data_bmse000935 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000935 _Entry.Title ADP _Entry.Version_type update _Entry.Submission_date 2012-03-27 _Entry.Accession_date 2012-03-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-03-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000935 _Entry.BMRB_internal_directory_name ADP 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 Francisca Jofre F. ? bmse000935 2 Mark Anderson M. E. bmse000935 3 John Markley J. L. bmse000935 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000935 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000935 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 . . 2012-03-27 2012-03-27 original BMRB 'Original spectra from BMRB' bmse000935 2 . . 2012-09-13 2012-03-27 update BMRB 'Added PubChem SID 144080936 to database loop' bmse000935 3 . . 2012-10-17 2012-03-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000935 4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000935 5 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000935 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000935 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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 D. Wheeler D. L. bmse000935 1 2 T. Barrett T. ? bmse000935 1 3 D. Benson D. A. bmse000935 1 4 S. Bryant S. H. bmse000935 1 5 K. Canese K. ? bmse000935 1 6 V. Chetvenin V. ? bmse000935 1 7 D. Church D. M. bmse000935 1 8 M. DiCuccio M. ? bmse000935 1 9 R. Edgar R. ? bmse000935 1 10 S. Federhen S. ? bmse000935 1 11 L. Geer L. Y. bmse000935 1 12 W. Helmberg W. ? bmse000935 1 13 Y. Kapustin Y. ? bmse000935 1 14 D. Kenton D. L. bmse000935 1 15 O. Khovayko O. ? bmse000935 1 16 D. Lipman D. J. bmse000935 1 17 T. Madden T. L. bmse000935 1 18 D. Maglott D. R. bmse000935 1 19 J. Ostell J. ? bmse000935 1 20 K. Pruitt K. D. bmse000935 1 21 G. Schuler G. D. bmse000935 1 22 L. Schriml L. M. bmse000935 1 23 E. Sequeira E. ? bmse000935 1 24 S. Sherry S. T. bmse000935 1 25 K. Sirotkin K. ? bmse000935 1 26 A. Souvorov A. ? bmse000935 1 27 G. Starchenko G. ? bmse000935 1 28 T. Suzek T. O. bmse000935 1 29 R. Tatusov R. ? bmse000935 1 30 T. Tatusova T. A. bmse000935 1 31 L. Bagner L. ? bmse000935 1 32 E. Yaschenko E. ? bmse000935 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000935 _Assembly.ID 1 _Assembly.Name ADP _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' 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 ADP 1 $ADP yes native no no bmse000935 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ADP _Entity.Sf_category entity _Entity.Sf_framecode ADP _Entity.Entry_ID bmse000935 _Entity.ID 1 _Entity.Name ADP _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000935 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 bmse000935 _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.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ADP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000935 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 bmse000935 _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 $ADP 'chemical synthesis' bmse000935 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 bmse000935 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name ADP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O10 P2' _Chem_comp.Formula_weight 427.2011220000 _Chem_comp.Formula_mono_iso_wt_nat 427.029414749 _Chem_comp.Formula_mono_iso_wt_13C 437.062963127 _Chem_comp.Formula_mono_iso_wt_15N 432.014589215 _Chem_comp.Formula_mono_iso_wt_13C_15N 442.0481375925 _Chem_comp.Image_file_name bmse000935.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000935.