data_bmse011663 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011663 _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/bmse011663 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011663 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. . bmse011663 2 Christian Richter C. . bmse011663 3 Till Kuehn T. . bmse011663 4 Kamal Azzaoui K. . bmse011663 5 Marcel Blommers M. J.J. bmse011663 6 Rebecca 'Del Conte' R. . bmse011663 7 Marco Fragai M. . bmse011663 8 Nils Trieloff N. . bmse011663 9 Peter Schmieder P. . bmse011663 10 Marc Nazare M. . bmse011663 11 Edgar Specker E. . bmse011663 12 Vladimir Ivanov V. . bmse011663 13 Hartmut Oschkinat H. . bmse011663 14 Lucia Banci L. . bmse011663 15 Harald Schwalbe H. . bmse011663 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011663 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011663 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 10 bmse011663 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 . bmse011663 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011663.sdf sdf na 'Structure Definition File' bmse011663 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011663 _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. . bmse011663 1 2 Christian Richter C. . bmse011663 1 3 Till Kuehn T. . bmse011663 1 4 Kamal Azzaoui K. . bmse011663 1 5 Marcel Blommers M. J.J. bmse011663 1 6 Rebecca 'Del Conte' R. . bmse011663 1 7 Marco Fragai M. . bmse011663 1 8 Nils Trieloff N. . bmse011663 1 9 Peter Schmieder P. . bmse011663 1 10 Marc Nazare M. . bmse011663 1 11 Edgar Specker E. . bmse011663 1 12 Vladimir Ivanov V. . bmse011663 1 13 Hartmut Oschkinat H. . bmse011663 1 14 Lucia Banci L. . bmse011663 1 15 Harald Schwalbe H. . bmse011663 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011663 _Assembly.ID 1 _Assembly.Name 1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone _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 Z2856434884 1 $entity_1 yes native no no bmse011663 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 Z2856434884 C1 C bmse011663 1 2 1 1 1 1 Z2856434884 C2 C bmse011663 1 3 1 1 1 1 Z2856434884 C3 C bmse011663 1 4 1 1 1 1 Z2856434884 C4 C bmse011663 1 5 1 1 1 1 Z2856434884 C5 C bmse011663 1 6 1 1 1 1 Z2856434884 C6 C bmse011663 1 7 1 1 1 1 Z2856434884 C7 C bmse011663 1 8 1 1 1 1 Z2856434884 C8 C bmse011663 1 9 1 1 1 1 Z2856434884 C9 C bmse011663 1 10 1 1 1 1 Z2856434884 C10 C bmse011663 1 11 1 1 1 1 Z2856434884 C11 C bmse011663 1 12 1 1 1 1 Z2856434884 C12 C bmse011663 1 13 1 1 1 1 Z2856434884 C13 C bmse011663 1 14 1 1 1 1 Z2856434884 C14 C bmse011663 1 15 1 1 1 1 Z2856434884 C15 C bmse011663 1 16 1 1 1 1 Z2856434884 N16 N bmse011663 1 17 1 1 1 1 Z2856434884 N17 N bmse011663 1 18 1 1 1 1 Z2856434884 O18 O bmse011663 1 19 1 1 1 1 Z2856434884 H19 H bmse011663 1 20 1 1 1 1 Z2856434884 H20 H bmse011663 1 21 1 1 1 1 Z2856434884 H21 H bmse011663 1 22 1 1 1 1 Z2856434884 H22 H bmse011663 1 23 1 1 1 1 Z2856434884 H23 H bmse011663 1 24 1 1 1 1 Z2856434884 H24 H bmse011663 1 25 1 1 1 1 Z2856434884 H25 H bmse011663 1 26 1 1 1 1 Z2856434884 H26 H bmse011663 1 27 1 1 1 1 Z2856434884 H27 H bmse011663 1 28 1 1 1 1 Z2856434884 H28 H bmse011663 1 29 1 1 1 1 Z2856434884 H29 H bmse011663 1 30 1 1 1 1 Z2856434884 H30 H bmse011663 