data_bmse011220 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011220 _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/bmse011220 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011220 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. . bmse011220 2 Christian Richter C. . bmse011220 3 Till Kuehn T. . bmse011220 4 Kamal Azzaoui K. . bmse011220 5 Marcel Blommers M. J.J. bmse011220 6 Rebecca 'Del Conte' R. . bmse011220 7 Marco Fragai M. . bmse011220 8 Nils Trieloff N. . bmse011220 9 Peter Schmieder P. . bmse011220 10 Marc Nazare M. . bmse011220 11 Edgar Specker E. . bmse011220 12 Vladimir Ivanov V. . bmse011220 13 Hartmut Oschkinat H. . bmse011220 14 Lucia Banci L. . bmse011220 15 Harald Schwalbe H. . bmse011220 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011220 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011220 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 8 bmse011220 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 bmse011220 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011220.sdf sdf na 'Structure Definition File' bmse011220 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011220 _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. . bmse011220 1 2 Christian Richter C. . bmse011220 1 3 Till Kuehn T. . bmse011220 1 4 Kamal Azzaoui K. . bmse011220 1 5 Marcel Blommers M. J.J. bmse011220 1 6 Rebecca 'Del Conte' R. . bmse011220 1 7 Marco Fragai M. . bmse011220 1 8 Nils Trieloff N. . bmse011220 1 9 Peter Schmieder P. . bmse011220 1 10 Marc Nazare M. . bmse011220 1 11 Edgar Specker E. . bmse011220 1 12 Vladimir Ivanov V. . bmse011220 1 13 Hartmut Oschkinat H. . bmse011220 1 14 Lucia Banci L. . bmse011220 1 15 Harald Schwalbe H. . bmse011220 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011220 _Assembly.ID 1 _Assembly.Name '1-(furan-2-ylmethyl)-4-methylsulfonylpiperazine; oxalic acid' _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 Z2241115980 1 $entity_1 yes native no no bmse011220 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 Z2241115980 C1 C bmse011220 1 2 1 1 1 1 Z2241115980 C2 C bmse011220 1 3 1 1 1 1 Z2241115980 C3 C bmse011220 1 4 1 1 1 1 Z2241115980 C4 C bmse011220 1 5 1 1 1 1 Z2241115980 C5 C bmse011220 1 6 1 1 1 1 Z2241115980 C6 C bmse011220 1 7 1 1 1 1 Z2241115980 C7 C bmse011220 1 8 1 1 1 1 Z2241115980 C8 C bmse011220 1 9 1 1 1 1 Z2241115980 C9 C bmse011220 1 10 1 1 1 1 Z2241115980 C10 C bmse011220 1 11 1 1 1 1 Z2241115980 N11 N bmse011220 1 12 1 1 1 1 Z2241115980 N12 N bmse011220 1 13 1 1 1 1 Z2241115980 O13 O bmse011220 1 14 1 1 1 1 Z2241115980 O14 O bmse011220 1 15 1 1 1 1 Z2241115980 O15 O bmse011220 1 16 1 1 1 1 Z2241115980 S16 S bmse011220 1 17 1 1 1 1 Z2241115980 H17 H bmse011220 1 18 1 1 1 1 Z2241115980 H18 H bmse011220 1 19 1 1 1 1 Z2241115980 H19 H bmse011220 1 20 1 1 1 1 Z2241115980 H20 H bmse011220 1 21 1 1 1 1 Z2241115980 H21 H bmse011220 1 22 1 1 1 1 Z2241115980 H22 H bmse011220 1 23 1 1 1 1 Z2241115980 H23 H bmse011220 1 24 1 1 1 1 Z2241115980 H24 H bmse011220 1 25 1 1 1 1 Z2241115980 H25 H bmse011220 1 26 1 1 1 1 Z2241115980 H26 H bmse011220 1 27 1 1 1 1 Z2241115980 H27 H bmse011220 1 28 1 1 1 1 Z2241115980 H28 H bmse011220 1 29 1 1 1 1 Z2241115980 H29 H bmse011220 1 30 1 1 1 1 Z2241115980 H30 H bmse011220 1 31 1 1 1 1 