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Adenosindiphosphorsaeure synonym bmse000935 1 ADP synonym bmse000935 1 "Adenosine 5'-pyrophosphate" synonym bmse000935 1 Adenosine-5'-diphosphat synonym bmse000935 1 'Adenosine diphosphate' synonym bmse000935 1 "Adenosine 5'-diphosphoric acid" synonym bmse000935 1 Adenosine-5'-diphosphate synonym bmse000935 1 'Adenosine diphosphoric acid' synonym bmse000935 1 'ADP (nucleotide)' synonym bmse000935 1 Ado-5'-P-P synonym bmse000935 1 "Adenosine 5'-(trihydrogen diphosphate)" synonym bmse000935 1 "Adenosine 5'-diphosphate" synonym bmse000935 1 'Adenosine pyrophosphate' synonym bmse000935 1 "Adenosine 5'-pyrophosphoric acid" synonym bmse000935 1 "5'-Adenylphosphoric acid" synonym bmse000935 1 5'-Adp synonym bmse000935 1 "ADENOSINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)" synonym bmse000935 1 stop_ 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 ; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000935 1 InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000935 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000935 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000935 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000935 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000935 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000935 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O bmse000935 1 canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O bmse000935 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C2 C 2.0000 -1.0551 1 bmse000935 1 C3 C 5.2619 -1.5551 2 bmse000935 1 C1 C 6.7523 2.0939 3 bmse000935 1 C5 C 3.7321 -2.0551 4 bmse000935 1 C8 C 2.8660 -2.5551 5 bmse000935 1 C9 C 3.7321 -1.0551 6 bmse000935 1 C4 C 5.9423 1.5075 7 bmse000935 1 C6 C 4.9917 1.8182 8 bmse000935 1 C7 C 4.4025 1.0102 9 bmse000935 1 C10 C 4.9889 0.2002 10 bmse000935 1 N11 N 2.8660 -3.5551 11 bmse000935 1 N12 N 2.0000 -2.0551 12 bmse000935 1 N13 N 2.8660 -0.5551 13 bmse000935 1 N14 N 4.6783 -2.3598 14 bmse000935 1 N15 N 4.6783 -0.7504 15 bmse000935 1 O16 O 4.6844 2.7698 16 bmse000935 1 O17 O 3.4025 1.0119 17 bmse000935 1 O18 O 11.1109 2.0417 18 bmse000935 1 O19 O 10.6063 3.3629 19 bmse000935 1 O21 O 9.0615 1.4619 20 bmse000935 1 O20 O 9.7897 1.5372 21 bmse000935 1 O22 O 7.8888 3.0820 22 bmse000935 1 O24 O 5.9405 0.5075 23 bmse000935 1 O23 O 7.6651 1.6856 24 bmse000935 1 O25 O 9.2852 2.8584 25 bmse000935 1 P26 P 10.1980 2.4500 26 bmse000935 1 P27 P 8.4752 2.2720 27 bmse000935 1 H30 H 1.4631 -0.7451 28 bmse000935 1 H31 H 5.8819 -1.5551 29 bmse000935 1 H28 H 7.0999 2.6073 30 bmse000935 1 H29 H 6.3070 2.5254 31 bmse000935 1 H32 H 6.4942 1.2251 32 bmse000935 1 H33 H 5.4309 2.2558 33 bmse000935 1 H34 H 4.1220 1.5631 34 bmse000935 1 H35 H 5.4266 -0.2390 35 bmse000935 1 H36 H 2.3291 -3.8651 36 bmse000935 1 H37 H 3.4030 -3.8651 37 bmse000935 1 H38 H 5.1000 3.2298 38 bmse000935 1 H39 H 3.0935 1.5494 39 bmse000935 1 H40 H 11.6131 2.4053 40 bmse000935 1 H41 H 10.2428 3.8651 41 bmse000935 1 H42 H 8.8084 0.8960 42 bmse000935 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C2 C1 BMRB bmse000935 1 C3 C2 BMRB bmse000935 1 C1 C3 BMRB bmse000935 1 C5 C4 BMRB bmse000935 1 C8 C5 BMRB bmse000935 1 C9 C6 BMRB bmse000935 1 C4 C7 BMRB bmse000935 1 C6 C8 BMRB bmse000935 1 C7 C9 BMRB bmse000935 1 C10 C10 BMRB bmse000935 1 N11 N11 BMRB bmse000935 1 N12 N12 BMRB bmse000935 1 N13 N13 BMRB bmse000935 1 N14 N14 BMRB bmse000935 1 N15 N15 BMRB bmse000935 1 O16 O16 BMRB bmse000935 1 O17 O17 BMRB bmse000935 1 O18 O18 BMRB bmse000935 1 O19 O19 BMRB bmse000935 1 O21 O20 BMRB bmse000935 1 O20 O21 BMRB bmse000935 1 O22 O22 BMRB bmse000935 1 O24 O23 BMRB bmse000935 1 O23 O24 BMRB bmse000935 1 O25 O25 BMRB bmse000935 1 P26 P26 BMRB bmse000935 1 P27 P27 BMRB bmse000935 1 H30 H28 BMRB bmse000935 1 H31 H29 BMRB bmse000935 1 H28 H30 BMRB bmse000935 1 H29 H31 BMRB bmse000935 1 H32 H32 BMRB bmse000935 1 H33 H33 BMRB bmse000935 1 H34 H34 BMRB bmse000935 1 H35 H35 BMRB bmse000935 1 H36 H36 BMRB bmse000935 1 H37 H37 BMRB bmse000935 1 H38 H38 BMRB bmse000935 1 H39 H39 BMRB bmse000935 1 H40 H40 BMRB bmse000935 1 H41 H41 BMRB bmse000935 1 H42 H42 BMRB bmse000935 1 C2 C2 ALATIS bmse000935 1 C3 C3 ALATIS bmse000935 1 C1 C1 ALATIS bmse000935 1 C5 C5 ALATIS bmse000935 1 C8 C8 ALATIS bmse000935 1 C9 C9 ALATIS bmse000935 1 C4 C4 ALATIS bmse000935 1 C6 C6 ALATIS bmse000935 1 C7 C7 ALATIS bmse000935 1 C10 C10 ALATIS bmse000935 1 N11 N11 ALATIS bmse000935 1 N12 N12 ALATIS bmse000935 1 N13 N13 ALATIS bmse000935 1 N14 N14 ALATIS bmse000935 1 N15 N15 ALATIS bmse000935 1 O16 O16 ALATIS bmse000935 1 O17 O17 ALATIS bmse000935 1 O18 O18 ALATIS bmse000935 1 O19 O19 ALATIS bmse000935 1 O21 O21 ALATIS bmse000935 1 O20 O20 ALATIS bmse000935 1 O22 O22 ALATIS bmse000935 1 O24 O24 ALATIS bmse000935 1 O23 O23 ALATIS bmse000935 1 O25 O25 ALATIS bmse000935 