data_bmse000836

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000836
   _Entry.Title                         Iodoquinol
   _Entry.Version_type                  update
   _Entry.Submission_date               2011-10-28
   _Entry.Accession_date                2011-10-28
   _Entry.Last_release_date             2011-12-14
   _Entry.Original_release_date         2011-10-28
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.7
   _Entry.Original_NMR_STAR_version     3.1.1.7
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000836
   _Entry.BMRB_internal_directory_name  Iodoquinol

   loop_
      _Entry_author.Ordinal
      _Entry_author.Given_name
      _Entry_author.Family_name
      _Entry_author.Middle_initials
      _Entry_author.Entry_ID

     1   Francisca   Jofre      ?    bmse000836    
     2   Mark        Anderson   E.   bmse000836    
     3   John        Markley    L.   bmse000836    

   stop_

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Organization_full_name
      _Entry_src.Organization_initials
      _Entry_src.Entry_ID

     1   metabolomics   'National Magnetic Facility at Madison'   NMRFAM   bmse000836    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000836    

   stop_

   loop_
      _Release.Release_number
      _Release.Format_type
      _Release.Format_version
      _Release.Date
      _Release.Submission_date
      _Release.Type
      _Release.Author
      _Release.Detail
      _Release.Entry_ID

     1   .   .   2011-10-28   2011-10-28   original   BMRB   'Original spectra from MMC'                                                            bmse000836    
     2   .   .   2011-11-03   2011-11-03   update     BMRB   'Added HSQC with short sweep widths to experiment list'                                bmse000836    
     3   .   .   2011-11-03   2011-11-03   update     BMRB   'Added or updated data for 1H at 0.5 and 2mM'                                          bmse000836    
     4   .   .   2011-12-14   2011-12-14   update     BMRB   'Set Assembly.Name to match Chem_comp.name'                                            bmse000836    
     5   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000836    
     6   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000836    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000836
   _Citation.ID            1
   _Citation.Class         'reference citation'
   _Citation.PubMed_ID     17170002
   _Citation.Title         'Database resources of the National Center for Biotechnology Information.'
   _Citation.Status        published
   _Citation.Type          internet
   _Citation.WWW_URL       http://pubchem.ncbi.nlm.nih.gov/
   _Citation.Year          2006

   loop_
      _Citation_author.Ordinal
      _Citation_author.Given_name
      _Citation_author.Family_name
      _Citation_author.First_initial
      _Citation_author.Middle_initials
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

     1    D.   Wheeler      D.   L.   bmse000836   1    
     2    T.   Barrett      T.   ?    bmse000836   1    
     3    D.   Benson       D.   A.   bmse000836   1    
     4    S.   Bryant       S.   H.   bmse000836   1    
     5    K.   Canese       K.   ?    bmse000836   1    
     6    V.   Chetvenin    V.   ?    bmse000836   1    
     7    D.   Church       D.   M.   bmse000836   1    
     8    M.   DiCuccio     M.   ?    bmse000836   1    
     9    R.   Edgar        R.   ?    bmse000836   1    
     10   S.   Federhen     S.   ?    bmse000836   1    
     11   L.   Geer         L.   Y.   bmse000836   1    
     12   W.   Helmberg     W.   ?    bmse000836   1    
     13   Y.   Kapustin     Y.   ?    bmse000836   1    
     14   D.   Kenton       D.   L.   bmse000836   1    
     15   O.   Khovayko     O.   ?    bmse000836   1    
     16   D.   Lipman       D.   J.   bmse000836   1    
     17   T.   Madden       T.   L.   bmse000836   1    
     18   D.   Maglott      D.   R.   bmse000836   1    
     19   J.   Ostell       J.   ?    bmse000836   1    
     20   K.   Pruitt       K.   D.   bmse000836   1    
     21   G.   Schuler      G.   D.   bmse000836   1    
     22   L.   Schriml      L.   M.   bmse000836   1    
     23   E.   Sequeira     E.   ?    bmse000836   1    
     24   S.   Sherry       S.   T.   bmse000836   1    
     25   K.   Sirotkin     K.   ?    bmse000836   1    
     26   A.   Souvorov     A.   ?    bmse000836   1    
     27   G.   Starchenko   G.   ?    bmse000836   1    
     28   T.   Suzek        T.   O.   bmse000836   1    
     29   R.   Tatusov      R.   ?    bmse000836   1    
     30   T.   Tatusova     T.   A.   bmse000836   1    
     31   L.   Bagner       L.   ?    bmse000836   1    
     32   E.   Yaschenko    E.   ?    bmse000836   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000836
   _Assembly.ID                    1
   _Assembly.Name                  Iodoquinol
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not reported'