1 31 1 1 1 1 Z2856434884 H31 H bmse011663 1 32 1 1 1 1 Z2856434884 H32 H bmse011663 1 33 1 1 1 1 Z2856434884 H33 H bmse011663 1 34 1 1 1 1 Z2856434884 H34 H bmse011663 1 35 1 1 1 1 Z2856434884 H35 H bmse011663 1 36 1 1 1 1 Z2856434884 H36 H bmse011663 1 37 1 1 1 1 Z2856434884 H37 H bmse011663 1 38 1 1 1 1 Z2856434884 H38 H bmse011663 1 39 1 1 1 1 Z2856434884 H39 H bmse011663 1 40 1 1 1 1 Z2856434884 H40 H bmse011663 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011663 _Entity.ID 1 _Entity.Name 1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z2856434884 _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 Z2856434884 $chem_comp_1 bmse011663 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 bmse011663 _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 bmse011663 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 bmse011663 _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' bmse011663 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 bmse011663 _Chem_comp.ID Z2856434884 _Chem_comp.Provenance iNEXT _Chem_comp.Name 1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3 _Chem_comp.Synonyms P7_G11 _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 bmse011663.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011663.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(N1CCN(CC1)CCCC=2C=CC=CC2)C SMILES Bruker_TopSpin_FBS na bmse011663 Z2856434884 CC(=O)N1CCN(CCCc2ccccc2)CC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011663 Z2856434884 CC(=O)N1CCN(CCCc2ccccc2)CC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011663 Z2856434884 CC(=O)N1CCN(CCCc2ccccc2)CC1 SMILES RDKit 2017.09.3 bmse011663 Z2856434884 CC(=O)N1CCN(CC1)CCCc1ccccc1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011663 Z2856434884 CC(=O)N1CCN(CC1)CCCc1ccccc1 SMILES OpenBabel 2.3.2 bmse011663 Z2856434884 InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3 InChI OpenBabel 2.3.2 bmse011663 Z2856434884 XQYKCRQRBYLELO-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011663 Z2856434884 InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3 InChI ALATIS na bmse011663 Z2856434884 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 1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011663 Z2856434884 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 bmse011663 Z2856434884 C2 C N 0 yes 2 bmse011663 Z2856434884 C3 C N 0 yes 3 bmse011663 Z2856434884 C4 C N 0 yes 4 bmse011663 Z2856434884 C5 C N 0 no 5 bmse011663 Z2856434884 C6 C N 0 yes 6 bmse011663 Z2856434884 C7 C N 0 yes 7 bmse011663 Z2856434884 C8 C N 0 no 8 bmse011663 Z2856434884 C9 C N 0 no 9 bmse011663 Z2856434884 C10 C N 0 no 10 bmse011663 Z2856434884 C11 C N 0 no 11 bmse011663 Z2856434884 C12 C N 0 no 12 bmse011663 Z2856434884 C13 C N 0 no 13 bmse011663 Z2856434884 C14 C N 0 no 14 bmse011663 Z2856434884 C15 C N 0 yes 15 bmse011663 Z2856434884 N16 N N 0 no 16 bmse011663 Z2856434884 N17 N N 0 no 17 bmse011663 Z2856434884 O18 O N 0 no 18 bmse011663 Z2856434884 H19 H N 0 no 19 bmse011663 Z2856434884 H20 H N 0 no 20 bmse011663 Z2856434884 H21 H N 0 no 21 bmse011663 Z2856434884 H22 H N 0 no 22 bmse011663 Z2856434884 H23 H N 0 no 23 bmse011663 Z2856434884 H24 H N 0 no 24 bmse011663 Z2856434884 H25 H N 0 no 25 bmse011663 Z2856434884 