1 P26 P26 ALATIS bmse000935 1 P27 P27 ALATIS bmse000935 1 H30 H30 ALATIS bmse000935 1 H31 H31 ALATIS bmse000935 1 H28 H28 ALATIS bmse000935 1 H29 H29 ALATIS bmse000935 1 H32 H32 ALATIS bmse000935 1 H33 H33 ALATIS bmse000935 1 H34 H34 ALATIS bmse000935 1 H35 H35 ALATIS bmse000935 1 H36 H36 ALATIS bmse000935 1 H37 H37 ALATIS bmse000935 1 H38 H38 ALATIS bmse000935 1 H39 H39 ALATIS bmse000935 1 H40 H40 ALATIS bmse000935 1 H41 H41 ALATIS bmse000935 1 H42 H42 ALATIS bmse000935 1 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C2 N12 bmse000935 1 2 covalent SING C2 N13 bmse000935 1 3 covalent SING C2 H30 bmse000935 1 4 covalent DOUB C3 N14 bmse000935 1 5 covalent SING C3 N15 bmse000935 1 6 covalent SING C3 H31 bmse000935 1 7 covalent SING C4 C1 bmse000935 1 8 covalent SING C1 O23 bmse000935 1 9 covalent SING C1 H28 bmse000935 1 10 covalent SING C1 H29 bmse000935 1 11 covalent DOUB C5 C8 bmse000935 1 12 covalent SING C5 C9 bmse000935 1 13 covalent SING C5 N14 bmse000935 1 14 covalent SING C8 N11 bmse000935 1 15 covalent SING C8 N12 bmse000935 1 16 covalent DOUB C9 N13 bmse000935 1 17 covalent SING C9 N15 bmse000935 1 18 covalent SING C4 C6 bmse000935 1 19 covalent SING C4 O24 bmse000935 1 20 covalent SING C4 H32 bmse000935 1 21 covalent SING C6 C7 bmse000935 1 22 covalent SING C6 O16 bmse000935 1 23 covalent SING C6 H33 bmse000935 1 24 covalent SING C7 C10 bmse000935 1 25 covalent SING C7 O17 bmse000935 1 26 covalent SING C7 H34 bmse000935 1 27 covalent SING C10 N15 bmse000935 1 28 covalent SING C10 O24 bmse000935 1 29 covalent SING C10 H35 bmse000935 1 30 covalent SING N11 H36 bmse000935 1 31 covalent SING N11 H37 bmse000935 1 32 covalent SING O16 H38 bmse000935 1 33 covalent SING O17 H39 bmse000935 1 34 covalent SING O18 P26 bmse000935 1 35 covalent SING O18 H40 bmse000935 1 36 covalent SING O19 P26 bmse000935 1 37 covalent SING O19 H41 bmse000935 1 38 covalent SING O21 P27 bmse000935 1 39 covalent SING O21 H42 bmse000935 1 40 covalent DOUB O20 P26 bmse000935 1 41 covalent DOUB O22 P27 bmse000935 1 42 covalent SING O23 P27 bmse000935 1 43 covalent SING O25 P26 bmse000935 1 44 covalent SING O25 P27 bmse000935 1 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_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 144080936 sid ADP 'matching entry' bmse000935 1 no PubChem 148877 sid ADP 'matching entry' bmse000935 1 no PubChem 6022 cid ADP 'matching entry' bmse000935 1 no PubChem 3310 sid ADP 'matching entry' bmse000935 1 no KEGG C00008 'compound ID' ADP 'matching entry' bmse000935 1 no 'CAS Registry' 58-64-0 'registry number' ADP 'matching entry' bmse000935 1 no 'CAS Registry' 84412-16-8 'registry number' ADP 'matching entry' bmse000935 1 no CHEBI 16761 ? ADP 'matching entry' bmse000935 1 no 'Beilstein Handbook Reference' 4-26-00-03629 ? ADP 'matching entry' bmse000935 1 no EINECS 200-392-5 ? ADP 'matching entry' bmse000935 1 no PDB ADP 'Chemical Component' ADP 'matching entry' bmse000935 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000935 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000935 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ADP 'natural abundance' 1 $ADP Solute 100 mM sigma 'Adenosine 5?-diphosphate sodium salt' bmse000935 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000935 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000935 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000935 1 5 DSS ? ? ? Reference 1 % ? ? bmse000935 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 bmse000935 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000935 1 temperature 298 K bmse000935 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000935 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000935 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000935 1 Processing bmse000935 1 'Data analysis' bmse000935 1 'Peak picking' bmse000935 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000935 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000935 _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 $Bruker_DMX_600 bmse000935 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000935 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000935 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000935 