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _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   Iodoquinol   1   $Iodoquinol   yes   native   no   no   bmse000836   1    

   stop_

save_

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

save_Iodoquinol
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Iodoquinol
   _Entity.Entry_ID                         bmse000836
   _Entity.ID                               1
   _Entity.Name                             Iodoquinol
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not reported'

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1   1   $chem_comp_1   bmse000836   1    

   stop_

save_

    ####################
    #  Natural source  #
    ####################

save_natural_source
   _Entity_natural_src_list.Sf_category   natural_source
   _Entity_natural_src_list.Sf_framecode  natural_source
   _Entity_natural_src_list.Entry_ID      bmse000836
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $Iodoquinol   'not applicable'   bmse000836   1    

   stop_

save_

    #########################
    #  Experimental source  #
    #########################

save_experimental_source
   _Entity_experimental_src_list.Sf_category   experimental_source
   _Entity_experimental_src_list.Sf_framecode  experimental_source
   _Entity_experimental_src_list.Entry_ID      bmse000836
   _Entity_experimental_src_list.ID            1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

     1   1   $Iodoquinol   'chemical synthesis'   bmse000836   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                     bmse000836
   _Chem_comp.ID                           1
   _Chem_comp.Name                         Iodoquinol
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000836
   _Chem_comp.InChI_code                   InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C9 H5 N O I2'
   _Chem_comp.Formula_weight               396.95104
   _Chem_comp.Formula_mono_iso_wt_nat      396.8460497878
   _Chem_comp.Formula_mono_iso_wt_13C      405.876243328
   _Chem_comp.Formula_mono_iso_wt_15N      397.843084681
   _Chem_comp.Formula_mono_iso_wt_13C_15N  406.8732782212
   _Chem_comp.Image_file_name              bmse000836.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000836.mol
   _Chem_comp.Struct_file_format           mol

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

     Iodoquinol                         synonym   bmse000836   1    
     5,7-Diiodo-8-hydroxyquinoline      synonym   bmse000836   1    
     Moebiquin                          synonym   bmse000836   1    
     Dijodoxichinoline                  synonym   bmse000836   1    
     Dyodin                             synonym   bmse000836   1    
     Zoaquin                            synonym   bmse000836   1    
     5,7-Diodo-8-quinolinol             synonym   bmse000836   1    
     '8-Quinolinol, 5,7-diiodo-'        synonym   bmse000836   1    
     Diiodohydroxyquinolinum            synonym   bmse000836   1    
     Enterodiamoebin                    synonym   bmse000836   1    
     Diiodoidrossichinolina             synonym   bmse000836   1    
     Diiodohydroxyquinoline             synonym   bmse000836   1    
     Diodoxyquinoleine                  synonym   bmse000836   1    
     Diiodohydroxyquinoleine            synonym   bmse000836   1    
     Diamoebin                          synonym   bmse000836   1    
     Yodoxin                            synonym   bmse000836   1    
     Di-quinol                          synonym   bmse000836   1    
     Stanquinate                        synonym   bmse000836   1    
     Dijodoxichinolinum                 synonym   bmse000836   1    
     Diodohydroxyquin                   synonym   bmse000836   1    
     Diodoxylin                         synonym   bmse000836   1    
     Quinadome                          synonym   bmse000836   1    
     5,7-Diiodo-8-quinolinol            synonym   bmse000836   1    
     Disoquin                           synonym   bmse000836   1    
     Cor-Tar-Quin                       synonym   bmse000836   1    
     Lanodoxin                          synonym   bmse000836   1    
     Diiodohydroxyquin                  synonym   bmse000836   1    
     Diodoquin                          synonym   bmse000836   1    
     5,7-Diiodo-oxine                   synonym   bmse000836   1    
     Enterosept                         synonym   bmse000836   1    
     Direxiode                          synonym   bmse000836   1    
     Diiodoquin                         synonym   bmse000836   1    
     Dinoleine                          synonym   bmse000836   1    
     Fluoraquin                         synonym   bmse000836   1    
     Rafamebin                          synonym   bmse000836   1    
     Searlequin                         synonym   bmse000836   1    
     Ioquin                             synonym   bmse000836   1    
     Sebaquin                           synonym   bmse000836   1    
     Diiodohidroxiquinoleina            synonym   bmse000836   1    
     8-Hydroxy-5,7-diiodoquinoline      synonym   bmse000836   1    
     '5,7-Diiod-8-chinolinol [IUPAC]'   synonym   bmse000836   1    
     Embequin                           synonym   bmse000836   1    
     5,7-diiodoquinolin-8-ol            synonym   bmse000836   1    
     Diodoquine                         synonym   bmse000836   1    
     Panaquin                           synonym   bmse000836   1    
     Floraquin                          synonym   bmse000836   1    