Z2241115980 H31 H bmse011220 1 32 1 1 1 1 Z2241115980 H32 H bmse011220 1 33 1 1 1 1 Z2241115980 C33 C bmse011220 1 34 1 1 1 1 Z2241115980 C34 C bmse011220 1 35 1 1 1 1 Z2241115980 O35 O bmse011220 1 36 1 1 1 1 Z2241115980 O36 O bmse011220 1 37 1 1 1 1 Z2241115980 O37 O bmse011220 1 38 1 1 1 1 Z2241115980 O38 O bmse011220 1 39 1 1 1 1 Z2241115980 H39 H bmse011220 1 40 1 1 1 1 Z2241115980 H40 H bmse011220 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011220 _Entity.ID 1 _Entity.Name '1-(furan-2-ylmethyl)-4-methylsulfonylpiperazine; oxalic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z2241115980 _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 334.3455199999998 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 Z2241115980 $chem_comp_1 bmse011220 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 bmse011220 _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 bmse011220 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 bmse011220 _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' bmse011220 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 bmse011220 _Chem_comp.ID Z2241115980 _Chem_comp.Provenance iNEXT _Chem_comp.Name '1-(furan-2-ylmethyl)-4-methylsulfonylpiperazine; oxalic acid' _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 22 _Chem_comp.InChI_code InChI=1S/C10H16N2O3S.C2H2O4/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6) _Chem_comp.Synonyms P3_D04 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C12H18N2O7S _Chem_comp.Formula_weight 334.3455199999998 _Chem_comp.Formula_mono_iso_wt_nat 334.08347192599996 _Chem_comp.Formula_mono_iso_wt_13C 346.123729982 _Chem_comp.Formula_mono_iso_wt_15N 336.07754171199997 _Chem_comp.Formula_mono_iso_wt_13C_15N 348.11779976800005 _Chem_comp.Image_file_name bmse011220.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011220.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(O)C(=O)O.O=S(=O)(N1CCN(CC=2OC=CC2)CC1)C SMILES Bruker_TopSpin_FBS na bmse011220 Z2241115980 CS(=O)(=O)N1CCN(Cc2ccco2)CC1.O=C(O)C(=O)O SMILES_CANONICAL RDKit 2017.09.3 bmse011220 Z2241115980 CS(=O)(=O)N1CCN(Cc2ccco2)CC1.O=C(O)C(=O)O SMILES_ISOMERIC RDKit 2017.09.3 bmse011220 Z2241115980 CS(=O)(=O)N1CCN(Cc2ccco2)CC1.O=C(O)C(=O)O SMILES RDKit 2017.09.3 bmse011220 Z2241115980 CS(=O)(=O)N1CCN(CC1)Cc1ccco1.OC(=O)C(=O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse011220 Z2241115980 CS(=O)(=O)N1CCN(CC1)Cc1ccco1.OC(=O)C(=O)O SMILES OpenBabel 2.3.2 bmse011220 Z2241115980 InChI=1S/C10H16N2O3S.C2H2O4/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6) InChI OpenBabel 2.3.2 bmse011220 Z2241115980 RIIQVSBRDJOQJE-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011220 Z2241115980 InChI=1S/C10H16N2O3S.C2H2O4/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6) InChI ALATIS na bmse011220 Z2241115980 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-(furan-2-ylmethyl)-4-methylsulfonylpiperazine; oxalic acid' 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011220 Z2241115980 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 bmse011220 Z2241115980 C2 C N 0 yes 2 bmse011220 Z2241115980 C3 C N 0 yes 3 bmse011220 Z2241115980 C4 C N 0 no 4 bmse011220 Z2241115980 C5 C N 0 no 5 bmse011220 Z2241115980 C6 C N 0 no 6 bmse011220 Z2241115980 C7 C N 0 no 7 bmse011220 