H26 H N 0 no 26 bmse011663 Z2856434884 H27 H N 0 no 27 bmse011663 Z2856434884 H28 H N 0 no 28 bmse011663 Z2856434884 H29 H N 0 no 29 bmse011663 Z2856434884 H30 H N 0 no 30 bmse011663 Z2856434884 H31 H N 0 no 31 bmse011663 Z2856434884 H32 H N 0 no 32 bmse011663 Z2856434884 H33 H N 0 no 33 bmse011663 Z2856434884 H34 H N 0 no 34 bmse011663 Z2856434884 H35 H N 0 no 35 bmse011663 Z2856434884 H36 H N 0 no 36 bmse011663 Z2856434884 H37 H N 0 no 37 bmse011663 Z2856434884 H38 H N 0 no 38 bmse011663 Z2856434884 H39 H N 0 no 39 bmse011663 Z2856434884 H40 H N 0 no 40 bmse011663 Z2856434884 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C11 C1 bmse011663 Z2856434884 author C18 C2 bmse011663 Z2856434884 author C16 C3 bmse011663 Z2856434884 author C17 C4 bmse011663 Z2856434884 author C12 C5 bmse011663 Z2856434884 author C15 C6 bmse011663 Z2856434884 author C14 C7 bmse011663 Z2856434884 author C13 C8 bmse011663 Z2856434884 author C9 C9 bmse011663 Z2856434884 author C7 C10 bmse011663 Z2856434884 author C8 C11 bmse011663 Z2856434884 author C5 C12 bmse011663 Z2856434884 author C4 C13 bmse011663 Z2856434884 author C2 C14 bmse011663 Z2856434884 author C10 C15 bmse011663 Z2856434884 author N3 N16 bmse011663 Z2856434884 author N1 N17 bmse011663 Z2856434884 author O6 O18 bmse011663 Z2856434884 author H30 H19 bmse011663 Z2856434884 author H31 H20 bmse011663 Z2856434884 author H29 H21 bmse011663 Z2856434884 author H40 H22 bmse011663 Z2856434884 author H38 H23 bmse011663 Z2856434884 author H39 H24 bmse011663 Z2856434884 author H32 H25 bmse011663 Z2856434884 author H33 H26 bmse011663 Z2856434884 author H37 H27 bmse011663 Z2856434884 author H36 H28 bmse011663 Z2856434884 author H34 H29 bmse011663 Z2856434884 author H35 H30 bmse011663 Z2856434884 author H27 H31 bmse011663 Z2856434884 author H28 H32 bmse011663 Z2856434884 author H23 H33 bmse011663 Z2856434884 author H24 H34 bmse011663 Z2856434884 author H25 H35 bmse011663 Z2856434884 author H26 H36 bmse011663 Z2856434884 author H21 H37 bmse011663 Z2856434884 author H22 H38 bmse011663 Z2856434884 author H19 H39 bmse011663 Z2856434884 author H20 H40 bmse011663 Z2856434884 ALATIS C1 C1 bmse011663 Z2856434884 ALATIS C2 C2 bmse011663 Z2856434884 ALATIS C3 C3 bmse011663 Z2856434884 ALATIS C4 C4 bmse011663 Z2856434884 ALATIS C5 C5 bmse011663 Z2856434884 ALATIS C6 C6 bmse011663 Z2856434884 ALATIS C7 C7 bmse011663 Z2856434884 ALATIS C8 C8 bmse011663 Z2856434884 ALATIS C9 C9 bmse011663 Z2856434884 ALATIS C10 C10 bmse011663 Z2856434884 ALATIS C11 C11 bmse011663 Z2856434884 ALATIS C12 C12 bmse011663 Z2856434884 ALATIS C13 C13 bmse011663 Z2856434884 ALATIS C14 C14 bmse011663 Z2856434884 ALATIS C15 C15 bmse011663 Z2856434884 ALATIS N16 N16 bmse011663 Z2856434884 ALATIS N17 N17 bmse011663 Z2856434884 ALATIS O18 O18 bmse011663 Z2856434884 ALATIS H19 H19 bmse011663 Z2856434884 ALATIS H20 H20 bmse011663 Z2856434884 ALATIS H21 H21 bmse011663 Z2856434884 ALATIS H22 H22 bmse011663 Z2856434884 ALATIS H23 H23 bmse011663 Z2856434884 ALATIS H24 H24 bmse011663 Z2856434884 ALATIS H25 H25 bmse011663 Z2856434884 ALATIS H26 H26 bmse011663 Z2856434884 ALATIS H27 H27 bmse011663 Z2856434884 ALATIS H28 H28 bmse011663 Z2856434884 ALATIS H29 H29 bmse011663 Z2856434884 ALATIS H30 H30 bmse011663 Z2856434884 ALATIS H31 H31 