   stop_

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

     InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H   INCHI   na       na      bmse000836   1    
     InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H   INCHI   ALATIS   3.003   bmse000836   1    

   stop_

   loop_
      _Chem_comp_systematic_name.Name
      _Chem_comp_systematic_name.Naming_system
      _Chem_comp_systematic_name.Entry_ID
      _Chem_comp_systematic_name.Comp_ID

     5,7-diiodoquinolin-8-ol         PUBCHEM_IUPAC_NAME               bmse000836   1    
     5,7-diiodoquinolin-8-ol         PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000836   1    
     5,7-diiodoquinolin-8-ol         PUBCHEM_IUPAC_OPENEYE_NAME       bmse000836   1    
     5,7-diiodo-8-quinolinol         PUBCHEM_IUPAC_CAS_NAME           bmse000836   1    
     5,7-bis(iodanyl)quinolin-8-ol   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000836   1    

   stop_

   loop_
      _Chem_comp_SMILES.Type
      _Chem_comp_SMILES.String
      _Chem_comp_SMILES.Entry_ID
      _Chem_comp_SMILES.Comp_ID

     Canonical   C1=CC2=C(C(=C(C=C2I)I)O)N=C1   bmse000836   1    
     Isomeric    C1=CC2=C(C(=C(C=C2I)I)O)N=C1   bmse000836   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     I10   I   3.7320   2.1550    1    bmse000836   1    
     I11   I   2.0000   -0.8450   2    bmse000836   1    
     O13   O   3.7320   -1.8450   3    bmse000836   1    
     N12   N   5.4920   -0.8797   4    bmse000836   1    
     C5    C   4.5981   0.6550    5    bmse000836   1    
     C8    C   4.5981   -0.3450   6    bmse000836   1    
     C9    C   3.7320   -0.8450   7    bmse000836   1    
     C6    C   3.7320   1.1550    8    bmse000836   1    
     C2    C   5.4920   1.1897    9    bmse000836   1    
     C7    C   2.8660   -0.3450   10   bmse000836   1    
     C4    C   2.8660   0.6550    11   bmse000836   1    
     C1    C   6.3981   0.6758    12   bmse000836   1    
     C3    C   6.3981   -0.3658   13   bmse000836   1    
     H15   H   5.4848   1.8096    14   bmse000836   1    
     H17   H   2.3291   0.9650    15   bmse000836   1    
     H14   H   6.9338   0.9879    16   bmse000836   1    
     H16   H   6.9338   -0.6779   17   bmse000836   1    
     H18   H   3.1951   -2.1550   18   bmse000836   1    