Z2241115980 C8 C N 0 yes 8 bmse011220 Z2241115980 C9 C N 0 no 9 bmse011220 Z2241115980 C10 C N 0 yes 10 bmse011220 Z2241115980 N11 N N 0 no 11 bmse011220 Z2241115980 N12 N N 0 no 12 bmse011220 Z2241115980 O13 O N 0 no 13 bmse011220 Z2241115980 O14 O N 0 no 14 bmse011220 Z2241115980 O15 O N 0 yes 15 bmse011220 Z2241115980 S16 S N 0 no 16 bmse011220 Z2241115980 H17 H N 0 no 17 bmse011220 Z2241115980 H18 H N 0 no 18 bmse011220 Z2241115980 H19 H N 0 no 19 bmse011220 Z2241115980 H20 H N 0 no 20 bmse011220 Z2241115980 H21 H N 0 no 21 bmse011220 Z2241115980 H22 H N 0 no 22 bmse011220 Z2241115980 H23 H N 0 no 23 bmse011220 Z2241115980 H24 H N 0 no 24 bmse011220 Z2241115980 H25 H N 0 no 25 bmse011220 Z2241115980 H26 H N 0 no 26 bmse011220 Z2241115980 H27 H N 0 no 27 bmse011220 Z2241115980 H28 H N 0 no 28 bmse011220 Z2241115980 H29 H N 0 no 29 bmse011220 Z2241115980 H30 H N 0 no 30 bmse011220 Z2241115980 H31 H N 0 no 31 bmse011220 Z2241115980 H32 H N 0 no 32 bmse011220 Z2241115980 C33 C N 0 no 33 bmse011220 Z2241115980 C34 C N 0 no 34 bmse011220 Z2241115980 O35 O N 0 no 35 bmse011220 Z2241115980 O36 O N 0 no 36 bmse011220 Z2241115980 O37 O N 0 no 37 bmse011220 Z2241115980 O38 O N 0 no 38 bmse011220 Z2241115980 H39 H N 0 no 39 bmse011220 Z2241115980 H40 H N 0 no 40 bmse011220 Z2241115980 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C20 C1 bmse011220 Z2241115980 author C17 C2 bmse011220 Z2241115980 author C14 C3 bmse011220 Z2241115980 author C18 C4 bmse011220 Z2241115980 author C19 C5 bmse011220 Z2241115980 author C7 C6 bmse011220 Z2241115980 author C6 C7 bmse011220 Z2241115980 author C15 C8 bmse011220 Z2241115980 author C16 C9 bmse011220 Z2241115980 author C10 C10 bmse011220 Z2241115980 author N5 N11 bmse011220 Z2241115980 author N2 N12 bmse011220 Z2241115980 author O8 O13 bmse011220 Z2241115980 author O9 O14 bmse011220 Z2241115980 author O11 O15 bmse011220 Z2241115980 author S1 S16 bmse011220 Z2241115980 author H37 H17 bmse011220 Z2241115980 author H36 H18 bmse011220 Z2241115980 author H38 H19 bmse011220 Z2241115980 author H31 H20 bmse011220 Z2241115980 author H27 H21 bmse011220 Z2241115980 author H32 H22 bmse011220 Z2241115980 author H33 H23 bmse011220 Z2241115980 author H34 H24 bmse011220 Z2241115980 author H35 H25 bmse011220 Z2241115980 author H25 H26 bmse011220 Z2241115980 author H26 H27 bmse011220 Z2241115980 author H23 H28 bmse011220 Z2241115980 author H24 H29 bmse011220 Z2241115980 author H28 H30 bmse011220 Z2241115980 author H29 H31 bmse011220 Z2241115980 author H30 H32 bmse011220 Z2241115980 author C3 C33 bmse011220 Z2241115980 author C4 C34 bmse011220 Z2241115980 author O12 O35 bmse011220 Z2241115980 author O21 O36 bmse011220 Z2241115980 author O13 O37 bmse011220 Z2241115980 author O22 O38 bmse011220 Z2241115980 author H39 H39 bmse011220 Z2241115980 author H40 H40 bmse011220 Z2241115980 ALATIS C1 C1 bmse011220 Z2241115980 ALATIS C2 C2 bmse011220 Z2241115980 ALATIS C3 C3 bmse011220 Z2241115980 ALATIS C4 C4 bmse011220 Z2241115980 ALATIS C5 C5 bmse011220 Z2241115980 ALATIS C6 C6 bmse011220 Z2241115980 ALATIS C7 C7 bmse011220 Z2241115980 ALATIS C8 C8 bmse011220 Z2241115980 ALATIS C9 C9 bmse011220 Z2241115980 ALATIS C10 C10 bmse011220 Z2241115980 ALATIS N11 N11 bmse011220 Z2241115980 ALATIS N12 N12 bmse011220 Z2241115980 