data_bmst000310 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000310 _Entry.Title ethacrynic_acid _Entry.Version_type update _Entry.Submission_date 2007-01-05 _Entry.Accession_date 2007-01-05 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2007-01-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _Entry.Details ? _Entry.BMRB_internal_directory_name ethacrynic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 William Westler M. ? bmst000310 2 John Markley L. ? bmst000310 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolics 'Madison Metabolomics Consortium' MMC bmst000310 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000310 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000310 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 . . 2007-01-05 2007-01-05 original BMRB 'Original theoretical calculations from NMRFAM' bmst000310 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000310 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000310 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000310 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000310 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000310 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Format _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 . . ethacrynic_acid_9197_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000310 2 . . ethacrynic_acid_9197.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000310 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000310 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 18940862 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmst000310 1 2 T. Barrett T. ? ? bmst000310 1 3 D. Benson D. A. ? bmst000310 1 4 S. Bryant S. H. ? bmst000310 1 5 K. Canese K. ? ? bmst000310 1 6 V. Chetvenin V. ? ? bmst000310 1 7 D. Church D. M. ? bmst000310 1 8 M. DiCuccio M. ? ? bmst000310 1 9 R. Edgar R. ? ? bmst000310 1 10 S. Federhen S. ? ? bmst000310 1 11 L. Geer L. Y. ? bmst000310 1 12 W. Helmberg W. ? ? bmst000310 1 13 Y. Kapustin Y. ? ? bmst000310 1 14 D. Kenton D. L. ? bmst000310 1 15 O. Khovayko O. ? ? bmst000310 1 16 D. Lipman D. J. ? bmst000310 1 17 T. Madden T. L. ? bmst000310 1 18 D. Maglott D. R. ? bmst000310 1 19 J. Ostell J. ? ? bmst000310 1 20 K. Pruitt K. D. ? bmst000310 1 21 G. Schuler G. D. ? bmst000310 1 22 L. Schriml L. M. ? bmst000310 1 23 E. Sequeira E. ? ? bmst000310 1 24 S. Sherry S. T. ? bmst000310 1 25 K. Sirotkin K. ? ? bmst000310 1 26 A. Souvorov A. ? ? bmst000310 1 27 G. Starchenko G. ? ? bmst000310 1 28 T. Suzek T. O. ? bmst000310 1 29 R. Tatusov R. ? ? bmst000310 1 30 T. Tatusova T. A. ? bmst000310 1 31 L. Bagner L. ? ? bmst000310 1 32 E. Yaschenko E. ? ? bmst000310 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000310 _Assembly.ID 1 _Assembly.Name ASSEMBLY_NAME _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ENT_NAME 1 $ethacrynic_acid yes native no no ? ? ? bmst000310 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ethacrynic_acid _Entity.Sf_category entity _Entity.Sf_framecode ethacrynic_acid _Entity.Entry_ID bmst000310 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'ethacrynic acid' _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 bmst000310 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 bmst000310 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'ethacrynic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/f/h16H ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H12 O4 Cl2' _Chem_comp.Formula_weight 303.1379800000 _Chem_comp.Formula_mono_iso_wt_nat 302.011264294 _Chem_comp.Formula_mono_iso_wt_13C 315.054877185 _Chem_comp.Formula_mono_iso_wt_15N 302.011264294 _Chem_comp.Formula_mono_iso_wt_13C_15N 315.054877185 _Chem_comp.Image_file_name bmst000310.