data_bmse011381 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011381 _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/bmse011381 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011381 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. . bmse011381 2 Christian Richter C. . bmse011381 3 Till Kuehn T. . bmse011381 4 Kamal Azzaoui K. . bmse011381 5 Marcel Blommers M. J.J. bmse011381 6 Rebecca 'Del Conte' R. . bmse011381 7 Marco Fragai M. . bmse011381 8 Nils Trieloff N. . bmse011381 9 Peter Schmieder P. . bmse011381 10 Marc Nazare M. . bmse011381 11 Edgar Specker E. . bmse011381 12 Vladimir Ivanov V. . bmse011381 13 Hartmut Oschkinat H. . bmse011381 14 Lucia Banci L. . bmse011381 15 Harald Schwalbe H. . bmse011381 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011381 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011381 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 17 bmse011381 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 . bmse011381 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011381.sdf sdf na 'Structure Definition File' bmse011381 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011381 _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. . bmse011381 1 2 Christian Richter C. . bmse011381 1 3 Till Kuehn T. . bmse011381 1 4 Kamal Azzaoui K. . bmse011381 1 5 Marcel Blommers M. J.J. bmse011381 1 6 Rebecca 'Del Conte' R. . bmse011381 1 7 Marco Fragai M. . bmse011381 1 8 Nils Trieloff N. . bmse011381 1 9 Peter Schmieder P. . bmse011381 1 10 Marc Nazare M. . bmse011381 1 11 Edgar Specker E. . bmse011381 1 12 Vladimir Ivanov V. . bmse011381 1 13 Hartmut Oschkinat H. . bmse011381 1 14 Lucia Banci L. . bmse011381 1 15 Harald Schwalbe H. . bmse011381 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011381 _Assembly.ID 1 _Assembly.Name N-[(1-methylbenzimidazol-2-yl)methyl]cyclohexanamine _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 Z2856434855 1 $entity_1 yes native no no bmse011381 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 Z2856434855 C1 C bmse011381 1 2 1 1 1 1 Z2856434855 C2 C bmse011381 1 3 1 1 1 1 Z2856434855 C3 C bmse011381 1 4 1 1 1 1 Z2856434855 C4 C bmse011381 1 5 1 1 1 1 Z2856434855 C5 C bmse011381 1 6 1 1 1 1 Z2856434855 C6 C bmse011381 1 7 1 1 1 1 Z2856434855 C7 C bmse011381 1 8 1 1 1 1 Z2856434855 C8 C bmse011381 1 9 1 1 1 1 Z2856434855 C9 C bmse011381 1 10 1 1 1 1 Z2856434855 C10 C bmse011381 1 11 1 1 1 1 Z2856434855 C11 C bmse011381 1 12 1 1 1 1 Z2856434855 C12 C bmse011381 1 13 1 1 1 1 Z2856434855 C13 C bmse011381 1 14 1 1 1 1 Z2856434855 C14 C bmse011381 1 15 1 1 1 1 Z2856434855 C15 C bmse011381 1 16 1 1 1 1 Z2856434855 N16 N bmse011381 1 17 1 1 1 1 Z2856434855 N17 N bmse011381 1 18 1 1 1 1 Z2856434855 N18 N bmse011381 1 19 1 1 1 1 Z2856434855 H19 H bmse011381 1 20 1 1 1 1 Z2856434855 H20 H bmse011381 1 21 1 1 1 1 Z2856434855 H21 H bmse011381 1 22 1 1 1 1 Z2856434855 H22 H bmse011381 1 23 1 1 1 1 Z2856434855 H23 H bmse011381 1 24 1 1 1 1 Z2856434855 H24 H bmse011381 1 25 1 1 1 1 Z2856434855 H25 H bmse011381 1 26 1 1 1 1 Z2856434855 H26 H bmse011381 1 27 1 1 1 1 Z2856434855 H27 H bmse011381 1 28 1 1 1 1 Z2856434855 H28 H bmse011381 