data_bmse011380 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011380 _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/bmse011380 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011380 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. . bmse011380 2 Christian Richter C. . bmse011380 3 Till Kuehn T. . bmse011380 4 Kamal Azzaoui K. . bmse011380 5 Marcel Blommers M. J.J. bmse011380 6 Rebecca 'Del Conte' R. . bmse011380 7 Marco Fragai M. . bmse011380 8 Nils Trieloff N. . bmse011380 9 Peter Schmieder P. . bmse011380 10 Marc Nazare M. . bmse011380 11 Edgar Specker E. . bmse011380 12 Vladimir Ivanov V. . bmse011380 13 Hartmut Oschkinat H. . bmse011380 14 Lucia Banci L. . bmse011380 15 Harald Schwalbe H. . bmse011380 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011380 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011380 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 12 bmse011380 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 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011380 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011380.sdf sdf na 'Structure Definition File' bmse011380 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011380 _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. . bmse011380 1 2 Christian Richter C. . bmse011380 1 3 Till Kuehn T. . bmse011380 1 4 Kamal Azzaoui K. . bmse011380 1 5 Marcel Blommers M. J.J. bmse011380 1 6 Rebecca 'Del Conte' R. . bmse011380 1 7 Marco Fragai M. . bmse011380 1 8 Nils Trieloff N. . bmse011380 1 9 Peter Schmieder P. . bmse011380 1 10 Marc Nazare M. . bmse011380 1 11 Edgar Specker E. . bmse011380 1 12 Vladimir Ivanov V. . bmse011380 1 13 Hartmut Oschkinat H. . bmse011380 1 14 Lucia Banci L. . bmse011380 1 15 Harald Schwalbe H. . bmse011380 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011380 _Assembly.ID 1 _Assembly.Name 1-cyclohexyl-3-(2-phenylethyl)urea _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 Z44585920 1 $entity_1 yes native no no bmse011380 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 Z44585920 C1 C bmse011380 1 2 1 1 1 1 Z44585920 C2 C bmse011380 1 3 1 1 1 1 Z44585920 C3 C bmse011380 1 4 1 1 1 1 Z44585920 C4 C bmse011380 1 5 1 1 1 1 Z44585920 C5 C bmse011380 1 6 1 1 1 1 Z44585920 C6 C bmse011380 1 7 1 1 1 1 Z44585920 C7 C bmse011380 1 8 1 1 1 1 Z44585920 C8 C bmse011380 1 9 1 1 1 1 Z44585920 C9 C bmse011380 1 10 1 1 1 1 Z44585920 C10 C bmse011380 1 11 1 1 1 1 Z44585920 C11 C bmse011380 1 12 1 1 1 1 Z44585920 C12 C bmse011380 1 13 1 1 1 1 Z44585920 C13 C bmse011380 1 14 1 1 1 1 Z44585920 C14 C bmse011380 1 15 1 1 1 1 Z44585920 C15 C bmse011380 1 16 1 1 1 1 Z44585920 N16 N bmse011380 1 17 1 1 1 1 Z44585920 N17 N bmse011380 1 18 1 1 1 1 Z44585920 O18 O bmse011380 1 19 1 1 1 1 Z44585920 H19 H bmse011380 1 20 1 1 1 1 Z44585920 H20 H bmse011380 1 21 1 1 1 1 Z44585920 H21 H bmse011380 1 22 1 1 1 1 Z44585920 H22 H bmse011380 1 23 1 1 1 1 Z44585920 H23 H bmse011380 1 24 1 1 1 1 Z44585920 H24 H bmse011380 1 25 1 1 1 1 Z44585920 H25 H bmse011380 1 26 1 1 1 1 Z44585920 H26 H bmse011380 1 27 1 1 1 1 Z44585920 H27 H bmse011380 1 28 1 1 1 1 Z44585920 H28 H bmse011380 1 29 1 1 1 1 Z44585920 H29 H bmse011380 1 30 1 1 1 1 Z44585920 H30 H bmse011380 1 31 1 1 1 1 Z44585920 H31 H bmse011380 1 32 1 1 1 1 Z44585920 H32 H bmse011380 1 33 1 1 1 1 Z44585920 H33 H bmse011380 1 34 1 1 1 1 Z44585920 H34 H bmse011380 1 35 1 1 1 1 Z44585920 H35 H bmse011380 1 36 1 1 1 1 Z44585920 