data_bmse000995 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000995 _Entry.Title adenine _Entry.Version_type update _Entry.Submission_date 2011-12-23 _Entry.Accession_date 2011-12-23 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2011-12-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000995 _Entry.BMRB_internal_directory_name adenine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Entry_ID 1 Dan Bearden D. bmse000995 stop_ loop_ _Entry_src.ID _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000995 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-09-18 2011-12-23 original BMRB 'Original spectra from Birmingham' bmse000995 2 2012-10-17 2011-12-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000995 3 2013-03-06 2011-12-23 update BMRB 'Added PubChem SID 160963314 to database loop' bmse000995 4 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000995 5 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000995 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000995 _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. bmse000995 1 2 T. Barrett T. ? bmse000995 1 3 D. Benson D. A. bmse000995 1 4 S. Bryant S. H. bmse000995 1 5 K. Canese K. ? bmse000995 1 6 V. Chetvenin V. ? bmse000995 1 7 D. Church D. M. bmse000995 1 8 M. DiCuccio M. ? bmse000995 1 9 R. Edgar R. ? bmse000995 1 10 S. Federhen S. ? bmse000995 1 11 L. Geer L. Y. bmse000995 1 12 W. Helmberg W. ? bmse000995 1 13 Y. Kapustin Y. ? bmse000995 1 14 D. Kenton D. L. bmse000995 1 15 O. Khovayko O. ? bmse000995 1 16 D. Lipman D. J. bmse000995 1 17 T. Madden T. L. bmse000995 1 18 D. Maglott D. R. bmse000995 1 19 J. Ostell J. ? bmse000995 1 20 K. Pruitt K. D. bmse000995 1 21 G. Schuler G. D. bmse000995 1 22 L. Schriml L. M. bmse000995 1 23 E. Sequeira E. ? bmse000995 1 24 S. Sherry S. T. bmse000995 1 25 K. Sirotkin K. ? bmse000995 1 26 A. Souvorov A. ? bmse000995 1 27 G. Starchenko G. ? bmse000995 1 28 T. Suzek T. O. bmse000995 1 29 R. Tatusov R. ? bmse000995 1 30 T. Tatusova T. A. bmse000995 1 31 L. Bagner L. ? bmse000995 1 32 E. Yaschenko E. ? bmse000995 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000995 _Assembly.ID 1 _Assembly.Name Adenine _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 adenine 1 $adenine yes native no no bmse000995 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_adenine _Entity.Sf_category entity _Entity.Sf_framecode adenine _Entity.Entry_ID bmse000995 _Entity.ID 1 _Entity.Name adenine _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 bmse000995 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 bmse000995 _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 $adenine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000995 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 bmse000995 _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 $adenine 'chemical synthesis' bmse000995 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 bmse000995 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Adenine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C5 H5 N5' _Chem_comp.Formula_weight 135.1267000000 _Chem_comp.Formula_mono_iso_wt_nat 135.054495186 _Chem_comp.Formula_mono_iso_wt_13C 140.071269376 _Chem_comp.Formula_mono_iso_wt_15N 140.039669652 _Chem_comp.Formula_mono_iso_wt_13C_15N 145.0564438415 _Chem_comp.Image_file_name bmse000995.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000995.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 Adenine synonym bmse000995 1 '1H-Purine, 6-amino' synonym bmse000995 1 6-Amino-9H-purine synonym bmse000995 1 3,6-Dihydro-6-iminopurine synonym bmse000995 1 '9H-Purine, 1,6-dihydro-6-imino-' synonym bmse000995 1 6-Amino-3H-purine synonym bmse000995 1 Leuco-4 synonym bmse000995 1 1H-Purin-6-amine synonym bmse000995 1 'Purine, 6-amino-' synonym bmse000995 1 'Vitamin B4' synonym bmse000995 1 1,6-Dihydro-6-iminopurine synonym bmse000995 1 Adeninimine synonym bmse000995 1 6-Aminopurine synonym bmse000995 1 Adenin synonym bmse000995 1 6-Amino-7H-purine synonym bmse000995 1 ADE synonym bmse000995 1 6-Amino-1H-purine synonym bmse000995 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/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHI na na bmse000995 1 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHI ALATIS 3.003 bmse000995 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 7H-purin-6-amine IUPAC bmse000995 1 7H-purin-6-amine IUPAC_TRADITIONAL bmse000995 1 7H-purin-6-amine IUPAC_CAS bmse000995 1 7H-purin-6-amine IUPAC_OPENEYE bmse000995 1 7H-purin-6-amine IUPAC_SYSTEMATIC bmse000995 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(N1)C(=NC=N2)N bmse000995 1 canonical C1=NC2=C(N1)C(=NC=N2)N bmse000995 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 C1 C 5.2619 -0.6550 1 bmse000995 1 C2 C 2.0000 -1.1550 2 bmse000995 1 C3 C 3.7321 -0.1550 3 bmse000995 1 C4 C 2.8660 0.3450 4 bmse000995 1 C5 C 3.7321 -1.1550 5 bmse000995 1 N6 N 2.8660 1.3450 6 bmse000995 1 N7 N 4.6783 0.1497 7 bmse000995 1 N9 N 4.6783 -1.4597 8 bmse000995 1 N8 N 2.0000 -0.1550 9 bmse000995 1 N10 N 2.8660 -1.6550 10 bmse000995 1 H11 H 5.8819 -0.6550 11 bmse000995 1 H12 H 1.4631 -1.4650 12 bmse000995 1 H13 H 2.3291 1.6550 13 bmse000995 1 H14 H 3.4030 1.6550 14 bmse000995 1 H15 H 4.8709 0.7391 15 bmse000995 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000995 1 C2 C2 BMRB bmse000995 1 C3 C3 BMRB bmse000995 1 C4 C4 BMRB bmse000995 1 C5 C5 BMRB bmse000995 1 N6 N6 BMRB bmse000995 1 N7 N7 BMRB bmse000995 1 N9 N8 BMRB bmse000995 1 N8 N9 BMRB bmse000995 1 N10 N10 BMRB bmse000995 1 H11 H11 BMRB bmse000995 1 H12 H12 BMRB bmse000995 1 H13 H13 BMRB bmse000995 1 H14 H14 BMRB bmse000995 1 H15 H15 BMRB bmse000995 1 C1 C1 ALATIS bmse000995 1 C2 C2 ALATIS bmse000995 1 C3 C3 ALATIS bmse000995 1 C4 C4 ALATIS bmse000995 1 C5 C5 ALATIS bmse000995 1 N6 N6 ALATIS bmse000995 1 N7 N7 ALATIS bmse000995 1 N9 N9 ALATIS bmse000995 1 N8 N8 ALATIS bmse000995 1 N10 N10 ALATIS bmse000995 1 H11 H11 ALATIS bmse000995 1 H12 H12 ALATIS bmse000995 1 H13 H13 ALATIS bmse000995 1 H14 H14 ALATIS bmse000995 1 H15 H15 ALATIS bmse000995 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 SING C1 N7 bmse000995 1 2 covalent DOUB C1 N9 bmse000995 1 3 covalent SING C1 H11 bmse000995 1 4 covalent DOUB C2 N8 bmse000995 1 5 covalent SING C2 N10 bmse000995 1 6 covalent SING C2 H12 bmse000995 1 7 covalent DOUB C3 C4 bmse000995 1 8 covalent SING C3 C5 bmse000995 1 9 covalent SING C3 N7 bmse000995 1 10 covalent SING C4 N6 bmse000995 1 11 covalent SING C4 N8 bmse000995 1 12 covalent SING C5 N9 bmse000995 1 13 covalent DOUB C5 N10 bmse000995 1 14 covalent SING N6 H13 bmse000995 1 15 covalent SING N6 H14 bmse000995 1 16 covalent SING N7 H15 bmse000995 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 160963314 sid Adenine 'matching entry' bmse000995 1 no PubChem 85164907 sid Adenine 'matching entry' bmse000995 1 no PubChem 149245 sid Adenine 'matching entry' bmse000995 1 no PubChem 190 cid Adenine 'matching entry' bmse000995 1 no PubChem 3447 sid Adenine 'matching entry' bmse000995 1 no KEGG C00147 'compound ID' Adenine 'matching entry' bmse000995 1 no 'CAS Registry' 22051-90-7 'registry number' Adenine 'matching entry' bmse000995 1 no 'CAS Registry' 42911-33-1 'registry number' Adenine 'matching entry' bmse000995 1 no 'CAS Registry' 42911-34-2 'registry number' Adenine 'matching entry' bmse000995 1 no 'CAS Registry' 520-75-2 'registry number' Adenine 'matching entry' bmse000995 1 no 'CAS Registry' 73-24-5 'registry number' Adenine 'matching entry' bmse000995 1 no CHEBI 16708 ? Adenine 'matching entry' bmse000995 1 no CCRIS 2556 ? Adenine 'matching entry' bmse000995 1 no NSC 14666 ? Adenine 'matching entry' bmse000995 1 no EINECS 200-796-1 ? Adenine 'matching entry' bmse000995 1 no PDB ADE 'Chemical Component' Adenine 'matching entry' bmse000995 1 no PDB ANE 'Chemical Component' Adenine 'matching entry' bmse000995 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 bmse000995 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000995 _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 adenine 'natural abundance' 1 $adenine Solute 20 mM sigma/aldrich adenine bmse000995 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000995 1 3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000995 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000995 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000995 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 bmse000995 _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 11.6 pH bmse000995 1 temperature 298 K bmse000995 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000995 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000995 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000995 1 Processing bmse000995 1 'Data analysis' bmse000995 1 'Peak picking' bmse000995 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000995 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000995 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Diameter 5 loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000995 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000995 _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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000995 1 2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000995 1 3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000995 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000995 1 1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000995 1 1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000995 1 2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000995 1 2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000995 1 2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000995 1 3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000995 1 3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000995 1 3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000995 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 bmse000995 _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 bmse000995 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000995 1 stop_ save_