1 29 1 1 1 1 Z2856434855 H29 H bmse011381 1 30 1 1 1 1 Z2856434855 H30 H bmse011381 1 31 1 1 1 1 Z2856434855 H31 H bmse011381 1 32 1 1 1 1 Z2856434855 H32 H bmse011381 1 33 1 1 1 1 Z2856434855 H33 H bmse011381 1 34 1 1 1 1 Z2856434855 H34 H bmse011381 1 35 1 1 1 1 Z2856434855 H35 H bmse011381 1 36 1 1 1 1 Z2856434855 H36 H bmse011381 1 37 1 1 1 1 Z2856434855 H37 H bmse011381 1 38 1 1 1 1 Z2856434855 H38 H bmse011381 1 39 1 1 1 1 Z2856434855 H39 H bmse011381 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011381 _Entity.ID 1 _Entity.Name N-[(1-methylbenzimidazol-2-yl)methyl]cyclohexanamine _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z2856434855 _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 243.34733999999975 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 Z2856434855 $chem_comp_1 bmse011381 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 bmse011381 _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 bmse011381 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 bmse011381 _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' bmse011381 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 bmse011381 _Chem_comp.ID Z2856434855 _Chem_comp.Provenance iNEXT _Chem_comp.Name N-[(1-methylbenzimidazol-2-yl)methyl]cyclohexanamine _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C15H21N3/c1-18-14-10-6-5-9-13(14)17-15(18)11-16-12-7-3-2-4-8-12/h5-6,9-10,12,16H,2-4,7-8,11H2,1H3 _Chem_comp.Synonyms P4_E12 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C15H21N3 _Chem_comp.Formula_weight 243.34733999999975 _Chem_comp.Formula_mono_iso_wt_nat 243.173547687 _Chem_comp.Formula_mono_iso_wt_13C 258.22387025700016 _Chem_comp.Formula_mono_iso_wt_15N 246.164652366 _Chem_comp.Formula_mono_iso_wt_13C_15N 261.21497493600026 _Chem_comp.Image_file_name bmse011381.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011381.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 N=1C=2C=CC=CC2N(C1CNC3CCCCC3)C SMILES Bruker_TopSpin_FBS na bmse011381 Z2856434855 Cn1c(CNC2CCCCC2)nc2ccccc21 SMILES_CANONICAL RDKit 2017.09.3 bmse011381 Z2856434855 Cn1c(CNC2CCCCC2)nc2ccccc21 SMILES_ISOMERIC RDKit 2017.09.3 bmse011381 Z2856434855 Cn1c(CNC2CCCCC2)nc2ccccc21 SMILES RDKit 2017.09.3 bmse011381 Z2856434855 Cn1c(CNC2CCCCC2)nc2c1cccc2 SMILES_CANONICAL OpenBabel 2.3.2 bmse011381 Z2856434855 Cn1c(CNC2CCCCC2)nc2c1cccc2 SMILES OpenBabel 2.3.2 bmse011381 Z2856434855 InChI=1S/C15H21N3/c1-18-14-10-6-5-9-13(14)17-15(18)11-16-12-7-3-2-4-8-12/h5-6,9-10,12,16H,2-4,7-8,11H2,1H3 InChI OpenBabel 2.3.2 bmse011381 Z2856434855 UQKKSTITHUVMOF-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011381 Z2856434855 InChI=1S/C15H21N3/c1-18-14-10-6-5-9-13(14)17-15(18)11-16-12-7-3-2-4-8-12/h5-6,9-10,12,16H,2-4,7-8,11H2,1H3 InChI ALATIS na bmse011381 Z2856434855 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 N-[(1-methylbenzimidazol-2-yl)methyl]cyclohexanamine 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011381 Z2856434855 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 bmse011381 Z2856434855 C2 C N 0 no 2 bmse011381 Z2856434855 C3 C N 0 no 3 bmse011381 Z2856434855 C4 C N 0 no 4 bmse011381 Z2856434855 C5 C N 0 yes 5 bmse011381 