   stop_

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

     I10   I1    BMRB     bmse000836   1    
     I11   I2    BMRB     bmse000836   1    
     O13   O3    BMRB     bmse000836   1    
     N12   N4    BMRB     bmse000836   1    
     C5    C5    BMRB     bmse000836   1    
     C8    C6    BMRB     bmse000836   1    
     C9    C7    BMRB     bmse000836   1    
     C6    C8    BMRB     bmse000836   1    
     C2    C9    BMRB     bmse000836   1    
     C7    C10   BMRB     bmse000836   1    
     C4    C11   BMRB     bmse000836   1    
     C1    C12   BMRB     bmse000836   1    
     C3    C13   BMRB     bmse000836   1    
     H15   H14   BMRB     bmse000836   1    
     H17   H15   BMRB     bmse000836   1    
     H14   H16   BMRB     bmse000836   1    
     H16   H17   BMRB     bmse000836   1    
     H18   H18   BMRB     bmse000836   1    
     I10   I10   ALATIS   bmse000836   1    
     I11   I11   ALATIS   bmse000836   1    
     O13   O13   ALATIS   bmse000836   1    
     N12   N12   ALATIS   bmse000836   1    
     C5    C5    ALATIS   bmse000836   1    
     C8    C8    ALATIS   bmse000836   1    
     C9    C9    ALATIS   bmse000836   1    
     C6    C6    ALATIS   bmse000836   1    
     C2    C2    ALATIS   bmse000836   1    
     C7    C7    ALATIS   bmse000836   1    
     C4    C4    ALATIS   bmse000836   1    
     C1    C1    ALATIS   bmse000836   1    
     C3    C3    ALATIS   bmse000836   1    
     H15   H15   ALATIS   bmse000836   1    
     H17   H17   ALATIS   bmse000836   1    
     H14   H14   ALATIS   bmse000836   1    
     H16   H16   ALATIS   bmse000836   1    
     H18   H18   ALATIS   bmse000836   1    

   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.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   SING   I10   C6    bmse000836   1    
     2    covalent   SING   I11   C7    bmse000836   1    
     3    covalent   SING   O13   C9    bmse000836   1    
     4    covalent   SING   O13   H18   bmse000836   1    
     5    covalent   SING   N12   C8    bmse000836   1    
     6    covalent   DOUB   N12   C3    bmse000836   1    
     7    covalent   DOUB   C5    C8    bmse000836   1    
     8    covalent   SING   C5    C6    bmse000836   1    
     9    covalent   SING   C5    C2    bmse000836   1    
     10   covalent   SING   C8    C9    bmse000836   1    
     11   covalent   DOUB   C9    C7    bmse000836   1    
     12   covalent   DOUB   C6    C4    bmse000836   1    
     13   covalent   DOUB   C2    C1    bmse000836   1    
     14   covalent   SING   C2    H15   bmse000836   1    
     15   covalent   SING   C7    C4    bmse000836   1    
     16   covalent   SING   C4    H17   bmse000836   1    
     17   covalent   SING   C1    C3    bmse000836   1    
     18   covalent   SING   C1    H14   bmse000836   1    
     19   covalent   SING   C3    H16   bmse000836   1    

   stop_

   loop_
      _Chem_comp_db_link.Author_supplied
      _Chem_comp_db_link.Database_code
      _Chem_comp_db_link.Accession_code
      _Chem_comp_db_link.Accession_code_type
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

     yes   PubChem                          3728              cid                 Iodoquinol   'matching entry'   bmse000836   1    
     yes   CAS                              83-73-8           ?                   Iodoquinol   'matching entry'   bmse000836   1    
     yes   PubChem                          24893382          sid                 Iodoquinol   'matching entry'   bmse000836   1    
     yes   MMCD                             cq_04594          ?                   Iodoquinol   'matching entry'   bmse000836   1    
     yes   'MDL number'                     MFCD00006789      ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    PubChem                          149740            sid                 Iodoquinol   'matching entry'   bmse000836   1    
     no    PubChem                          29222848          sid                 Iodoquinol   'matching entry'   bmse000836   1    
     no    PubChem                          4701760           sid                 Iodoquinol   'matching entry'   bmse000836   1    
     no    PubChem                          10483322          sid                 Iodoquinol   'matching entry'   bmse000836   1    
     no    PubChem                          9838              sid                 Iodoquinol   'matching entry'   bmse000836   1    
     no    PubChem                          48416114          sid                 Iodoquinol   'matching entry'   bmse000836   1    
     no    'CAS Registry'                   83-73-8           'registry number'   Iodoquinol   'matching entry'   bmse000836   1    
     no    Sigma-Aldrich                    D123609_ALDRICH   ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    'EPA Pesticide Chemical Code'    024003            ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    'EPA DSSTox'                     23155             ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    HSDB                             3224              ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    ChemIDplus                       000083738         ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    'Caswell No.'                    354               ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    ChemSpider                       3597              ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    EINECS                           201-497-9         ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    KEGG                             C07636            'compound ID'       Iodoquinol   'matching entry'   bmse000836   1    
     no    'Beilstein Handbook Reference'   5-21-03-00296     ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    ChemDB                           3967042           ?                   Iodoquinol   'matching entry'   bmse000836   1    
     no    NIST                             3865282559        ?                   Iodoquinol   'matching entry'   bmse000836   1    

   stop_

   loop_
      _Chem_comp_citation.Citation_ID
      _Chem_comp_citation.Citation_label
      _Chem_comp_citation.Entry_ID
      _Chem_comp_citation.Comp_ID