bmse011663 Z2856434884 ALATIS H32 H32 bmse011663 Z2856434884 ALATIS H33 H33 bmse011663 Z2856434884 ALATIS H34 H34 bmse011663 Z2856434884 ALATIS H35 H35 bmse011663 Z2856434884 ALATIS H36 H36 bmse011663 Z2856434884 ALATIS H37 H37 bmse011663 Z2856434884 ALATIS H38 H38 bmse011663 Z2856434884 ALATIS H39 H39 bmse011663 Z2856434884 ALATIS H40 H40 bmse011663 Z2856434884 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 C2 C3 yes N 1 bmse011663 Z2856434884 2 covalent AROM C2 C4 yes N 2 bmse011663 Z2856434884 3 covalent AROM C3 C6 yes N 3 bmse011663 Z2856434884 4 covalent AROM C4 C7 yes N 4 bmse011663 Z2856434884 5 covalent AROM C6 C15 yes N 5 bmse011663 Z2856434884 6 covalent AROM C7 C15 yes N 6 bmse011663 Z2856434884 7 carbonyl DOUB O18 C14 no N 7 bmse011663 Z2856434884 8 covalent SING C1 C14 no N 8 bmse011663 Z2856434884 9 covalent SING C1 H19 no N 9 bmse011663 Z2856434884 10 covalent SING C1 H20 no N 10 bmse011663 Z2856434884 11 covalent SING C1 H21 no N 11 bmse011663 Z2856434884 12 covalent SING C2 H22 no N 12 bmse011663 Z2856434884 13 covalent SING C3 H23 no N 13 bmse011663 Z2856434884 14 covalent SING C4 H24 no N 14 bmse011663 Z2856434884 15 covalent SING C5 C9 no N 15 bmse011663 Z2856434884 16 covalent SING C5 H25 no N 16 bmse011663 Z2856434884 17 covalent SING C5 H26 no N 17 bmse011663 Z2856434884 18 covalent SING C6 H27 no N 18 bmse011663 Z2856434884 19 covalent SING C7 H28 no N 19 bmse011663 Z2856434884 20 covalent SING C8 C5 no N 20 bmse011663 Z2856434884 21 covalent SING C8 H29 no N 21 bmse011663 Z2856434884 22 covalent SING C8 H30 no N 22 bmse011663 Z2856434884 23 covalent SING C9 N16 no N 23 bmse011663 Z2856434884 24 covalent SING C9 H31 no N 24 bmse011663 Z2856434884 25 covalent SING C9 H32 no N 25 bmse011663 Z2856434884 26 covalent SING C10 C12 no N 26 bmse011663 Z2856434884 27 covalent SING C10 H33 no N 27 bmse011663 Z2856434884 28 covalent SING C10 H34 no N 28 bmse011663 Z2856434884 29 covalent SING C11 C13 no N 29 bmse011663 Z2856434884 30 covalent SING C11 H35 no N 30 bmse011663 Z2856434884 31 covalent SING C11 H36 no N 31 bmse011663 Z2856434884 32 covalent SING C12 N17 no N 32 bmse011663 Z2856434884 33 covalent SING C12 H37 no N 33 bmse011663 Z2856434884 34 covalent SING C12 H38 no N 34 bmse011663 Z2856434884 35 covalent SING C13 N17 no N 35 bmse011663 Z2856434884 36 covalent SING C13 H39 no N 36 bmse011663 Z2856434884 37 covalent SING C13 H40 no N 37 bmse011663 Z2856434884 38 amide SING C14 N17 no N 38 bmse011663 Z2856434884 39 covalent SING C15 C8 no N 39 bmse011663 Z2856434884 40 covalent SING N16 C10 no N 40 bmse011663 Z2856434884 41 covalent SING N16 C11 no N 41 bmse011663 Z2856434884 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' O3J 'comp ID' bmse011663 Z2856434884 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011663 _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 Z2856434884 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011663 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011663 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011663 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011663 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011663 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011663 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011663 