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000310.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Mingit synonym bmst000310 1 'Kyselina ethakrynova [Czech]' synonym bmst000310 1 'Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova [Czech]' synonym bmst000310 1 'Etakrinic acid' synonym bmst000310 1 'Ethacrinique (acide)' synonym bmst000310 1 'Ethacrynic acid [USAN:BAN]' synonym bmst000310 1 Edecrina synonym bmst000310 1 'Acide etacrynique [INN-French]' synonym bmst000310 1 'Acetic acid, (2,3-dichloro-4-(2-methylenebutyryl)phenoxy)-' synonym bmst000310 1 Endecril synonym bmst000310 1 Ethacrynate synonym bmst000310 1 Hidromedin synonym bmst000310 1 '(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid' synonym bmst000310 1 '(4-(2-Methylenebutyryl)-2,3-dichlorophenoxy)acetic acid' synonym bmst000310 1 'Acidum etacrynicum [INN-Latin]' synonym bmst000310 1 '2,3-Dichloro-4-(2-methylenebutyl)phenoxyacetic acid' synonym bmst000310 1 Edecril synonym bmst000310 1 'Etacrinic acid' synonym bmst000310 1 Hydromedin synonym bmst000310 1 MK-595 synonym bmst000310 1 Taladren synonym bmst000310 1 Edecrin synonym bmst000310 1 'Acetic acid, (2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy)-' synonym bmst000310 1 'Methylenebutyrylphenoxyacetic acid' synonym bmst000310 1 'Acido etacrinico [INN-Spanish]' synonym bmst000310 1 'ETHACRYNIC ACID' synonym bmst000310 1 Crinuryl synonym bmst000310 1 Reomax synonym bmst000310 1 '2,3-Dichloro-4-(2-methylenebutyryl)phenoxy acetic acid' synonym bmst000310 1 'Methylenebutyryl phenoxyacetic acid' synonym bmst000310 1 'Etacrynic Acid' synonym bmst000310 1 'Etacrynic acid' synonym bmst000310 1 Uregit synonym bmst000310 1 '(2,3-Dichloro-4-(2-methylenebutyryl)phenoxy)acetic acid' synonym bmst000310 1 Otacril synonym bmst000310 1 'BRN 1915060' synonym bmst000310 1 'Ethacrynic acid' synonym bmst000310 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 '2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid' IUPAC bmst000310 1 '2-[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid' IUPAC_TRADITIONAL bmst000310 1 '2-[2,3-dichloro-4-(2-methylene-1-oxo-butyl)phenoxy]acetic acid' IUPAC_CAS bmst000310 1 '2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid' IUPAC_OPENEYE bmst000310 1 '2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]ethanoic acid' IUPAC_SYSTEMATIC bmst000310 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl bmst000310 1 Canonical CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl bmst000310 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 5.4641 4.3100 -3.263 -1.337 2.331 1 bmst000310 1 C2 C ? ? ? ? 5.4641 2.3100 -4.783 -2.017 -0.777 2 bmst000310 1 C3 C ? ? ? ? 4.5981 0.8100 -0.704 -1.333 -1.067 3 bmst000310 1 C4 C ? ? ? ? 4.5981 -0.1900 0.684 -1.255 -1.090 4 bmst000310 1 C5 C ? ? ? ? 4.5981 3.8100 -3.119 -2.235 1.089 5 bmst000310 1 C6 C ? ? ? ? 4.5981 -2.1900 3.385 -0.352 0.477 6 bmst000310 1 C7 C ? ? ? ? 3.7321 1.3100 -1.487 -0.263 -0.618 7 bmst000310 1 C8 C ? ? ? ? 3.7321 -0.6900 1.323 -0.101 -0.640 8 bmst000310 1 C9 C ? ? ? ? 