data_bmse011508 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011508 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011508 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011508 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011508 2 Christian Richter C. . bmse011508 3 Till Kuehn T. . bmse011508 4 Kamal Azzaoui K. . bmse011508 5 Marcel Blommers M. J.J. bmse011508 6 Rebecca 'Del Conte' R. . bmse011508 7 Marco Fragai M. . bmse011508 8 Nils Trieloff N. . bmse011508 9 Peter Schmieder P. . bmse011508 10 Marc Nazare M. . bmse011508 11 Edgar Specker E. . bmse011508 12 Vladimir Ivanov V. . bmse011508 13 Hartmut Oschkinat H. . bmse011508 14 Lucia Banci L. . bmse011508 15 Harald Schwalbe H. . bmse011508 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011508 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011508 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 11 bmse011508 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Type _Release.Author _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 original author bmse011508 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011508.sdf sdf na 'Structure Definition File' bmse011508 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011508 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011508 1 2 Christian Richter C. . bmse011508 1 3 Till Kuehn T. . bmse011508 1 4 Kamal Azzaoui K. . bmse011508 1 5 Marcel Blommers M. J.J. bmse011508 1 6 Rebecca 'Del Conte' R. . bmse011508 1 7 Marco Fragai M. . bmse011508 1 8 Nils Trieloff N. . bmse011508 1 9 Peter Schmieder P. . bmse011508 1 10 Marc Nazare M. . bmse011508 1 11 Edgar Specker E. . bmse011508 1 12 Vladimir Ivanov V. . bmse011508 1 13 Hartmut Oschkinat H. . bmse011508 1 14 Lucia Banci L. . bmse011508 1 15 Harald Schwalbe H. . bmse011508 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011508 _Assembly.ID 1 _Assembly.Name 'ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate' _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z31217395 1 $entity_1 yes native no no bmse011508 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z31217395 C1 C bmse011508 1 2 1 1 1 1 Z31217395 C2 C bmse011508 1 3 1 1 1 1 Z31217395 C3 C bmse011508 1 4 1 1 1 1 Z31217395 C4 C bmse011508 1 5 1 1 1 1 Z31217395 C5 C bmse011508 1 6 1 1 1 1 Z31217395 C6 C bmse011508 1 7 1 1 1 1 Z31217395 C7 C bmse011508 1 8 1 1 1 1 Z31217395 C8 C bmse011508 1 9 1 1 1 1 Z31217395 C9 C bmse011508 1 10 1 1 1 1 Z31217395 C10 C bmse011508 1 11 1 1 1 1 Z31217395 C11 C bmse011508 1 12 1 1 1 1 Z31217395 C12 C bmse011508 1 13 1 1 1 1 Z31217395 N13 N bmse011508 1 14 1 1 1 1 Z31217395 N14 N bmse011508 1 15 1 1 1 1 Z31217395 N15 N bmse011508 1 16 1 1 1 1 Z31217395 O16 O bmse011508 1 17 1 1 1 1 Z31217395 O17 O bmse011508 1 18 1 1 1 1 Z31217395 H18 H bmse011508 1 19 1 1 1 1 Z31217395 H19 H bmse011508 1 20 1 1 1 1 Z31217395 H20 H bmse011508 1 21 1 1 1 1 Z31217395 H21 H bmse011508 1 22 1 1 1 1 Z31217395 H22 H bmse011508 1 23 1 1 1 1 Z31217395 H23 H bmse011508 1 24 1 1 1 1 Z31217395 H24 H bmse011508 1 25 1 1 1 1 Z31217395 H25 H bmse011508 1 26 1 1 1 1 Z31217395 H26 H bmse011508 1 27 1 1 1 1 Z31217395 H27 H bmse011508 1 28 1 1 1 1 Z31217395 H28 H bmse011508 1 29 1 1 1 1 Z31217395 H29 H bmse011508 1 30 1 1 1 1 Z31217395 H30 H bmse011508 1 31 1 1 1 1 Z31217395 