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000935 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000935 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000935 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000935 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000935 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000935 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000935 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000935 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000935 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000935 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000935 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000935 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000935 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000935 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000935 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000935 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000935 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000935 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000935 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000935 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000935 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000935 1 9 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000935 1 9 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000935 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000935 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000935 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000935 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000935 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 9615.38461538462 bmse000935 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_1 bmse000935 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000935 1 2 bmse000935 1 3 bmse000935 1 4 bmse000935 1 5 bmse000935 1 6 bmse000935 1 7 bmse000935 1 8 bmse000935 1 9 bmse000935 1 10 bmse000935 1 11 bmse000935 1 12 bmse000935 1 13 bmse000935 1 14 bmse000935 1 15 bmse000935 1 16 bmse000935 1 17 bmse000935 1 18 bmse000935 1 19 bmse000935 1 20 bmse000935 1 21 bmse000935 1 22 bmse000935 1 23 bmse000935 1 24 bmse000935 1 25 bmse000935 1 26 bmse000935 1 27 bmse000935 1 28 bmse000935 1 29 bmse000935 1 30 bmse000935 1 31 bmse000935 1 32 bmse000935 1 33 bmse000935 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 8.66 Height bmse000935 1 2 9.21 Height bmse000935 1 3 14.78 Height bmse000935 1 4 12.98 Height bmse000935 1 5 9.02 Height bmse000935 1 6 8.82 Height bmse000935 1 7 1.14 Height bmse000935 1 8 2.09 Height bmse000935 1 9 1.27 Height bmse000935 1 10 2.04 Height bmse000935 1 11 4.03 Height bmse000935 1 12 2.37 Height bmse000935 1 13 3.56 Height bmse000935 1 14 6.14 Height bmse000935 1 15 3.41 Height bmse000935 1 16 2.48 Height bmse000935 1 17 3.27 Height bmse000935 1 18 2.60 Height bmse000935 1 19 4.74 Height bmse000935 1 20 4.85 Height bmse000935 1 21 3.60 Height bmse000935 1 22 1.37 Height bmse000935 1 23 1.46 Height bmse000935 1 24 3.05 Height bmse000935 1 25 3.22 Height bmse000935 1 26 3.47 Height bmse000935 1 27 4.23 Height bmse000935 1 28 1.62 Height bmse000935 1 29 1.74 Height bmse000935 1 30 2.50 Height bmse000935 1 31 4.84 Height bmse000935 1 32 4.09 Height bmse000935 1 33 2.20 Height bmse000935 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 8.5422 bmse000935 1 2 1 8.4672 bmse000935 1 3 1 8.0921 bmse000935 1 4 1 8.0902 bmse000935 1 5 1 6.0893 bmse000935 1 6 1 6.0811 bmse000935 1 7 1 4.7920 bmse000935 1 8 1 4.7830 bmse000935 1 9 1 4.7741 bmse000935 1 10 1 4.7455 bmse000935 1 11 1 4.7372 bmse000935 1 12 1 4.7288 bmse000935 1 13 1 4.6318 bmse000935 1 14 1 4.6239 bmse000935 1 15 1 4.6158 bmse000935 1 16 1 4.5316 bmse000935 1 17 1 4.5249 bmse000935 1 18 1 4.5170 bmse000935 1 19 1 4.4031 bmse000935 1 20 1 4.3991 bmse000935 1 21 1 4.3900 bmse000935 1 22 1 4.2964 bmse000935 1 23 1 4.2905 bmse000935 1 24 1 4.2815 bmse000935 1 25 1 4.2766 bmse000935 1 26 1 4.2713 bmse000935 1 27 1 4.2516 bmse000935 1 28 1 4.2378 bmse000935 1 29 1 4.2315 bmse000935 1 30 1 4.0566 bmse000935 1 31 1 4.0498 bmse000935 1 32 1 4.0441 bmse000935 1 33 1 4.0352 bmse000935 1 stop_ save_