data_bmse012635

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

save_entry_information_1
   _Entry.Sf_category                       entry_information
   _Entry.Sf_framecode                      entry_information_1
   _Entry.ID                                bmse012635
   _Entry.Title                             1H-pyrazol-4-ylmethanamine
   _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/bmse012635

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

     1   NMR   solution   bmse012635    

   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.   bmse012635    
     2   Christian   Richter      C.   bmse012635    
     3   Harald      Schwalbe     H.   bmse012635    
     4   Hannes      Berg         .    bmse012635    

   stop_

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Entry_ID

     1   EUOS   bmse012635    

   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   bmse012635    

   stop_

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

     1   bmse012635.sdf   sdf   bmse012635.sdf   'Structure Definition File'   bmse012635    

   stop_

save_

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

save_citations_1
   _Citation.Sf_category                 citations
   _Citation.Sf_framecode                citations_1
   _Citation.Entry_ID                    bmse012635
   _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.   bmse012635   1    
     2    Christian             Richter       C.   bmse012635   1    
     3    Till                  Kuehn         T.   bmse012635   1    
     4    Kamal                 Azzaoui       K.   bmse012635   1    
     5    'Marcel Jules Jose'   Blommers      .    bmse012635   1    
     6    Rebecca               'Del Conte'   R.   bmse012635   1    
     7    Marco                 Fragai        M.   bmse012635   1    
     8    Nils                  Trieloff      N.   bmse012635   1    
     9    Peter                 Schmieder     P.   bmse012635   1    
     10   Marc                  Nazare        M.   bmse012635   1    
     11   Edgar                 Specker       E.   bmse012635   1    
     12   Vladimir              Ivanov        V.   bmse012635   1    
     13   Hartmut               Oschkinat     H.   bmse012635   1    
     14   Lucia                 Banci         L.   bmse012635   1    
     15   Harald                Schwalbe      H.   bmse012635   1    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category                      assembly
   _Assembly.Sf_framecode                     assembly_1
   _Assembly.Entry_ID                         bmse012635
   _Assembly.ID                               1
   _Assembly.Name                             1H-pyrazol-4-ylmethanamine
   _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   bmse012635   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   bmse012635   1    
     2   1   1   1   1   C2   C   bmse012635   1    
     3   1   1   1   1   C3   C   bmse012635   1    
     4   1   1   1   1   C4   C   bmse012635   1    
     5   1   1   1   1   N5   N   bmse012635   1    
     6   1   1   1   1   N6   N   bmse012635   1    
     7   1   1   1   1   N7   N   bmse012635   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse012635
   _Entity.ID                               1
   _Entity.Name                             1H-pyrazol-4-ylmethanamine
   _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                   97.11847999999999

   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   bmse012635   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                         bmse012635
   _Chem_comp.Name                             1H-pyrazol-4-ylmethanamine
   _Chem_comp.Number_atoms_all                 7
   _Chem_comp.InChI_code                       InChI=1S/C4H7N3/c5-1-4-2-6-7-3-4/h2-3H,1,5H2,(H,6,7)
   _Chem_comp.Formal_charge                    0
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          C4H7N3
   _Chem_comp.Formula_weight                   97.11847999999999
   _Chem_comp.Formula_mono_iso_wt_nat          97.063997239
   _Chem_comp.Formula_mono_iso_wt_13C          101.077416591
   _Chem_comp.Formula_mono_iso_wt_15N          100.05510191800002
   _Chem_comp.Formula_mono_iso_wt_13C_15N      104.06852127000002
   _Chem_comp.Image_file_name                  bmse012635.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse012635.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

     NCc1cn[nH]c1                                           SMILES_CANONICAL   RDKit       2022.03.5   bmse012635    
     NCc1cn[nH]c1                                           SMILES_ISOMERIC    RDKit       2022.03.5   bmse012635    
     NCc1cn[nH]c1                                           SMILES             RDKit       2022.03.5   bmse012635    
     NCc1c[nH]nc1                                           SMILES_CANONICAL   OpenBabel   3.1.0       bmse012635    
     NCc1c[nH]nc1                                           SMILES             OpenBabel   3.1.0       bmse012635    
     InChI=1S/C4H7N3/c5-1-4-2-6-7-3-4/h2-3H,1,5H2,(H,6,7)   InChI              OpenBabel   3.1.0       bmse012635    
     LIDZELUIEIAIDJ-UHFFFAOYSA-N                            InChI_KEY          OpenBabel   3.1.0       bmse012635    
     InChI=1S/C4H7N3/c5-1-4-2-6-7-3-4/h2-3H,1,5H2,(H,6,7)   InChI              ALATIS      na          bmse012635    

   stop_

   loop_
      _Chem_comp_identifier.Identifier
      _Chem_comp_identifier.Type
      _Chem_comp_identifier.Program
      _Chem_comp_identifier.Program_version
      _Chem_comp_identifier.Entry_ID

     b'1H-pyrazol-4-ylmethanamine'   'IUPAC NAME'   http://cactus.nci.nih.gov/chemical/structure   na   bmse012635    

