data_bmse012677
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID bmse012677
_Entry.Title 2-imino-1,3-thiazolidin-4-one
_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/bmse012677
loop_
_Entry_experimental_methods.ID
_Entry_experimental_methods.Method
_Entry_experimental_methods.Subtype
_Entry_experimental_methods.Entry_ID
1 NMR solution bmse012677
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. bmse012677
2 Christian Richter C. bmse012677
3 Harald Schwalbe H. bmse012677
4 Hannes Berg . bmse012677
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Entry_ID
1 EUOS bmse012677
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 bmse012677
stop_
loop_
_Auxiliary_files.ID
_Auxiliary_files.Name
_Auxiliary_files.Format
_Auxiliary_files.URI
_Auxiliary_files.Details
_Auxiliary_files.Entry_ID
1 bmse012677.mol sdf na 'Structure Definition File' bmse012677
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID bmse012677
_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. bmse012677 1
2 Christian Richter C. bmse012677 1
3 Till Kuehn T. bmse012677 1
4 Kamal Azzaoui K. bmse012677 1
5 'Marcel Jules Jose' Blommers . bmse012677 1
6 Rebecca 'Del Conte' R. bmse012677 1
7 Marco Fragai M. bmse012677 1
8 Nils Trieloff N. bmse012677 1
9 Peter Schmieder P. bmse012677 1
10 Marc Nazare M. bmse012677 1
11 Edgar Specker E. bmse012677 1
12 Vladimir Ivanov V. bmse012677 1
13 Hartmut Oschkinat H. bmse012677 1
14 Lucia Banci L. bmse012677 1
15 Harald Schwalbe H. bmse012677 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID bmse012677
_Assembly.ID 1
_Assembly.Name 2-imino-1,3-thiazolidin-4-one
_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 bmse012677 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 bmse012677 1
2 1 1 1 1 C2 C bmse012677 1
3 1 1 1 1 C3 C bmse012677 1
4 1 1 1 1 N4 N bmse012677 1
5 1 1 1 1 N5 N bmse012677 1
6 1 1 1 1 O6 O bmse012677 1
7 1 1 1 1 S7 S bmse012677 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID bmse012677
_Entity.ID 1
_Entity.Name 2-imino-1,3-thiazolidin-4-one
_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 116.14165999999999
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 bmse012677 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 bmse012677
_Chem_comp.Name 2-imino-1,3-thiazolidin-4-one
_Chem_comp.Number_atoms_all 7
_Chem_comp.InChI_code InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
_Chem_comp.Formal_charge 0
_Chem_comp.Aromatic no
_Chem_comp.Formula C3H4N2OS
_Chem_comp.Formula_weight 116.14165999999999
_Chem_comp.Formula_mono_iso_wt_nat 116.004433758
_Chem_comp.Formula_mono_iso_wt_13C 119.014498272
_Chem_comp.Formula_mono_iso_wt_15N 117.998503544
_Chem_comp.Formula_mono_iso_wt_13C_15N 121.00856805800001
_Chem_comp.Image_file_name bmse012677.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse012677.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
NC1=NC(=O)CS1 SMILES_CANONICAL RDKit 2022.03.5 bmse012677
NC1=NC(=O)CS1 SMILES_ISOMERIC RDKit 2022.03.5 bmse012677
NC1=NC(=O)CS1 SMILES RDKit 2022.03.5 bmse012677
O=C1CSC(=N1)N SMILES_CANONICAL OpenBabel 3.1.0 bmse012677
O=C1CSC(=N1)N SMILES OpenBabel 3.1.0 bmse012677
InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6) InChI OpenBabel 3.1.0 bmse012677
HYMJHROUVPWYNQ-UHFFFAOYSA-N InChI_KEY OpenBabel 3.1.0 bmse012677
InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6) InChI ALATIS na bmse012677
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 bmse012677
C2 C N 0 no 2 bmse012677
C3 C N 0 no 3 bmse012677
N4 N N 0 no 4 bmse012677
N5 N N 0 no 5 bmse012677
O6 O N 0 no 6 bmse012677
S7 S N 0 no 7 bmse012677
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
C6 C1 ALATIS bmse012677
C3 C2 ALATIS bmse012677
C2 C3 ALATIS bmse012677
N7 N4 ALATIS bmse012677
N1 N5 ALATIS bmse012677
O5 O6 ALATIS bmse012677
S4 S7 ALATIS bmse012677
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 C2 C1 no N 1 bmse012677
2 carbonyl DOUB C2 O6 no N 2 bmse012677
3 covalent SING C3 N4 no N 3 bmse012677
4 covalent SING C3 S7 no N 4 bmse012677
5 covalent SING N5 C2 no N 5 bmse012677
6 covalent DOUB N5 C3 no N 6 bmse012677
7 covalent SING S7 C1 no N 7 bmse012677
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 EOS103516 'compound ID' bmse012677
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse012677
_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 2-imino-1,3-thiazolidin-4-one 'natural abundance' 1 $assembly_1 1 $entity_1 solute 2 mM bmse012677 1
2 'Sodium phosphate' 'natural abundance' . . . . buffer 25 mM bmse012677 1
3 'Sodium chloride' 'natural abundance' . . . . salt 150 mM bmse012677 1
4 DSS 'natural abundance' . . . . reference 10 uM bmse012677 1
5 H2O 'natural abundance' . . . . solvent 95 % bmse012677 1
6 DMSO '[2H U-100%]' . . . . solvent 5 % bmse012677 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 bmse012677
_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 bmse012677 1
pressure 1 . atm bmse012677 1
temperature 298 0.1 K bmse012677 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse012677
_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/ bmse012677 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' bmse012677 1
'peak picking' bmse012677 1
processing bmse012677 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 bmse012677
_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 bmse012677
_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 bmse012677 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/ bmse012677 1
1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse012677 1
1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse012677 1
1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse012677 1
1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse012677 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 bmse012677
_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 bmse012677 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 bmse012677
_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 bmse012677 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 bmse012677 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse012677 1
2 bmse012677 1
3 bmse012677 1
4 bmse012677 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 4.7696 SUP bmse012677 1
2 1 -0.0000 TMS bmse012677 1
3 1 4.0995 3_s_Q1 bmse012677 1
4 1 2.6785 DMSO bmse012677 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse012677 1
2 bmse012677 1
3 bmse012677 1
4 bmse012677 1
5 bmse012677 1
6 bmse012677 1
7 bmse012677 1
8 bmse012677 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 4.7696 bmse012677 1
2 1 -0.0000 bmse012677 1
3 1 4.0995 bmse012677 1
4 1 2.6724 bmse012677 1
5 1 2.6753 bmse012677 1
6 1 2.6784 bmse012677 1
7 1 2.6816 bmse012677 1
8 1 2.6847 bmse012677 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 bmse012677 1
2 2 1 0.0000 bmse012677 1
3 3 1 0.0000 bmse012677 1
4 4 1 1.8448 bmse012677 1
stop_
save_