Z2856434855 C6 C N 0 yes 6 bmse011381 Z2856434855 C7 C N 0 no 7 bmse011381 Z2856434855 C8 C N 0 no 8 bmse011381 Z2856434855 C9 C N 0 yes 9 bmse011381 Z2856434855 C10 C N 0 yes 10 bmse011381 Z2856434855 C11 C N 0 no 11 bmse011381 Z2856434855 C12 C N 0 no 12 bmse011381 Z2856434855 C13 C N 0 yes 13 bmse011381 Z2856434855 C14 C N 0 yes 14 bmse011381 Z2856434855 C15 C N 0 yes 15 bmse011381 Z2856434855 N16 N N 0 no 16 bmse011381 Z2856434855 N17 N N 0 yes 17 bmse011381 Z2856434855 N18 N N 0 yes 18 bmse011381 Z2856434855 H19 H N 0 no 19 bmse011381 Z2856434855 H20 H N 0 no 20 bmse011381 Z2856434855 H21 H N 0 no 21 bmse011381 Z2856434855 H22 H N 0 no 22 bmse011381 Z2856434855 H23 H N 0 no 23 bmse011381 Z2856434855 H24 H N 0 no 24 bmse011381 Z2856434855 H25 H N 0 no 25 bmse011381 Z2856434855 H26 H N 0 no 26 bmse011381 Z2856434855 H27 H N 0 no 27 bmse011381 Z2856434855 H28 H N 0 no 28 bmse011381 Z2856434855 H29 H N 0 no 29 bmse011381 Z2856434855 H30 H N 0 no 30 bmse011381 Z2856434855 H31 H N 0 no 31 bmse011381 Z2856434855 H32 H N 0 no 32 bmse011381 Z2856434855 H33 H N 0 no 33 bmse011381 Z2856434855 H34 H N 0 no 34 bmse011381 Z2856434855 H35 H N 0 no 35 bmse011381 Z2856434855 H36 H N 0 no 36 bmse011381 Z2856434855 H37 H N 0 no 37 bmse011381 Z2856434855 H38 H N 0 no 38 bmse011381 Z2856434855 H39 H N 0 no 39 bmse011381 Z2856434855 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C8 C1 bmse011381 Z2856434855 author C18 C2 bmse011381 Z2856434855 author C16 C3 bmse011381 Z2856434855 author C17 C4 bmse011381 Z2856434855 author C15 C5 bmse011381 Z2856434855 author C14 C6 bmse011381 Z2856434855 author C13 C7 bmse011381 Z2856434855 author C12 C8 bmse011381 Z2856434855 author C11 C9 bmse011381 Z2856434855 author C10 C10 bmse011381 Z2856434855 author C6 C11 bmse011381 Z2856434855 author C9 C12 bmse011381 Z2856434855 author C5 C13 bmse011381 Z2856434855 author C4 C14 bmse011381 Z2856434855 author C1 C15 bmse011381 Z2856434855 author N7 N16 bmse011381 Z2856434855 author N2 N17 bmse011381 Z2856434855 author N3 N18 bmse011381 Z2856434855 author H22 H19 bmse011381 Z2856434855 author H23 H20 bmse011381 Z2856434855 author H24 H21 bmse011381 Z2856434855 author H38 H22 bmse011381 Z2856434855 author H39 H23 bmse011381 Z2856434855 author H34 H24 bmse011381 Z2856434855 author H35 H25 bmse011381 Z2856434855 author H36 H26 bmse011381 Z2856434855 author H37 H27 bmse011381 Z2856434855 author H33 H28 bmse011381 Z2856434855 author H32 H29 bmse011381 Z2856434855 author H30 H30 bmse011381 Z2856434855 author H31 H31 bmse011381 Z2856434855 author H28 H32 bmse011381 Z2856434855 author H29 H33 bmse011381 Z2856434855 author H27 H34 bmse011381 Z2856434855 author H26 H35 bmse011381 Z2856434855 author H19 H36 bmse011381 Z2856434855 author H20 H37 bmse011381 Z2856434855 author H25 H38 bmse011381 Z2856434855 author H21 H39 bmse011381 Z2856434855 ALATIS C1 C1 bmse011381 Z2856434855 ALATIS C2 C2 bmse011381 Z2856434855 ALATIS C3 C3 bmse011381 Z2856434855 ALATIS C4 C4 bmse011381 Z2856434855 ALATIS C5 C5 bmse011381 Z2856434855 ALATIS C6 C6 bmse011381 Z2856434855 ALATIS C7 C7 bmse011381 Z2856434855 ALATIS C8 C8 bmse011381 Z2856434855 ALATIS C9 C9 bmse011381 Z2856434855 ALATIS C10 