ALATIS O13 O13 bmse011220 Z2241115980 ALATIS O14 O14 bmse011220 Z2241115980 ALATIS O15 O15 bmse011220 Z2241115980 ALATIS S16 S16 bmse011220 Z2241115980 ALATIS H17 H17 bmse011220 Z2241115980 ALATIS H18 H18 bmse011220 Z2241115980 ALATIS H19 H19 bmse011220 Z2241115980 ALATIS H20 H20 bmse011220 Z2241115980 ALATIS H21 H21 bmse011220 Z2241115980 ALATIS H22 H22 bmse011220 Z2241115980 ALATIS H23 H23 bmse011220 Z2241115980 ALATIS H24 H24 bmse011220 Z2241115980 ALATIS H25 H25 bmse011220 Z2241115980 ALATIS H26 H26 bmse011220 Z2241115980 ALATIS H27 H27 bmse011220 Z2241115980 ALATIS H28 H28 bmse011220 Z2241115980 ALATIS H29 H29 bmse011220 Z2241115980 ALATIS H30 H30 bmse011220 Z2241115980 ALATIS H31 H31 bmse011220 Z2241115980 ALATIS H32 H32 bmse011220 Z2241115980 ALATIS C33 C33 bmse011220 Z2241115980 ALATIS C34 C34 bmse011220 Z2241115980 ALATIS O35 O35 bmse011220 Z2241115980 ALATIS O36 O36 bmse011220 Z2241115980 ALATIS O37 O37 bmse011220 Z2241115980 ALATIS O38 O38 bmse011220 Z2241115980 ALATIS H39 H39 bmse011220 Z2241115980 ALATIS H40 H40 bmse011220 Z2241115980 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 bmse011220 Z2241115980 2 covalent AROM C3 C10 yes N 2 bmse011220 Z2241115980 3 covalent AROM C8 C2 yes N 3 bmse011220 Z2241115980 4 covalent AROM C8 O15 yes N 4 bmse011220 Z2241115980 5 covalent AROM O15 C10 yes N 5 bmse011220 Z2241115980 6 covalent DOUB O13 S16 no N 6 bmse011220 Z2241115980 7 covalent DOUB O14 S16 no N 7 bmse011220 Z2241115980 8 carbonyl DOUB O35 C33 no N 8 bmse011220 Z2241115980 9 carbonyl DOUB O37 C34 no N 9 bmse011220 Z2241115980 10 covalent SING C1 S16 no N 10 bmse011220 Z2241115980 11 covalent SING C1 H17 no N 11 bmse011220 Z2241115980 12 covalent SING C1 H18 no N 12 bmse011220 Z2241115980 13 covalent SING C1 H19 no N 13 bmse011220 Z2241115980 14 covalent SING C2 H20 no N 14 bmse011220 Z2241115980 15 covalent SING C3 H21 no N 15 bmse011220 Z2241115980 16 covalent SING C4 C6 no N 16 bmse011220 Z2241115980 17 covalent SING C4 H22 no N 17 bmse011220 Z2241115980 18 covalent SING C4 H23 no N 18 bmse011220 Z2241115980 19 covalent SING C5 C7 no N 19 bmse011220 Z2241115980 20 covalent SING C5 H24 no N 20 bmse011220 Z2241115980 21 covalent SING C5 H25 no N 21 bmse011220 Z2241115980 22 covalent SING C6 N12 no N 22 bmse011220 Z2241115980 23 covalent SING C6 H26 no N 23 bmse011220 Z2241115980 24 covalent SING C6 H27 no N 24 bmse011220 Z2241115980 25 covalent SING C7 N12 no N 25 bmse011220 Z2241115980 26 covalent SING C7 H28 no N 26 bmse011220 Z2241115980 27 covalent SING C7 H29 no N 27 bmse011220 Z2241115980 28 covalent SING C8 H30 no N 28 bmse011220 Z2241115980 29 covalent SING C9 N11 no N 29 bmse011220 Z2241115980 30 covalent SING C9 H31 no N 30 bmse011220 Z2241115980 31 covalent SING C9 H32 no N 31 bmse011220 Z2241115980 32 covalent SING C10 C9 no N 32 bmse011220 Z2241115980 33 covalent SING N11 C4 no N 33 bmse011220 Z2241115980 34 covalent SING N11 C5 no N 34 bmse011220 Z2241115980 35 covalent SING N12 S16 no N 35 bmse011220 Z2241115980 36 covalent SING C34 C33 no N 36 bmse011220 Z2241115980 37 ester SING O36 C33 no N 37 bmse011220 Z2241115980 38 covalent SING O36 H39 no N 38 bmse011220 Z2241115980 39 ester SING O38 C34 no N 39 bmse011220 Z2241115980 40 covalent SING O38 H40 no N 40 bmse011220 Z2241115980 