     1   $citation_1   bmse000836   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000836
   _Sample.ID            1
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Iodoquinol   'natural abundance'   1   $Iodoquinol   Solute      100    mM   Aldrich   5,7-Diiodo-8-hydroxyquinoline   bmse000836   1    
     2   CDCl3        ?                     ?   ?             Solvent     100    %    ?         ?                               bmse000836   1    
     3   TMS          ?                     ?   ?             Reference   0.01   mM   ?         ?                               bmse000836   1    

   stop_

save_

save_sample_2
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_2
   _Sample.Entry_ID      bmse000836
   _Sample.ID            2
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Iodoquinol   'natural abundance'   1   $Iodoquinol   Solute      0.5    mM   Aldrich   5,7-Diiodo-8-hydroxyquinoline   bmse000836   2    
     2   CDCl3        ?                     ?   ?             Solvent     100    %    ?         ?                               bmse000836   2    
     3   TMS          ?                     ?   ?             Reference   0.01   mM   ?         ?                               bmse000836   2    

   stop_

save_

save_sample_3
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_3
   _Sample.Entry_ID      bmse000836
   _Sample.ID            3
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Iodoquinol   'natural abundance'   1   $Iodoquinol   Solute      2.0    mM   Aldrich   5,7-Diiodo-8-hydroxyquinoline   bmse000836   3    
     2   CDCl3        ?                     ?   ?             Solvent     100    %    ?         ?                               bmse000836   3    
     3   TMS          ?                     ?   ?             Reference   0.01   mM   ?         ?                               bmse000836   3    

   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      bmse000836
   _Sample_condition_list.ID            1

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

     pH            n/a   pH   bmse000836   1    
     temperature   298   K    bmse000836   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000836
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000836   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000836   1    
     Processing        bmse000836   1    
     'Data analysis'   bmse000836   1    
     'Peak picking'    bmse000836   1    

   stop_

save_

#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000836
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

    #############################
    #  NMR applied experiments  #
    #############################

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000836
   _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, 0.5 mM'               yes   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     2    '1D 1H, 2.0 mM'               yes   3   $sample_3   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     3    '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     4    '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     5    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     6    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     7    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     8    '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     9    '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     10   '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    
     11   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000836   1    

   stop_

   loop_
      _Experiment_file.Experiment_ID
      _Experiment_file.Name
      _Experiment_file.Type
      _Experiment_file.Directory_path
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

     1    1H.5                   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     1    00.png                 image/png        nmr/set01/spectra/1H.5          'Spectral image'             bmse000836   1    
     1    01.png                 image/png        nmr/set01/spectra/1H.5          'Spectral image'             bmse000836   1    
     2    1H_2                   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     2    00.png                 image/png        nmr/set01/spectra/1H_2          'Spectral image'             bmse000836   1    
     2    01.png                 image/png        nmr/set01/spectra/1H_2          'Spectral image'             bmse000836   1    
     3    1H                     text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     3    00.png                 image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000836   1    
     3    01.png                 image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000836   1    
     4    HH_TOCSY               text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     4    00.png                 image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000836   1    
     4    01.png                 image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000836   1    
     5    13C                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     5    00.png                 image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000836   1    
     5    01.png                 image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000836   1    
     6    DEPT_90                text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     6    00.png                 image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000836   1    
     6    01.png                 image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000836   1    
     7    DEPT_135               text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     7    00.png                 image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000836   1    
     7    01.png                 image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000836   1    
     8    1H_13C_HSQC            text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     8    00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000836   1    
     8    01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000836   1    
     9    1H_13C_HMBC            text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     9    00.png                 image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000836   1    
     9    01.png                 image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000836   1    
     10   HH_COSY                text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    
     10   00.png                 image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000836   1    
     10   01.png                 image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000836   1    
     11   1H_13C_HSQC_SW_small   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000836   1    

   stop_

save_

####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chem_shift_reference
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_reference
   _Chem_shift_reference.Entry_ID      bmse000836
   _Chem_shift_reference.ID            1