C10 bmse011381 Z2856434855 ALATIS C11 C11 bmse011381 Z2856434855 ALATIS C12 C12 bmse011381 Z2856434855 ALATIS C13 C13 bmse011381 Z2856434855 ALATIS C14 C14 bmse011381 Z2856434855 ALATIS C15 C15 bmse011381 Z2856434855 ALATIS N16 N16 bmse011381 Z2856434855 ALATIS N17 N17 bmse011381 Z2856434855 ALATIS N18 N18 bmse011381 Z2856434855 ALATIS H19 H19 bmse011381 Z2856434855 ALATIS H20 H20 bmse011381 Z2856434855 ALATIS H21 H21 bmse011381 Z2856434855 ALATIS H22 H22 bmse011381 Z2856434855 ALATIS H23 H23 bmse011381 Z2856434855 ALATIS H24 H24 bmse011381 Z2856434855 ALATIS H25 H25 bmse011381 Z2856434855 ALATIS H26 H26 bmse011381 Z2856434855 ALATIS H27 H27 bmse011381 Z2856434855 ALATIS H28 H28 bmse011381 Z2856434855 ALATIS H29 H29 bmse011381 Z2856434855 ALATIS H30 H30 bmse011381 Z2856434855 ALATIS H31 H31 bmse011381 Z2856434855 ALATIS H32 H32 bmse011381 Z2856434855 ALATIS H33 H33 bmse011381 Z2856434855 ALATIS H34 H34 bmse011381 Z2856434855 ALATIS H35 H35 bmse011381 Z2856434855 ALATIS H36 H36 bmse011381 Z2856434855 ALATIS H37 H37 bmse011381 Z2856434855 ALATIS H38 H38 bmse011381 Z2856434855 ALATIS H39 H39 bmse011381 Z2856434855 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 C9 yes N 1 bmse011381 Z2856434855 2 covalent AROM C6 C5 yes N 2 bmse011381 Z2856434855 3 covalent AROM C6 C10 yes N 3 bmse011381 Z2856434855 4 covalent AROM C9 C13 yes N 4 bmse011381 Z2856434855 5 covalent AROM C10 C14 yes N 5 bmse011381 Z2856434855 6 covalent AROM C13 N17 yes N 6 bmse011381 Z2856434855 7 covalent AROM C14 C13 yes N 7 bmse011381 Z2856434855 8 covalent AROM C14 N18 yes N 8 bmse011381 Z2856434855 9 covalent AROM N17 C15 yes N 9 bmse011381 Z2856434855 10 covalent AROM N18 C15 yes N 10 bmse011381 Z2856434855 11 covalent SING C1 N18 no N 11 bmse011381 Z2856434855 12 covalent SING C1 H19 no N 12 bmse011381 Z2856434855 13 covalent SING C1 H20 no N 13 bmse011381 Z2856434855 14 covalent SING C1 H21 no N 14 bmse011381 Z2856434855 15 covalent SING C2 C3 no N 15 bmse011381 Z2856434855 16 covalent SING C2 C4 no N 16 bmse011381 Z2856434855 17 covalent SING C2 H22 no N 17 bmse011381 Z2856434855 18 covalent SING C2 H23 no N 18 bmse011381 Z2856434855 19 covalent SING C3 C7 no N 19 bmse011381 Z2856434855 20 covalent SING C3 H24 no N 20 bmse011381 Z2856434855 21 covalent SING C3 H25 no N 21 bmse011381 Z2856434855 22 covalent SING C4 C8 no N 22 bmse011381 Z2856434855 23 covalent SING C4 H26 no N 23 bmse011381 Z2856434855 24 covalent SING C4 H27 no N 24 bmse011381 Z2856434855 25 covalent SING C5 H28 no N 25 bmse011381 Z2856434855 26 covalent SING C6 H29 no N 26 bmse011381 Z2856434855 27 covalent SING C7 C12 no N 27 bmse011381 Z2856434855 28 covalent SING C7 H30 no N 28 bmse011381 Z2856434855 29 covalent SING C7 H31 no N 29 bmse011381 Z2856434855 30 covalent SING C8 C12 no N 30 bmse011381 Z2856434855 31 covalent SING C8 H32 no N 31 bmse011381 Z2856434855 32 covalent SING C8 H33 no N 32 bmse011381 Z2856434855 33 covalent SING C9 H34 no N 33 bmse011381 Z2856434855 34 covalent SING C10 H35 no N 34 bmse011381 Z2856434855 35 covalent SING C11 C15 no N 35 bmse011381 Z2856434855 36 covalent SING C11 H36 no N 36 bmse011381 Z2856434855 37 covalent SING C11 H37 no N 37 bmse011381 