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 bmse011663 _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 bmse011663 1 pressure 1 . atm bmse011663 1 temperature 298 0.1 K bmse011663 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011663 _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/ bmse011663 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011663 1 'peak picking' bmse011663 1 processing bmse011663 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 bmse011663 _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 bmse011663 _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 bmse011663 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/ bmse011663 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011663 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011663 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011663 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011663 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 bmse011663 _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 bmse011663 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 bmse011663 _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 bmse011663 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 bmse011663 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011663 1 3 bmse011663 1 4 bmse011663 1 5 bmse011663 1 6 bmse011663 1 7 bmse011663 1 8 bmse011663 1 9 bmse011663 1 10 bmse011663 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 7.3106 16,17_dd bmse011663 1 2 1 2.0626 11_s_Q2 bmse011663 1 3 1 4.6500 SUP bmse011663 1 4 1 3.1911 5,8_m bmse011663 1 5 1 1.9758 12_m_Q1 bmse011663 1 6 1 7.2144 14,15,18_m bmse011663 1 7 1 3.7301 4_s bmse011663 1 8 1 2.6368 DMSO_9,13_m bmse011663 1 9 1 3.0019 7_m_Q3 bmse011663 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 7.5377 bmse011663 1 2 1 1 7.5377 bmse011663 1 3 2 1 0.0000 bmse011663 1 4 3 1 0.0000 bmse011663 1 5 4 1 157.8613 bmse011663 1 6 5 1 4.5273 bmse011663 1 7 6 1 43.6015 bmse011663 1 8 7 1 0.0000 bmse011663 1 9 8 1 75.3413 bmse011663 1 10 9 1 4.1815 bmse011663 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011663 1 2 bmse011663 1 3 bmse011663 1 4 bmse011663 1 5 bmse011663 1 6 bmse011663 1 7 bmse011663 1 8 bmse011663 1 9 bmse011663 1 10 bmse011663 1 11 bmse011663 1 12 bmse011663 1 13 bmse011663 1 14 bmse011663 1 15 bmse011663 1 16 bmse011663 1 17 bmse011663 1 18 bmse011663 1 19 bmse011663 1 20 bmse011663 1 21 bmse011663 1 22 bmse011663 1 23 bmse011663 1 24 bmse011663 1 25 bmse011663 1 26 bmse011663 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 7.3232 bmse011663 1 2 1 7.3100 bmse011663 1 3 1 7.3100 bmse011663 1 4 1 7.2980 bmse011663 1 5 1 2.0626 bmse011663 1 6 1 4.6500 bmse011663 1 7 1 3.3226 bmse011663 1 8 1 3.0595 bmse011663 1 9 1 2.0022 bmse011663 1 10 1 1.9934 bmse011663 1 11 1 1.9892 bmse011663 1 12 1 1.9819 bmse011663 1 13 1 1.9758 bmse011663 1 14 1 1.9700 bmse011663 1 15 1 1.9621 bmse011663 1 16 1 1.9494 bmse011663 1 17 1 7.2507 bmse011663 1 18 1 7.1781 bmse011663 1 19 1 3.7301 bmse011663 1 20 1 2.6995 bmse011663 1 21 1 2.5740 bmse011663 1 22 1 3.0158 bmse011663 1 23 1 3.0072 bmse011663 1 24 1 3.0020 bmse011663 1 25 1 2.9962 bmse011663 1 26 1 2.9879 bmse011663 1 stop_ save_