data_bmse012307

#######################
#  Entry information  #
#######################

save_entry_information_1
   _Entry.Sf_category                       entry_information
   _Entry.Sf_framecode                      entry_information_1
   _Entry.ID                                bmse012307
   _Entry.Title                             3-(methoxymethyl)-5-methyl-1H-1,2,4-triazole
   _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/bmse012307

   loop_
      _Entry_experimental_methods.ID
      _Entry_experimental_methods.Method
      _Entry_experimental_methods.Subtype
      _Entry_experimental_methods.Entry_ID

     1   NMR   solution   bmse012307    

   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.   bmse012307    
     2   Christian   Richter      C.   bmse012307    
     3   Harald      Schwalbe     H.   bmse012307    
     4   Hannes      Berg         .    bmse012307    

   stop_

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Entry_ID

     1   EUOS   bmse012307    

   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   bmse012307    

   stop_

   loop_
      _Auxiliary_files.ID
      _Auxiliary_files.Name
      _Auxiliary_files.Format
      _Auxiliary_files.URI
      _Auxiliary_files.Details
      _Auxiliary_files.Entry_ID

     1   bmse012307.mol   sdf   na   'Structure Definition File'   bmse012307    

   stop_

save_

###############
#  Citations  #
###############

save_citations_1
   _Citation.Sf_category                 citations
   _Citation.Sf_framecode                citations_1
   _Citation.Entry_ID                    bmse012307
   _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.   bmse012307   1    
     2    Christian             Richter       C.   bmse012307   1    
     3    Till                  Kuehn         T.   bmse012307   1    
     4    Kamal                 Azzaoui       K.   bmse012307   1    
     5    'Marcel Jules Jose'   Blommers      .    bmse012307   1    
     6    Rebecca               'Del Conte'   R.   bmse012307   1    
     7    Marco                 Fragai        M.   bmse012307   1    
     8    Nils                  Trieloff      N.   bmse012307   1    
     9    Peter                 Schmieder     P.   bmse012307   1    
     10   Marc                  Nazare        M.   bmse012307   1    
     11   Edgar                 Specker       E.   bmse012307   1    
     12   Vladimir              Ivanov        V.   bmse012307   1    
     13   Hartmut               Oschkinat     H.   bmse012307   1    
     14   Lucia                 Banci         L.   bmse012307   1    
     15   Harald                Schwalbe      H.   bmse012307   1    

   stop_

save_

#############################################
#  Molecular system (assembly) description  #
#############################################

save_assembly_1
   _Assembly.Sf_category                      assembly
   _Assembly.Sf_framecode                     assembly_1
   _Assembly.Entry_ID                         bmse012307
   _Assembly.ID                               1
   _Assembly.Name                             3-(methoxymethyl)-5-methyl-1H-1,2,4-triazole
   _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   bmse012307   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   bmse012307   1    
     2   1   1   1   1   C2   C   bmse012307   1    
     3   1   1   1   1   C3   C   bmse012307   1    
     4   1   1   1   1   C4   C   bmse012307   1    
     5   1   1   1   1   C5   C   bmse012307   1    
     6   1   1   1   1   N6   N   bmse012307   1    
     7   1   1   1   1   N7   N   bmse012307   1    
     8   1   1   1   1   N8   N   bmse012307   1    
     9   1   1   1   1   O9   O   bmse012307   1    

   stop_

save_

    ####################################
    #  Biological polymers and ligands #
    ####################################

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse012307
   _Entity.ID                               1
   _Entity.Name                             3-(methoxymethyl)-5-methyl-1H-1,2,4-triazole
   _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                   127.14445999999998

   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   bmse012307   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                         bmse012307
   _Chem_comp.Name                             3-(methoxymethyl)-5-methyl-1H-1,2,4-triazole
   _Chem_comp.Number_atoms_all                 9
   _Chem_comp.InChI_code                       InChI=1S/C5H9N3O/c1-4-6-5(3-9-2)8-7-4/h3H2,1-2H3,(H,6,7,8)
   _Chem_comp.Formal_charge                    0
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          C5H9N3O
   _Chem_comp.Formula_weight                   127.14445999999998
   _Chem_comp.Formula_mono_iso_wt_nat          127.074561923
   _Chem_comp.Formula_mono_iso_wt_13C          132.091336113
   _Chem_comp.Formula_mono_iso_wt_15N          130.06566660200002
   _Chem_comp.Formula_mono_iso_wt_13C_15N      135.08244079200003
   _Chem_comp.Image_file_name                  bmse012307.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse012307.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

     COCc1nc(C)n[nH]1                                             SMILES_CANONICAL   RDKit       2022.03.5   bmse012307    
     COCc1nc(C)n[nH]1                                             SMILES_ISOMERIC    RDKit       2022.03.5   bmse012307    
     COCc1nc(C)n[nH]1                                             SMILES             RDKit       2022.03.5   bmse012307    
     COCc1[nH]nc(n1)C                                             SMILES_CANONICAL   OpenBabel   3.1.0       bmse012307    
     COCc1[nH]nc(n1)C                                             SMILES             OpenBabel   3.1.0       bmse012307    
     InChI=1S/C5H9N3O/c1-4-6-5(3-9-2)8-7-4/h3H2,1-2H3,(H,6,7,8)   InChI              OpenBabel   3.1.0       bmse012307    
     SKGYUAPCEREGNQ-UHFFFAOYSA-N                                  InChI_KEY          OpenBabel   3.1.0       bmse012307    
     InChI=1S/C5H9N3O/c1-4-6-5(3-9-2)8-7-4/h3H2,1-2H3,(H,6,7,8)   InChI              ALATIS      na          bmse012307    