Z2856434855 38 covalent SING C12 N16 no N 38 bmse011381 Z2856434855 39 covalent SING C12 H38 no N 39 bmse011381 Z2856434855 40 covalent SING N16 C11 no N 40 bmse011381 Z2856434855 41 covalent SING N16 H39 no N 41 bmse011381 Z2856434855 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011381 _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 Z2856434855 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011381 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011381 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011381 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011381 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011381 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011381 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011381 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 bmse011381 _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 bmse011381 1 pressure 1 . atm bmse011381 1 temperature 298 0.1 K bmse011381 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011381 _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/ bmse011381 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011381 1 'peak picking' bmse011381 1 processing bmse011381 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 bmse011381 _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 bmse011381 _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 bmse011381 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/ bmse011381 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011381 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011381 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011381 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011381 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 bmse011381 _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 bmse011381 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 bmse011381 _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 bmse011381 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 bmse011381 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011381 1 2 bmse011381 1 3 bmse011381 1 4 bmse011381 1 5 bmse011381 1 6 bmse011381 1 9 bmse011381 1 10 bmse011381 1 11 bmse011381 1 12 bmse011381 1 14 bmse011381 1 15 bmse011381 1 16 bmse011381 1 17 bmse011381 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 3.7770 8_s bmse011381 1 2 1 1.1308 18_m bmse011381 1 3 1 3.2605 9_m bmse011381 1 4 1 4.6500 SUP bmse011381 1 5 1 2.1188 12,13_d bmse011381 1 6 1 1.3860 16,17_ddd bmse011381 1 7 1 1.6125 18_m bmse011381 1 8 1 7.6712 10_d_Q3 bmse011381 1 9 1 7.5402 11_d bmse011381 1 10 1 7.3706 15_dd_Q2 bmse011381 1 11 1 2.6029 DMSO bmse011381 1 12 1 1.8006 12,13_d bmse011381 1 13 1 7.3162 14_m_Q1 bmse011381 1 14 1 1.2712 16,17_m bmse011381 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 bmse011381 1 2 2 1 3.8514 bmse011381 1 3 3 1 3.8651 bmse011381 1 4 4 1 0.0000 bmse011381 1 5 5 1 12.6545 bmse011381 1 6 6 1 24.5113 bmse011381 1 7 6 1 12.4620 bmse011381 1 8 6 1 3.6038 bmse011381 1 9 7 1 4.8692 bmse011381 1 10 8 1 8.0329 bmse011381 1 11 9 1 8.1429 bmse011381 1 12 10 1 7.2076 bmse011381 1 13 10 1 7.2076 bmse011381 1 14 11 1 