H36 H bmse011380 1 37 1 1 1 1 Z44585920 H37 H bmse011380 1 38 1 1 1 1 Z44585920 H38 H bmse011380 1 39 1 1 1 1 Z44585920 H39 H bmse011380 1 40 1 1 1 1 Z44585920 H40 H bmse011380 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011380 _Entity.ID 1 _Entity.Name 1-cyclohexyl-3-(2-phenylethyl)urea _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z44585920 _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 246.34797999999975 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 Z44585920 $chem_comp_1 bmse011380 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 bmse011380 _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 bmse011380 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 bmse011380 _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' bmse011380 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 bmse011380 _Chem_comp.ID Z44585920 _Chem_comp.Provenance iNEXT _Chem_comp.Name 1-cyclohexyl-3-(2-phenylethyl)urea _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C15H22N2O/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,16,17,18) _Chem_comp.Synonyms P4_D12 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C15H22N2O _Chem_comp.Formula_weight 246.34797999999975 _Chem_comp.Formula_mono_iso_wt_nat 246.173213334 _Chem_comp.Formula_mono_iso_wt_13C 261.22353590400024 _Chem_comp.Formula_mono_iso_wt_15N 248.16728312 _Chem_comp.Formula_mono_iso_wt_13C_15N 263.2176056900003 _Chem_comp.Image_file_name bmse011380.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011380.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(NCCC=1C=CC=CC1)NC2CCCCC2 SMILES Bruker_TopSpin_FBS na bmse011380 Z44585920 O=C(NCCc1ccccc1)NC1CCCCC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011380 Z44585920 O=C(NCCc1ccccc1)NC1CCCCC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011380 Z44585920 O=C(NCCc1ccccc1)NC1CCCCC1 SMILES RDKit 2017.09.3 bmse011380 Z44585920 O=C(NC1CCCCC1)NCCc1ccccc1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011380 Z44585920 O=C(NC1CCCCC1)NCCc1ccccc1 SMILES OpenBabel 2.3.2 bmse011380 Z44585920 InChI=1S/C15H22N2O/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,16,17,18) InChI OpenBabel 2.3.2 bmse011380 Z44585920 YJAMPQZPTKVFIU-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011380 Z44585920 InChI=1S/C15H22N2O/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,16,17,18) InChI ALATIS na bmse011380 Z44585920 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 yes 1 bmse011380 Z44585920 C2 C N 0 no 2 bmse011380 Z44585920 C3 C N 0 yes 3 bmse011380 Z44585920 C4 C N 0 yes 4 bmse011380 Z44585920 C5 C N 0 no 5 bmse011380 Z44585920 C6 C N 0 no 6 bmse011380 Z44585920 C7 C N 0 yes 7 bmse011380 Z44585920 C8 C N 0 yes 8 bmse011380 Z44585920 C9 C N 0 no 9 bmse011380 Z44585920 C10 C N 0 no 10 bmse011380 Z44585920 C11 C N 0 no 11 bmse011380 Z44585920 C12 C N 0 no 12 bmse011380 Z44585920 C13 C N 0 yes 13 bmse011380 Z44585920 C14 C N 0 no 14 bmse011380 Z44585920 C15 C N 0 no 15 bmse011380 Z44585920 N16 N N 0 no 16 bmse011380 Z44585920 N17 N N 0 no 17 bmse011380 Z44585920 O18 O N 0 no 18 bmse011380 Z44585920 H19 H N 0 no 19 bmse011380 Z44585920 H20 H N 0 no 20 bmse011380 Z44585920 H21 H N 0 no 21 bmse011380 Z44585920 H22 H N 0 no 22 bmse011380 Z44585920 H23 H N 0 no 23 bmse011380 Z44585920 H24 H N 0 no 24 bmse011380 Z44585920 H25 H N 0 no 25 bmse011380 Z44585920 H26 H N 0 no 26 bmse011380 Z44585920 H27 H N 0 no 27 bmse011380 Z44585920 H28 H N 0 