   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    TMS   'methyl protons'   ppm   0.00   internal   direct   1.000000000   bmse000836   1    
     C   13   TMS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000836   1    

   stop_

save_

    #########################
    #  Spectral peak lists  #
    #########################

save_spectral_peak_1H
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H
   _Spectral_peak_list.Entry_ID                       bmse000836
   _Spectral_peak_list.ID                             1
   _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.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   'Full H'   6493.50649350649   bmse000836   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   bmse000836   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000836   1    
     2    bmse000836   1    
     3    bmse000836   1    
     4    bmse000836   1    
     5    bmse000836   1    
     6    bmse000836   1    
     7    bmse000836   1    
     8    bmse000836   1    
     9    bmse000836   1    
     10   bmse000836   1    
     11   bmse000836   1    
     12   bmse000836   1    
     13   bmse000836   1    
     14   bmse000836   1    
     15   bmse000836   1    
     16   bmse000836   1    
     17   bmse000836   1    
     18   bmse000836   1    
     19   bmse000836   1    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1    62.573    Height   bmse000836   1    
     2    67.540    Height   bmse000836   1    
     3    66.755    Height   bmse000836   1    
     4    62.619    Height   bmse000836   1    
     5    65.299    Height   bmse000836   1    
     6    67.772    Height   bmse000836   1    
     7    68.931    Height   bmse000836   1    
     8    68.846    Height   bmse000836   1    
     9    49.737    Height   bmse000836   1    
     10   102.166   Height   bmse000836   1    
     11   78.935    Height   bmse000836   1    
     12   67.457    Height   bmse000836   1    
     13   63.570    Height   bmse000836   1    
     14   59.848    Height   bmse000836   1    
     15   58.611    Height   bmse000836   1    
     16   90.894    Height   bmse000836   1    
     17   68.764    Height   bmse000836   1    
     18   79.103    Height   bmse000836   1    
     19   69.234    Height   bmse000836   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   8.788   bmse000836   1    
     2    1   8.785   bmse000836   1    
     3    1   8.779   bmse000836   1    
     4    1   8.777   bmse000836   1    
     5    1   8.150   bmse000836   1    
     6    1   8.148   bmse000836   1    
     7    1   8.134   bmse000836   1    
     8    1   8.131   bmse000836   1    
     9    1   7.468   bmse000836   1    
     10   1   7.452   bmse000836   1    
     11   1   7.436   bmse000836   1    
     12   1   7.431   bmse000836   1    
     13   1   7.423   bmse000836   1    
     14   1   7.415   bmse000836   1    
     15   1   7.407   bmse000836   1    
     16   1   7.332   bmse000836   1    
     17   1   7.316   bmse000836   1    
     18   1   7.198   bmse000836   1    
     19   1   7.184   bmse000836   1    

   stop_

save_

save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_13C
   _Spectral_peak_list.Entry_ID                       bmse000836
   _Spectral_peak_list.ID                             2
   _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.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   C   13   'Full C'   29761.9047619048   bmse000836   2    

   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   bmse000836   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000836   2    
     2   bmse000836   2    
     3   bmse000836   2    
     4   bmse000836   2    
     5   bmse000836   2    
     6   bmse000836   2    
     7   bmse000836   2    
     8   bmse000836   2    
     9   bmse000836   2    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   22.885   Height   bmse000836   2    
     2   60.262   Height   bmse000836   2    
     3   21.574   Height   bmse000836   2    
     4   65.541   Height   bmse000836   2    
     5   27.785   Height   bmse000836   2    
     6   75.584   Height   bmse000836   2    
     7   68.789   Height   bmse000836   2    
     8   69.717   Height   bmse000836   2    
     9   64.646   Height   bmse000836   2    

   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   152.244   bmse000836   2    
     2   1   147.928   bmse000836   2    
     3   1   138.292   bmse000836   2    
     4   1   136.153   bmse000836   2    
     5   1   128.536   bmse000836   2    
     6   1   127.742   bmse000836   2    
     7   1   121.823   bmse000836   2    
     8   1   117.908   bmse000836   2    
     9   1   110.113   bmse000836   2    

   stop_

save_