1.8156 bmse011381 1 15 12 1 14.3051 bmse011381 1 16 13 1 5.0618 bmse011381 1 17 14 1 3.2697 bmse011381 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011381 1 2 bmse011381 1 3 bmse011381 1 4 bmse011381 1 5 bmse011381 1 6 bmse011381 1 7 bmse011381 1 8 bmse011381 1 9 bmse011381 1 10 bmse011381 1 11 bmse011381 1 12 bmse011381 1 13 bmse011381 1 14 bmse011381 1 15 bmse011381 1 16 bmse011381 1 17 bmse011381 1 18 bmse011381 1 19 bmse011381 1 20 bmse011381 1 21 bmse011381 1 22 bmse011381 1 23 bmse011381 1 24 bmse011381 1 25 bmse011381 1 26 bmse011381 1 27 bmse011381 1 28 bmse011381 1 29 bmse011381 1 30 bmse011381 1 31 bmse011381 1 32 bmse011381 1 33 bmse011381 1 34 bmse011381 1 35 bmse011381 1 36 bmse011381 1 37 bmse011381 1 38 bmse011381 1 39 bmse011381 1 40 bmse011381 1 41 bmse011381 1 42 bmse011381 1 43 bmse011381 1 44 bmse011381 1 45 bmse011381 1 46 bmse011381 1 47 bmse011381 1 48 bmse011381 1 49 bmse011381 1 50 bmse011381 1 51 bmse011381 1 52 bmse011381 1 53 bmse011381 1 54 bmse011381 1 55 bmse011381 1 56 bmse011381 1 57 bmse011381 1 58 bmse011381 1 59 bmse011381 1 60 bmse011381 1 61 bmse011381 1 62 bmse011381 1 63 bmse011381 1 64 bmse011381 1 65 bmse011381 1 66 bmse011381 1 67 bmse011381 1 68 bmse011381 1 69 bmse011381 1 70 bmse011381 1 71 bmse011381 1 72 bmse011381 1 73 bmse011381 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 3.7770 bmse011381 1 2 1 1.1693 bmse011381 1 3 1 1.1629 bmse011381 1 4 1 1.1567 bmse011381 1 5 1 1.1469 bmse011381 1 6 1 1.1411 bmse011381 1 7 1 1.1350 bmse011381 1 8 1 1.1260 bmse011381 1 9 1 1.1196 bmse011381 1 10 1 1.1136 bmse011381 1 11 1 1.1132 bmse011381 1 12 1 1.1044 bmse011381 1 13 1 1.0985 bmse011381 1 14 1 1.0923 bmse011381 1 15 1 3.2862 bmse011381 1 16 1 3.2800 bmse011381 1 17 1 3.2736 bmse011381 1 18 1 3.2670 bmse011381 1 19 1 3.2606 bmse011381 1 20 1 3.2543 bmse011381 1 21 1 3.2475 bmse011381 1 22 1 3.2409 bmse011381 1 23 1 3.2347 bmse011381 1 24 1 4.6500 bmse011381 1 25 1 2.1082 bmse011381 1 26 1 2.1293 bmse011381 1 27 1 1.4198 bmse011381 1 28 1 1.4135 bmse011381 1 29 1 1.3989 bmse011381 1 30 1 1.3926 bmse011381 1 31 1 1.3787 bmse011381 1 32 1 1.3726 bmse011381 1 33 1 1.3578 bmse011381 1 34 1 1.3523 bmse011381 1 35 1 1.6288 bmse011381 1 36 1 1.6236 bmse011381 1 37 1 1.6064 bmse011381 1 38 1 1.6013 bmse011381 1 39 1 1.5963 bmse011381 1 40 1 7.6646 bmse011381 1 41 1 7.6779 bmse011381 1 42 1 7.5335 bmse011381 1 43 1 7.5470 bmse011381 1 44 1 7.3826 bmse011381 1 45 1 7.3706 bmse011381 1 46 1 7.3706 bmse011381 1 47 1 7.3585 bmse011381 1 48 1 2.5968 bmse011381 1 49 1 2.5998 bmse011381 1 50 1 2.6029 bmse011381 1 51 1 2.6060 bmse011381 1 52 1 2.6089 bmse011381 1 53 1 1.7887 bmse011381 1 54 1 1.8125 bmse011381 1 55 1 7.3288 bmse011381 1 56 1 7.3276 bmse011381 1 57 1 7.3155 bmse011381 1 58 1 7.3035 bmse011381 1 59 1 1.3094 bmse011381 1 60 1 1.3039 bmse011381 1 61 1 1.2978 bmse011381 1 62 1 1.2877 bmse011381 1 63 1 1.2874 bmse011381 1 64 1 1.2819 bmse011381 1 65 1 1.2769 bmse011381 1 66 1 1.2656 bmse011381 1 67 1 1.2601 bmse011381 1 68 1 1.2553 bmse011381 1 69 1 1.2538 bmse011381 1 70 1 1.2447 bmse011381 1 71 1 1.2439 bmse011381 1 72 1 1.2384 bmse011381 1 73 1 1.2331 bmse011381 1 stop_ save_