no 28 bmse011380 Z44585920 H29 H N 0 no 29 bmse011380 Z44585920 H30 H N 0 no 30 bmse011380 Z44585920 H31 H N 0 no 31 bmse011380 Z44585920 H32 H N 0 no 32 bmse011380 Z44585920 H33 H N 0 no 33 bmse011380 Z44585920 H34 H N 0 no 34 bmse011380 Z44585920 H35 H N 0 no 35 bmse011380 Z44585920 H36 H N 0 no 36 bmse011380 Z44585920 H37 H N 0 no 37 bmse011380 Z44585920 H38 H N 0 no 38 bmse011380 Z44585920 H39 H N 0 no 39 bmse011380 Z44585920 H40 H N 0 no 40 bmse011380 Z44585920 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 bmse011380 Z44585920 author C18 C2 bmse011380 Z44585920 author C13 C3 bmse011380 Z44585920 author C14 C4 bmse011380 Z44585920 author C15 C5 bmse011380 Z44585920 author C16 C6 bmse011380 Z44585920 author C10 C7 bmse011380 Z44585920 author C9 C8 bmse011380 Z44585920 author C12 C9 bmse011380 Z44585920 author C11 C10 bmse011380 Z44585920 author C8 C11 bmse011380 Z44585920 author C6 C12 bmse011380 Z44585920 author C7 C13 bmse011380 Z44585920 author C5 C14 bmse011380 Z44585920 author C1 C15 bmse011380 Z44585920 author N4 N16 bmse011380 Z44585920 author N2 N17 bmse011380 Z44585920 author O3 O18 bmse011380 Z44585920 author H38 H19 bmse011380 Z44585920 author H39 H20 bmse011380 Z44585920 author H40 H21 bmse011380 Z44585920 author H32 H22 bmse011380 Z44585920 author H33 H23 bmse011380 Z44585920 author H34 H24 bmse011380 Z44585920 author H35 H25 bmse011380 Z44585920 author H36 H26 bmse011380 Z44585920 author H37 H27 bmse011380 Z44585920 author H27 H28 bmse011380 Z44585920 author H26 H29 bmse011380 Z44585920 author H30 H30 bmse011380 Z44585920 author H31 H31 bmse011380 Z44585920 author H28 H32 bmse011380 Z44585920 author H29 H33 bmse011380 Z44585920 author H24 H34 bmse011380 Z44585920 author H25 H35 bmse011380 Z44585920 author H22 H36 bmse011380 Z44585920 author H23 H37 bmse011380 Z44585920 author H21 H38 bmse011380 Z44585920 author H20 H39 bmse011380 Z44585920 author H19 H40 bmse011380 Z44585920 ALATIS C1 C1 bmse011380 Z44585920 ALATIS C2 C2 bmse011380 Z44585920 ALATIS C3 C3 bmse011380 Z44585920 ALATIS C4 C4 bmse011380 Z44585920 ALATIS C5 C5 bmse011380 Z44585920 ALATIS C6 C6 bmse011380 Z44585920 ALATIS C7 C7 bmse011380 Z44585920 ALATIS C8 C8 bmse011380 Z44585920 ALATIS C9 C9 bmse011380 Z44585920 ALATIS C10 C10 bmse011380 Z44585920 ALATIS C11 C11 bmse011380 Z44585920 ALATIS C12 C12 bmse011380 Z44585920 ALATIS C13 C13 bmse011380 Z44585920 ALATIS C14 C14 bmse011380 Z44585920 ALATIS C15 C15 bmse011380 Z44585920 ALATIS N16 N16 bmse011380 Z44585920 ALATIS N17 N17 bmse011380 Z44585920 ALATIS O18 O18 bmse011380 Z44585920 ALATIS H19 H19 bmse011380 Z44585920 ALATIS H20 H20 bmse011380 Z44585920 ALATIS H21 H21 bmse011380 Z44585920 ALATIS H22 H22 bmse011380 Z44585920 ALATIS H23 H23 bmse011380 Z44585920 ALATIS H24 H24 bmse011380 Z44585920 ALATIS H25 H25 bmse011380 Z44585920 ALATIS H26 H26 bmse011380 Z44585920 ALATIS H27 H27 bmse011380 Z44585920 ALATIS H28 H28 bmse011380 Z44585920 ALATIS H29 H29 bmse011380 Z44585920 ALATIS H30 H30 bmse011380 Z44585920 ALATIS H31 H31 bmse011380 Z44585920 ALATIS H32 H32 bmse011380 Z44585920 ALATIS H33 H33 bmse011380 Z44585920 ALATIS H34 H34 bmse011380 Z44585920 ALATIS H35 H35 bmse011380 Z44585920 ALATIS H36 H36 bmse011380 Z44585920 ALATIS H37 H37 bmse011380 Z44585920 ALATIS H38 H38 bmse011380 Z44585920 ALATIS H39 H39 bmse011380 Z44585920 ALATIS H40 H40 bmse011380 Z44585920 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 C1 C3 yes N 1 bmse011380 Z44585920 2 covalent