H31 H bmse011508 1 32 1 1 1 1 Z31217395 H32 H bmse011508 1 33 1 1 1 1 Z31217395 H33 H bmse011508 1 34 1 1 1 1 Z31217395 H34 H bmse011508 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011508 _Entity.ID 1 _Entity.Name 'ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z31217395 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 235.28227999999984 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z31217395 $chem_comp_1 bmse011508 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 bmse011508 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011508 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 bmse011508 _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 $entity_1 'chemical synthesis' bmse011508 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 bmse011508 _Chem_comp.ID Z31217395 _Chem_comp.Provenance iNEXT _Chem_comp.Name 'ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate' _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 17 _Chem_comp.InChI_code InChI=1S/C12H17N3O2/c1-2-17-12(16)10-3-7-15(8-4-10)11-9-13-5-6-14-11/h5-6,9-10H,2-4,7-8H2,1H3 _Chem_comp.Synonyms P6_D04 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C12H17N3O2 _Chem_comp.Formula_weight 235.28227999999984 _Chem_comp.Formula_mono_iso_wt_nat 235.132076799 _Chem_comp.Formula_mono_iso_wt_13C 247.17233485500006 _Chem_comp.Formula_mono_iso_wt_15N 238.12318147800002 _Chem_comp.Formula_mono_iso_wt_13C_15N 250.16343953400008 _Chem_comp.Image_file_name bmse011508.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011508.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 _Chem_comp_descriptor.Comp_ID O=C(OCC)C1CCN(C2=NC=CN=C2)CC1 SMILES Bruker_TopSpin_FBS na bmse011508 Z31217395 CCOC(=O)C1CCN(c2cnccn2)CC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011508 Z31217395 CCOC(=O)C1CCN(c2cnccn2)CC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011508 Z31217395 CCOC(=O)C1CCN(c2cnccn2)CC1 SMILES RDKit 2017.09.3 bmse011508 Z31217395 CCOC(=O)C1CCN(CC1)c1cnccn1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011508 Z31217395 CCOC(=O)C1CCN(CC1)c1cnccn1 SMILES OpenBabel 2.3.2 bmse011508 Z31217395 InChI=1S/C12H17N3O2/c1-2-17-12(16)10-3-7-15(8-4-10)11-9-13-5-6-14-11/h5-6,9-10H,2-4,7-8H2,1H3 InChI OpenBabel 2.3.2 bmse011508 Z31217395 QYHCUDIPSWPYON-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011508 Z31217395 InChI=1S/C12H17N3O2/c1-2-17-12(16)10-3-7-15(8-4-10)11-9-13-5-6-14-11/h5-6,9-10H,2-4,7-8H2,1H3 InChI ALATIS na bmse011508 Z31217395 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate' 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011508 Z31217395 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 _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011508 Z31217395 C2 C N 0 no 2 bmse011508 Z31217395 C3 C N 0 no 3 bmse011508 Z31217395 C4 C N 0 no 4 bmse011508 Z31217395 C5 C N 0 yes 5 bmse011508 Z31217395 C6 C N 0 yes 6 bmse011508 Z31217395 C7 C N 0 no 7 bmse011508 Z31217395 C8 C N 0 no 8 bmse011508 Z31217395 C9 C N 0 yes 9 bmse011508 Z31217395 C10 C N 0 no 10 bmse011508 Z31217395 C11 C N 0 yes 11 bmse011508 Z31217395 C12 C N 0 no 12 bmse011508 Z31217395 N13 N N 0 yes 13 bmse011508 Z31217395 N14 N N 0 yes 14 bmse011508 Z31217395 N15 N N 0 no 15 bmse011508 Z31217395 O16 O N 0 no 16 bmse011508 Z31217395 O17 O N 0 