   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   bmse012635    
     C2   C   N   0   yes   2   bmse012635    
     C3   C   N   0   yes   3   bmse012635    
     C4   C   N   0   yes   4   bmse012635    
     N5   N   N   0   no    5   bmse012635    
     N6   N   N   0   yes   6   bmse012635    
     N7   N   N   0   yes   7   bmse012635    

   stop_

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

     C2   C1   ALATIS   bmse012635    
     C4   C2   ALATIS   bmse012635    
     C5   C3   ALATIS   bmse012635    
     C1   C4   ALATIS   bmse012635    
     N3   N5   ALATIS   bmse012635    
     N7   N6   ALATIS   bmse012635    
     N6   N7   ALATIS   bmse012635    

   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   C1   N5   no    N   1   bmse012635    
     2   covalent   AROM   C2   N6   yes   N   2   bmse012635    
     3   covalent   AROM   C3   N7   yes   N   3   bmse012635    
     4   covalent   SING   C4   C1   no    N   4   bmse012635    
     5   covalent   AROM   C4   C2   yes   N   5   bmse012635    
     6   covalent   AROM   C4   C3   yes   N   6   bmse012635    
     7   covalent   AROM   N7   N6   yes   N   7   bmse012635    

   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   EOS103466   'compound ID'   bmse012635    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category                     sample
   _Sample.Sf_framecode                    sample_1
   _Sample.Entry_ID                        bmse012635
   _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   1H-pyrazol-4-ylmethanamine   'natural abundance'   1   $assembly_1   1   $entity_1   solute      2     mM   bmse012635   1    
     2   'Sodium phosphate'           'natural abundance'   .   .             .   .           buffer      25    mM   bmse012635   1    
     3   'Sodium chloride'            'natural abundance'   .   .             .   .           salt        150   mM   bmse012635   1    
     4   DSS                          'natural abundance'   .   .             .   .           reference   10    uM   bmse012635   1    
     5   H2O                          'natural abundance'   .   .             .   .           solvent     95    %    bmse012635   1    
     6   DMSO                         '[2H U-100%]'         .   .             .   .           solvent     5     %    bmse012635   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      bmse012635
   _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    bmse012635   1    
     pressure      1     .     atm   bmse012635   1    
     temperature   298   0.1   K     bmse012635   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse012635
   _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/   bmse012635   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'data analysis'   bmse012635   1    
     'peak picking'    bmse012635   1    
     processing        bmse012635   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        bmse012635
   _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      bmse012635
   _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   bmse012635   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/             bmse012635   1    
     1   cmcproject.xml          text/xml         'spectrum analysis'          nmr/set01/1/pdata/1/   bmse012635   1    
     1   multiplet.txt           text             'Peak list'                  nmr/set01/1/pdata/1/   bmse012635   1    
     1   spectrum_overview.pdf   pdf              'Spectrum image'             nmr/set01/1/pdata/1/   bmse012635   1    
     1   spectrum_overview.png   image/png        'Spectral image'             nmr/set01/1/pdata/1/   bmse012635   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              bmse012635
   _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   bmse012635   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                        bmse012635
   _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   bmse012635   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   bmse012635   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse012635   1    
     2   bmse012635   1    
     3   bmse012635   1    
     4   bmse012635   1    
     5   bmse012635   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   4.1468   8_s_Q1     bmse012635   1    
     2   1   4.7696   SUP        bmse012635   1    
     3   1   2.6786   DMSO       bmse012635   1    
     4   1   0.0000   TMS        bmse012635   1    
     5   1   7.7958   5,6_m_Q2   bmse012635   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse012635   1    
     2    bmse012635   1    
     3    bmse012635   1    
     4    bmse012635   1    
     5    bmse012635   1    
     6    bmse012635   1    
     7    bmse012635   1    
     8    bmse012635   1    
     9    bmse012635   1    
     10   bmse012635   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   4.1468   bmse012635   1    
     2    1   4.7696   bmse012635   1    
     3    1   2.6724   bmse012635   1    
     4    1   2.6755   bmse012635   1    
     5    1   2.6787   bmse012635   1    
     6    1   2.6816   bmse012635   1    
     7    1   2.6847   bmse012635   1    
     8    1   0.0000   bmse012635   1    
     9    1   7.8099   bmse012635   1    
     10   1   7.7817   bmse012635   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    bmse012635   1    
     2   2   1   0.0000    bmse012635   1    
     3   3   1   1.8448    bmse012635   1    
     4   4   1   0.0000    bmse012635   1    
     5   5   1   16.9643   bmse012635   1    

   stop_

save_