AROM C1 C4 yes N 2 bmse011380 Z44585920 3 covalent AROM C3 C7 yes N 3 bmse011380 Z44585920 4 covalent AROM C4 C8 yes N 4 bmse011380 Z44585920 5 covalent AROM C7 C13 yes N 5 bmse011380 Z44585920 6 covalent AROM C8 C13 yes N 6 bmse011380 Z44585920 7 carbonyl DOUB O18 C15 no N 7 bmse011380 Z44585920 8 covalent SING C1 H19 no N 8 bmse011380 Z44585920 9 covalent SING C2 C5 no N 9 bmse011380 Z44585920 10 covalent SING C2 C6 no N 10 bmse011380 Z44585920 11 covalent SING C2 H20 no N 11 bmse011380 Z44585920 12 covalent SING C2 H21 no N 12 bmse011380 Z44585920 13 covalent SING C3 H22 no N 13 bmse011380 Z44585920 14 covalent SING C4 H23 no N 14 bmse011380 Z44585920 15 covalent SING C5 C9 no N 15 bmse011380 Z44585920 16 covalent SING C5 H24 no N 16 bmse011380 Z44585920 17 covalent SING C5 H25 no N 17 bmse011380 Z44585920 18 covalent SING C6 C10 no N 18 bmse011380 Z44585920 19 covalent SING C6 H26 no N 19 bmse011380 Z44585920 20 covalent SING C6 H27 no N 20 bmse011380 Z44585920 21 covalent SING C7 H28 no N 21 bmse011380 Z44585920 22 covalent SING C8 H29 no N 22 bmse011380 Z44585920 23 covalent SING C9 C14 no N 23 bmse011380 Z44585920 24 covalent SING C9 H30 no N 24 bmse011380 Z44585920 25 covalent SING C9 H31 no N 25 bmse011380 Z44585920 26 covalent SING C10 C14 no N 26 bmse011380 Z44585920 27 covalent SING C10 H32 no N 27 bmse011380 Z44585920 28 covalent SING C10 H33 no N 28 bmse011380 Z44585920 29 covalent SING C11 C12 no N 29 bmse011380 Z44585920 30 covalent SING C11 H34 no N 30 bmse011380 Z44585920 31 covalent SING C11 H35 no N 31 bmse011380 Z44585920 32 covalent SING C12 N16 no N 32 bmse011380 Z44585920 33 covalent SING C12 H36 no N 33 bmse011380 Z44585920 34 covalent SING C12 H37 no N 34 bmse011380 Z44585920 35 covalent SING C13 C11 no N 35 bmse011380 Z44585920 36 covalent SING C14 N17 no N 36 bmse011380 Z44585920 37 covalent SING C14 H38 no N 37 bmse011380 Z44585920 38 amide SING N16 C15 no N 38 bmse011380 Z44585920 39 covalent SING N16 H39 no N 39 bmse011380 Z44585920 40 amide SING N17 C15 no N 40 bmse011380 Z44585920 41 covalent SING N17 H40 no N 41 bmse011380 Z44585920 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011380 _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 Z44585920 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011380 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011380 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011380 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011380 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011380 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011380 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011380 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 bmse011380 _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 bmse011380 1 pressure 1 . atm bmse011380 1 temperature 298 0.1 K bmse011380 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011380 _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/ bmse011380 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011380 1 'peak picking' bmse011380 1 processing bmse011380 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 bmse011380 _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 bmse011380 _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 bmse011380 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/ bmse011380 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011380 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011380 