no 17 bmse011508 Z31217395 H18 H N 0 no 18 bmse011508 Z31217395 H19 H N 0 no 19 bmse011508 Z31217395 H20 H N 0 no 20 bmse011508 Z31217395 H21 H N 0 no 21 bmse011508 Z31217395 H22 H N 0 no 22 bmse011508 Z31217395 H23 H N 0 no 23 bmse011508 Z31217395 H24 H N 0 no 24 bmse011508 Z31217395 H25 H N 0 no 25 bmse011508 Z31217395 H26 H N 0 no 26 bmse011508 Z31217395 H27 H N 0 no 27 bmse011508 Z31217395 H28 H N 0 no 28 bmse011508 Z31217395 H29 H N 0 no 29 bmse011508 Z31217395 H30 H N 0 no 30 bmse011508 Z31217395 H31 H N 0 no 31 bmse011508 Z31217395 H32 H N 0 no 32 bmse011508 Z31217395 H33 H N 0 no 33 bmse011508 Z31217395 H34 H N 0 no 34 bmse011508 Z31217395 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C17 C1 bmse011508 Z31217395 author C16 C2 bmse011508 Z31217395 author C10 C3 bmse011508 Z31217395 author C11 C4 bmse011508 Z31217395 author C15 C5 bmse011508 Z31217395 author C14 C6 bmse011508 Z31217395 author C7 C7 bmse011508 Z31217395 author C6 C8 bmse011508 Z31217395 author C13 C9 bmse011508 Z31217395 author C5 C10 bmse011508 Z31217395 author C2 C11 bmse011508 Z31217395 author C3 C12 bmse011508 Z31217395 author N9 N13 bmse011508 Z31217395 author N4 N14 bmse011508 Z31217395 author N1 N15 bmse011508 Z31217395 author O8 O16 bmse011508 Z31217395 author O12 O17 bmse011508 Z31217395 author H34 H18 bmse011508 Z31217395 author H33 H19 bmse011508 Z31217395 author H32 H20 bmse011508 Z31217395 author H30 H21 bmse011508 Z31217395 author H31 H22 bmse011508 Z31217395 author H23 H23 bmse011508 Z31217395 author H24 H24 bmse011508 Z31217395 author H25 H25 bmse011508 Z31217395 author H26 H26 bmse011508 Z31217395 author H29 H27 bmse011508 Z31217395 author H28 H28 bmse011508 Z31217395 author H21 H29 bmse011508 Z31217395 author H22 H30 bmse011508 Z31217395 author H19 H31 bmse011508 Z31217395 author H20 H32 bmse011508 Z31217395 author H27 H33 bmse011508 Z31217395 author H18 H34 bmse011508 Z31217395 ALATIS C1 C1 bmse011508 Z31217395 ALATIS C2 C2 bmse011508 Z31217395 ALATIS C3 C3 bmse011508 Z31217395 ALATIS C4 C4 bmse011508 Z31217395 ALATIS C5 C5 bmse011508 Z31217395 ALATIS C6 C6 bmse011508 Z31217395 ALATIS C7 C7 bmse011508 Z31217395 ALATIS C8 C8 bmse011508 Z31217395 ALATIS C9 C9 bmse011508 Z31217395 ALATIS C10 C10 bmse011508 Z31217395 ALATIS C11 C11 bmse011508 Z31217395 ALATIS C12 C12 bmse011508 Z31217395 ALATIS N13 N13 bmse011508 Z31217395 ALATIS N14 N14 bmse011508 Z31217395 ALATIS N15 N15 bmse011508 Z31217395 ALATIS O16 O16 bmse011508 Z31217395 ALATIS O17 O17 bmse011508 Z31217395 ALATIS H18 H18 bmse011508 Z31217395 ALATIS H19 H19 bmse011508 Z31217395 ALATIS H20 H20 bmse011508 Z31217395 ALATIS H21 H21 bmse011508 Z31217395 ALATIS H22 H22 bmse011508 Z31217395 ALATIS H23 H23 bmse011508 Z31217395 ALATIS H24 H24 bmse011508 Z31217395 ALATIS H25 H25 bmse011508 Z31217395 ALATIS H26 H26 bmse011508 Z31217395 ALATIS H27 H27 bmse011508 Z31217395 ALATIS H28 H28 bmse011508 Z31217395 ALATIS H29 H29 bmse011508 Z31217395 ALATIS H30 H30 bmse011508 Z31217395 ALATIS H31 H31 bmse011508 Z31217395 ALATIS H32 H32 bmse011508 Z31217395 ALATIS H33 H33 bmse011508 Z31217395 ALATIS H34 H34 bmse011508 Z31217395 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 _Chem_comp_bond.Comp_ID 1 covalent AROM C5 C6 yes N 1 bmse011508 Z31217395 2 covalent AROM C5 N13 yes N 2 bmse011508 Z31217395 3 