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011220 _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 Z2241115980 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011220 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011220 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011220 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011220 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011220 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011220 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011220 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 bmse011220 _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 bmse011220 1 pressure 1 . atm bmse011220 1 temperature 298 0.1 K bmse011220 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011220 _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/ bmse011220 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011220 1 'peak picking' bmse011220 1 processing bmse011220 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 bmse011220 _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 bmse011220 _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 bmse011220 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/ bmse011220 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011220 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011220 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011220 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011220 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 bmse011220 _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 bmse011220 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 bmse011220 _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 bmse011220 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 bmse011220 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011220 1 2 bmse011220 1 3 bmse011220 1 4 bmse011220 1 5 bmse011220 1 6 bmse011220 1 7 bmse011220 1 8 bmse011220 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.6500 SUP bmse011220 1 2 1 3.2290 6,7,20_m bmse011220 1 3 1 3.7157 6,7,16_m bmse011220 1 4 1 7.4618 15_s_Q2 bmse011220 1 5 1 2.7050 Imp2 bmse011220 1 6 1 2.9254 18,19_m bmse011220 1 7 1 2.6028 DMSO bmse011220 1 8 1 6.3909 14,17_m_Q1 bmse011220 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 bmse011220 1 2 2 1 91.8398 bmse011220 1 3 3 1 91.3710 bmse011220 1 4 4 1 0.0000 bmse011220 1 5 5 1 4.8417 bmse011220 1 6 6 1 0.0000 bmse011220 1 7 7 1 1.9532 bmse011220 1 8 8 1 79.9745 bmse011220 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011220 1 2 bmse011220 1 3 bmse011220 1 4 bmse011220 1 5 bmse011220 1 6 bmse011220 1 7 bmse011220 1 8 bmse011220 1 9 bmse011220 1 10 bmse011220 1 11 bmse011220 1 12 bmse011220 1 13 bmse011220 1 14 bmse011220 1 15 bmse011220 1 16 bmse011220 1 17 bmse011220 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.6500 bmse011220 1 2 1 3.3056 bmse011220 1 3 1 3.1525 bmse011220 1 4 1 3.7919 bmse011220 1 5 1 3.6396 bmse011220 1 6 1 7.4618 bmse011220 1 7 1 2.7131 bmse011220 1 8 1 2.7050 bmse011220 1 9 1 2.6970 bmse011220 1 10 1 2.9254 bmse011220 1 11 1 2.5963 bmse011220 1 12 1 2.6001 bmse011220 1 13 1 2.6029 bmse011220 1 14 1 2.6056 bmse011220 1 15 1 2.6093 bmse011220 1 16 1 6.4575 bmse011220 1 17 1 6.3243 bmse011220 1 stop_ save_