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011380 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011380 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 bmse011380 _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 bmse011380 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 bmse011380 _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 bmse011380 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 bmse011380 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011380 1 3 bmse011380 1 4 bmse011380 1 5 bmse011380 1 6 bmse011380 1 7 bmse011380 1 8 bmse011380 1 9 bmse011380 1 10 bmse011380 1 11 bmse011380 1 12 bmse011380 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 7.2913 13,14_dd bmse011380 1 2 1 3.2743 6_q bmse011380 1 3 1 1.5728 11,12_m_Q2 bmse011380 1 4 1 4.6500 SUP bmse011380 1 5 1 2.6031 DMSO bmse011380 1 6 1 1.0189 15,16,18_m bmse011380 1 7 1 1.6555 15,16_m_Q3 bmse011380 1 8 1 1.1843 11,12_m bmse011380 1 9 1 2.6980 8_m bmse011380 1 10 1 7.1986 9,10,17_m bmse011380 1 11 1 1.4645 18_m_Q1 bmse011380 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 7.4827 bmse011380 1 2 1 1 7.4827 bmse011380 1 3 2 1 6.4556 bmse011380 1 4 3 1 4.2475 bmse011380 1 5 4 1 0.0000 bmse011380 1 6 5 1 1.8156 bmse011380 1 7 6 1 131.5755 bmse011380 1 8 7 1 3.9614 bmse011380 1 9 8 1 5.5845 bmse011380 1 10 9 1 6.6574 bmse011380 1 11 10 1 46.1827 bmse011380 1 12 11 1 6.0522 bmse011380 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011380 1 2 bmse011380 1 3 bmse011380 1 4 bmse011380 1 5 bmse011380 1 6 bmse011380 1 7 bmse011380 1 8 bmse011380 1 9 bmse011380 1 10 bmse011380 1 11 bmse011380 1 12 bmse011380 1 13 bmse011380 1 14 bmse011380 1 15 bmse011380 1 16 bmse011380 1 17 bmse011380 1 18 bmse011380 1 19 bmse011380 1 20 bmse011380 1 21 bmse011380 1 22 bmse011380 1 23 bmse011380 1 24 bmse011380 1 25 bmse011380 1 26 bmse011380 1 27 bmse011380 1 28 bmse011380 1 29 bmse011380 1 30 bmse011380 1 31 bmse011380 1 32 bmse011380 1 33 bmse011380 1 34 bmse011380 1 35 bmse011380 1 36 bmse011380 1 37 bmse011380 1 38 bmse011380 1 39 bmse011380 1 40 bmse011380 1 41 bmse011380 1 42 bmse011380 1 43 bmse011380 1 44 bmse011380 1 45 bmse011380 1 46 bmse011380 1 47 bmse011380 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 7.3037 bmse011380 1 2 1 7.2911 bmse011380 1 3 1 7.2911 bmse011380 1 4 1 7.2788 bmse011380 1 5 1 3.2582 bmse011380 1 6 1 3.2692 bmse011380 1 7 1 3.2796 bmse011380 1 8 1 3.2904 bmse011380 1 9 1 1.5905 bmse011380 1 10 1 1.5842 bmse011380 1 11 1 1.5776 bmse011380 1 12 1 1.5675 bmse011380 1 13 1 1.5606 bmse011380 1 14 1 1.5551 bmse011380 1 15 1 4.6500 bmse011380 1 16 1 2.6091 bmse011380 1 17 1 2.6062 bmse011380 1 18 1 2.6031 bmse011380 1 19 1 2.6000 bmse011380 1 20 1 2.5970 bmse011380 1 21 1 1.1286 bmse011380 1 22 1 0.9093 bmse011380 1 23 1 1.6720 bmse011380 1 24 1 1.6664 bmse011380 1 25 1 1.6594 bmse011380 1 26 1 1.6513 bmse011380 1 27 1 1.6442 bmse011380 1 28 1 1.6390 bmse011380 1 29 1 1.2216 bmse011380 1 30 1 1.2161 bmse011380 1 31 1 1.2016 bmse011380 1 32 1 1.1959 bmse011380 1 33 1 1.1906 bmse011380 1 34 1 1.1746 bmse011380 1 35 1 1.1589 bmse011380 1 36 1 1.1534 bmse011380 1 37 1 1.1471 bmse011380 1 38 1 2.7091 bmse011380 1 39 1 2.6981 bmse011380 1 40 1 2.6869 bmse011380 1 41 1 7.2371 bmse011380 1 42 1 7.1602 bmse011380 1 43 1 1.4847 bmse011380 1 44 1 1.4737 bmse011380 1 45 1 1.4570 bmse011380 1 46 1 1.4509 bmse011380 1 47 1 1.4443 bmse011380 1 stop_ save_