covalent AROM C6 N14 yes N 3 bmse011508 Z31217395 4 covalent AROM C9 C11 yes N 4 bmse011508 Z31217395 5 covalent AROM N13 C9 yes N 5 bmse011508 Z31217395 6 covalent AROM N14 C11 yes N 6 bmse011508 Z31217395 7 carbonyl DOUB O16 C12 no N 7 bmse011508 Z31217395 8 covalent SING C1 C2 no N 8 bmse011508 Z31217395 9 covalent SING C1 H18 no N 9 bmse011508 Z31217395 10 covalent SING C1 H19 no N 10 bmse011508 Z31217395 11 covalent SING C1 H20 no N 11 bmse011508 Z31217395 12 covalent SING C2 O17 no N 12 bmse011508 Z31217395 13 covalent SING C2 H21 no N 13 bmse011508 Z31217395 14 covalent SING C2 H22 no N 14 bmse011508 Z31217395 15 covalent SING C3 C7 no N 15 bmse011508 Z31217395 16 covalent SING C3 H23 no N 16 bmse011508 Z31217395 17 covalent SING C3 H24 no N 17 bmse011508 Z31217395 18 covalent SING C4 C8 no N 18 bmse011508 Z31217395 19 covalent SING C4 C10 no N 19 bmse011508 Z31217395 20 covalent SING C4 H25 no N 20 bmse011508 Z31217395 21 covalent SING C4 H26 no N 21 bmse011508 Z31217395 22 covalent SING C5 H27 no N 22 bmse011508 Z31217395 23 covalent SING C6 H28 no N 23 bmse011508 Z31217395 24 covalent SING C7 N15 no N 24 bmse011508 Z31217395 25 covalent SING C7 H29 no N 25 bmse011508 Z31217395 26 covalent SING C7 H30 no N 26 bmse011508 Z31217395 27 covalent SING C8 N15 no N 27 bmse011508 Z31217395 28 covalent SING C8 H31 no N 28 bmse011508 Z31217395 29 covalent SING C8 H32 no N 29 bmse011508 Z31217395 30 covalent SING C9 H33 no N 30 bmse011508 Z31217395 31 covalent SING C10 C3 no N 31 bmse011508 Z31217395 32 covalent SING C10 H34 no N 32 bmse011508 Z31217395 33 covalent SING C11 N15 no N 33 bmse011508 Z31217395 34 covalent SING C12 C10 no N 34 bmse011508 Z31217395 35 ester SING O17 C12 no N 35 bmse011508 Z31217395 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_ID _Chem_comp_db_link.Comp_ID no 'wwPDB CCD' HGE 'comp ID' bmse011508 Z31217395 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011508 _Sample.ID 1 _Sample.Type solution 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 Z31217395 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011508 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011508 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011508 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011508 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011508 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011508 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011508 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 bmse011508 _Sample_condition_list.ID 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 6.0 ? pH bmse011508 1 pressure 1 . atm bmse011508 1 temperature 298 0.1 K bmse011508 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011508 _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/ bmse011508 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011508 1 'peak picking' bmse011508 1 processing bmse011508 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011508 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011508 _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 $spectrometer_Bruker bmse011508 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/ bmse011508 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011508 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011508 