   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   bmse012307    
     C2   C   N   0   no    2   bmse012307    
     C3   C   N   0   no    3   bmse012307    
     C4   C   N   0   yes   4   bmse012307    
     C5   C   N   0   yes   5   bmse012307    
     N6   N   N   0   yes   6   bmse012307    
     N7   N   N   0   yes   7   bmse012307    
     N8   N   N   0   yes   8   bmse012307    
     O9   O   N   0   no    9   bmse012307    

   stop_

   loop_
      _Atom_nomenclature.Atom_ID
      _Atom_nomenclature.Atom_name
      _Atom_nomenclature.Naming_system
      _Atom_nomenclature.Entry_ID

     C7   C1   ALATIS   bmse012307    
     C9   C2   ALATIS   bmse012307    
     C6   C3   ALATIS   bmse012307    
     C5   C4   ALATIS   bmse012307    
     C3   C5   ALATIS   bmse012307    
     N1   N6   ALATIS   bmse012307    
     N2   N7   ALATIS   bmse012307    
     N4   N8   ALATIS   bmse012307    
     O8   O9   ALATIS   bmse012307    

   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   SING   C3   O9   no    N   1   bmse012307    
     2   covalent   SING   C4   C1   no    N   2   bmse012307    
     3   covalent   SING   C5   C3   no    N   3   bmse012307    
     4   covalent   AROM   C5   N8   yes   N   4   bmse012307    
     5   covalent   AROM   N6   C4   yes   N   5   bmse012307    
     6   covalent   AROM   N6   C5   yes   N   6   bmse012307    
     7   covalent   AROM   N7   C4   yes   N   7   bmse012307    
     8   covalent   AROM   N7   N8   yes   N   8   bmse012307    
     9   covalent   SING   O9   C2   no    N   9   bmse012307    

   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   EOS103050   'compound ID'   bmse012307    

   stop_

save_

#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

save_sample_1
   _Sample.Sf_category                     sample
   _Sample.Sf_framecode                    sample_1
   _Sample.Entry_ID                        bmse012307
   _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   3-(methoxymethyl)-5-methyl-1H-1,2,4-triazole   'natural abundance'   1   $assembly_1   1   $entity_1   solute      2     mM   bmse012307   1    
     2   'Sodium phosphate'                             'natural abundance'   .   .             .   .           buffer      25    mM   bmse012307   1    
     3   'Sodium chloride'                              'natural abundance'   .   .             .   .           salt        150   mM   bmse012307   1    
     4   DSS                                            'natural abundance'   .   .             .   .           reference   10    uM   bmse012307   1    
     5   H2O                                            'natural abundance'   .   .             .   .           solvent     95    %    bmse012307   1    
     6   DMSO                                           '[2H U-100%]'         .   .             .   .           solvent     5     %    bmse012307   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      bmse012307
   _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    bmse012307   1    
     pressure      1     .     atm   bmse012307   1    
     temperature   298   0.1   K     bmse012307   1    

   stop_

save_

############################
#  Computer software used  #
############################

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse012307
   _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/   bmse012307   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'data analysis'   bmse012307   1    
     'peak picking'    bmse012307   1    
     processing        bmse012307   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        bmse012307
   _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      bmse012307
   _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   bmse012307   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/             bmse012307   1    
     1   cmcproject.xml          text/xml         'spectrum analysis'          nmr/set01/1/pdata/1/   bmse012307   1    
     1   multiplet.txt           text             'Peak list'                  nmr/set01/1/pdata/1/   bmse012307   1    
     1   spectrum_overview.pdf   pdf              'Spectrum image'             nmr/set01/1/pdata/1/   bmse012307   1    
     1   spectrum_overview.png   image/png        'Spectral image'             nmr/set01/1/pdata/1/   bmse012307   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              bmse012307
   _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   bmse012307   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                        bmse012307
   _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   bmse012307   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   bmse012307   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse012307   1    
     2   bmse012307   1    
     3   bmse012307   1    
     4   bmse012307   1    
     5   bmse012307   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   4.6544   SUP      bmse012307   1    
     2   1   3.2824   3_s_Q2   bmse012307   1    
     3   1   2.5702   DMSO     bmse012307   1    
     4   1   0.0354   TMS      bmse012307   1    
     5   1   2.3156   9_s_Q1   bmse012307   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse012307   1    
     2   bmse012307   1    
     3   bmse012307   1    
     4   bmse012307   1    
     5   bmse012307   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   4.6544   bmse012307   1    
     2   1   3.2824   bmse012307   1    
     3   1   2.5702   bmse012307   1    
     4   1   0.0354   bmse012307   1    
     5   1   2.3156   bmse012307   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   bmse012307   1    
     2   2   1   0.0000   bmse012307   1    
     3   3   1   0.0000   bmse012307   1    
     4   4   1   0.0000   bmse012307   1    
     5   5   1   0.0000   bmse012307   1    

   stop_

save_
