 bmse012324
9 covalent DOUB S10 O8 no N 9 bmse012324
10 covalent DOUB S10 O9 no N 10 bmse012324
stop_
loop_
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_ID
EU-OPENSCREEN EOS103069 'compound ID' bmse012324
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse012324
_Sample.ID 1
_Sample.Name 'sample 1'
_Sample.Type solution
_Sample.Aggregate_sample_number 1
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_units
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 5-(methylsulfonylmethyl)-1H-pyrazole 'natural abundance' 1 $assembly_1 1 $entity_1 solute 2 mM bmse012324 1
2 'Sodium phosphate' 'natural abundance' . . . . buffer 25 mM bmse012324 1
3 'Sodium chloride' 'natural abundance' . . . . salt 150 mM bmse012324 1
4 DSS 'natural abundance' . . . . reference 10 uM bmse012324 1
5 H2O 'natural abundance' . . . . solvent 95 % bmse012324 1
6 DMSO '[2H U-100%]' . . . . solvent 5 % bmse012324 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse012324
_Sample_condition_list.ID 1
_Sample_condition_list.Name 'sample conditions 1'
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.5 . pH bmse012324 1
pressure 1 . atm bmse012324 1
temperature 298 0.1 K bmse012324 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse012324
_Software.ID 1
_Software.Name TopSpin
_Software.Version 4.0.3
loop_
_Vendor.Name
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse012324 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' bmse012324 1
'peak picking' bmse012324 1
processing bmse012324 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID bmse012324
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'spectrometer Bruker'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID bmse012324
_Experiment_list.ID 1
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $NMR_spectrometer_1 bmse012324 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Content
_Experiment_file.Directory_path
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse012324 1
1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse012324 1
1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse012324 1
1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse012324 1
1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse012324 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID bmse012324
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name 'chem shift ref set'
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' ppm 0.0 internal direct 1.0 bmse012324 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID bmse012324
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name 'spectral peaks 1D 1H'
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Details 'F1: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse012324 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse012324 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse012324 1
2 bmse012324 1
3 bmse012324 1
4 bmse012324 1
5 bmse012324 1
6 bmse012324 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Details
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 7.6710 10_d_Q3 bmse012324 1
2 1 2.5704 DMSO bmse012324 1
3 1 4.6544 SUP bmse012324 1
4 1 6.4308 8_d_Q2 bmse012324 1
5 1 0.0357 TMS bmse012324 1
6 1 2.9561 5_s_Q1 bmse012324 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse012324 1
2 bmse012324 1
3 bmse012324 1
4 bmse012324 1
5 bmse012324 1
6 bmse012324 1
7 bmse012324 1
8 bmse012324 1
9 bmse012324 1
10 bmse012324 1
11 bmse012324 1
12 bmse012324 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 7.6730 bmse012324 1
2 1 7.6690 bmse012324 1
3 1 2.5641 bmse012324 1
4 1 2.5675 bmse012324 1
5 1 2.5704 bmse012324 1
6 1 2.5734 bmse012324 1
7 1 2.5768 bmse012324 1
8 1 4.6544 bmse012324 1
9 1 6.4327 bmse012324 1
10 1 6.4288 bmse012324 1
11 1 0.0357 bmse012324 1
12 1 2.9561 bmse012324 1
stop_
loop_
_Peak_coupling.ID
_Peak_coupling.Peak_ID
_Peak_coupling.Spectral_dim_ID
_Peak_coupling.Coupling_val
_Peak_coupling.Entry_ID
_Peak_coupling.Spectral_peak_list_ID
1 1 1 0.0000 bmse012324 1
2 2 1 1.9073 bmse012324 1
3 3 1 0.0000 bmse012324 1
4 4 1 0.0000 bmse012324 1
5 5 1 0.0000 bmse012324 1
6 6 1 0.0000 bmse012324 1
stop_
save_