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011508 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011508 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011508 _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 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011508 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011508 _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 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 bmse011508 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_topspin bmse011508 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011508 1 2 bmse011508 1 3 bmse011508 1 4 bmse011508 1 5 bmse011508 1 6 bmse011508 1 7 bmse011508 1 8 bmse011508 1 10 bmse011508 1 11 bmse011508 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 1.1701 17_t bmse011508 1 2 1 1.6135 10,11_m_Q1 bmse011508 1 3 1 1.9393 10,11_m bmse011508 1 4 1 7.7325 14_d bmse011508 1 5 1 8.1813 13_d_Q3 bmse011508 1 6 1 2.6418 DMSO_5_m bmse011508 1 7 1 4.6500 SUP bmse011508 1 8 1 7.9922 15_dd bmse011508 1 9 1 3.0292 6,7_m_Q2 bmse011508 1 10 1 4.0819 6,7_m bmse011508 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 7.2076 bmse011508 1 2 2 1 4.5116 bmse011508 1 3 3 1 4.2640 bmse011508 1 4 4 1 2.7510 bmse011508 1 5 5 1 1.2104 bmse011508 1 6 6 1 73.0832 bmse011508 1 7 7 1 0.0000 bmse011508 1 8 8 1 2.7510 bmse011508 1 9 8 1 1.4305 bmse011508 1 10 9 1 5.6340 bmse011508 1 11 10 1 4.5116 bmse011508 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011508 1 2 bmse011508 1 3 bmse011508 1 4 bmse011508 1 5 bmse011508 1 6 bmse011508 1 7 bmse011508 1 8 bmse011508 1 9 bmse011508 1 10 bmse011508 1 11 bmse011508 1 12 bmse011508 1 13 bmse011508 1 14 bmse011508 1 15 bmse011508 1 16 bmse011508 1 17 bmse011508 1 18 bmse011508 1 19 bmse011508 1 20 bmse011508 1 21 bmse011508 1 22 bmse011508 1 23 bmse011508 1 24 bmse011508 1 25 bmse011508 1 26 bmse011508 1 27 bmse011508 1 28 bmse011508 1 29 bmse011508 1 30 bmse011508 1 31 bmse011508 1 32 bmse011508 1 33 bmse011508 1 34 bmse011508 1 35 bmse011508 1 36 bmse011508 1 37 bmse011508 1 38 bmse011508 1 39 bmse011508 1 40 bmse011508 1 41 bmse011508 1 42 bmse011508 1 43 bmse011508 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 1.1581 bmse011508 1 2 1 1.1700 bmse011508 1 3 1 1.1821 bmse011508 1 4 1 1.6473 bmse011508 1 5 1 1.6407 bmse011508 1 6 1 1.6280 bmse011508 1 7 1 1.6213 bmse011508 1 8 1 1.6176 bmse011508 1 9 1 1.6059 bmse011508 1 10 1 1.6018 bmse011508 1 11 1 1.5991 bmse011508 1 12 1 1.5864 bmse011508 1 13 1 1.5796 bmse011508 1 14 1 1.9535 bmse011508 1 15 1 1.9480 bmse011508 1 16 1 1.9390 bmse011508 1 17 1 1.9306 bmse011508 1 18 1 1.9251 bmse011508 1 19 1 7.7302 bmse011508 1 20 1 7.7348 bmse011508 1 21 1 8.1803 bmse011508 1 22 1 8.1823 bmse011508 1 23 1 2.7026 bmse011508 1 24 1 2.5809 bmse011508 1 25 1 4.6500 bmse011508 1 26 1 7.9957 bmse011508 1 27 1 7.9933 bmse011508 1 28 1 7.9911 bmse011508 1 29 1 7.9887 bmse011508 1 30 1 3.0526 bmse011508 1 31 1 3.0479 bmse011508 1 32 1 3.0327 bmse011508 1 33 1 3.0290 bmse011508 1 34 1 3.0103 bmse011508 1 35 1 3.0057 bmse011508 1 36 1 4.1082 bmse011508 1 37 1 4.0961 bmse011508 1 38 1 4.0897 bmse011508 1 39 1 4.0842 bmse011508 1 40 1 4.0722 bmse011508 1 41 1 4.0669 bmse011508 1 42 1 4.0612 bmse011508 1 43 1 4.0556 bmse011508 1 stop_ save_