2.8660 0.8100 -0.843 0.905 -0.173 9 bmst000310 1 C10 C ? ? ? ? 2.8660 -0.1900 0.558 0.984 -0.174 10 bmst000310 1 C11 C ? ? ? ? 4.5981 2.8100 -3.670 -1.589 -0.165 11 bmst000310 1 C12 C ? ? ? ? 4.5981 -3.1900 4.870 -0.404 0.165 12 bmst000310 1 C13 C ? ? ? ? 3.7321 2.3100 -2.992 -0.376 -0.753 13 bmst000310 1 O14 O ? ? ? ? 5.4641 -3.6900 5.557 -0.654 1.308 14 bmst000310 1 O15 O ? ? ? ? 3.7321 -3.6900 5.384 -0.260 -0.914 15 bmst000310 1 O16 O ? ? ? ? 2.8660 2.8100 -3.609 0.465 -1.382 16 bmst000310 1 O17 O ? ? ? ? 3.7321 -1.6900 2.689 -0.022 -0.715 17 bmst000310 1 Cl18 Cl ? ? ? ? 2.0000 1.3100 -1.780 2.249 0.428 18 bmst000310 1 Cl19 Cl ? ? ? ? 2.0000 -0.6900 1.387 2.417 0.372 19 bmst000310 1 H20 H ? ? ? ? 5.7741 3.7731 -2.861 -1.840 3.218 20 bmst000310 1 H21 H ? ? ? ? 6.0010 4.6200 -4.315 -1.099 2.520 21 bmst000310 1 H22 H ? ? ? ? 5.1541 4.8469 -2.724 -0.391 2.210 22 bmst000310 1 H23 H ? ? ? ? 5.4641 1.6900 -5.167 -1.505 -1.653 23 bmst000310 1 H24 H ? ? ? ? 6.0010 2.6200 -5.335 -2.881 -0.417 24 bmst000310 1 H25 H ? ? ? ? 5.1350 1.1200 -1.199 -2.232 -1.424 25 bmst000310 1 H26 H ? ? ? ? 5.1350 -0.5000 1.292 -2.071 -1.465 26 bmst000310 1 H27 H ? ? ? ? 4.3860 4.3926 -2.060 -2.490 0.956 27 bmst000310 1 H28 H ? ? ? ? 3.9875 3.7023 -3.648 -3.180 1.259 28 bmst000310 1 H29 H ? ? ? ? 5.2087 -2.2977 3.072 -1.333 0.863 29 bmst000310 1 H30 H ? ? ? ? 4.8101 -1.6074 3.212 0.390 1.267 30 bmst000310 1 H31 H ? ? ? ? 5.4641 -4.3100 6.500 -0.685 1.059 31 bmst000310 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 ? bmst000310 1 C2 C2 ? bmst000310 1 C3 C3 ? bmst000310 1 C4 C4 ? bmst000310 1 C5 C5 ? bmst000310 1 C6 C6 ? bmst000310 1 C7 C7 ? bmst000310 1 C8 C8 ? bmst000310 1 C9 C9 ? bmst000310 1 C10 C10 ? bmst000310 1 C11 C11 ? bmst000310 1 C12 C12 ? bmst000310 1 C13 C13 ? bmst000310 1 O14 O14 ? bmst000310 1 O15 O15 ? bmst000310 1 O16 O16 ? bmst000310 1 O17 O17 ? bmst000310 1 Cl18 Cl18 ? bmst000310 1 Cl19 Cl19 ? bmst000310 1 H20 H20 ? bmst000310 1 H21 H21 ? bmst000310 1 H22 H22 ? bmst000310 1 H23 H23 ? bmst000310 1 H24 H24 ? bmst000310 1 H25 H25 ? bmst000310 1 H26 H26 ? bmst000310 1 H27 H27 ? bmst000310 1 H28 H28 ? bmst000310 1 H29 H29 ? bmst000310 1 H30 H30 ? bmst000310 1 H31 H31 ? bmst000310 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C5 ? bmst000310 1 2 covalent SING C1 H20 ? bmst000310 1 3 covalent SING C1 H21 ? bmst000310 1 4 covalent SING C1 H22 ? bmst000310 1 5 covalent DOUB C2 C11 ? bmst000310 1 6 covalent SING C2 H23 ? bmst000310 1 7 covalent SING C2 H24 ? bmst000310 1 8 covalent DOUB C3 C4 ? bmst000310 1 9 covalent SING C3 C7 ? bmst000310 1 10 covalent SING C3 H25 ? bmst000310 1 11 covalent SING C4 C8 ? bmst000310 1 12 covalent SING C4 H26 ? bmst000310 1 13 covalent SING C5 C11 ? bmst000310 1 14 covalent SING C5 H27 ? bmst000310 1 15 covalent SING C5 H28 ? bmst000310 1 16 covalent SING C6 C12 ? bmst000310 1 17 covalent SING C6 O17 ? bmst000310 1 18 covalent SING C6 H29 ? bmst000310 1 19 covalent SING C6 H30 ? bmst000310 1 20 covalent DOUB C7 C9 ? bmst000310 1 21 covalent SING C7 C13 ? bmst000310 1 22 covalent DOUB C8 C10 ? bmst000310 1 23 covalent SING C8 O17 ? bmst000310 1 24 covalent SING C9 C10 ? bmst000310 1 25 covalent SING C9 Cl18 ? bmst000310 1 26 covalent SING C10 Cl19 ? bmst000310 1 27 covalent SING C11 C13 ? bmst000310 1 28 covalent SING C12 O14 ? bmst000310 1 29 covalent DOUB C12 O15 ? bmst000310 1 30 covalent DOUB C13 O16 ? bmst000310 1 31 covalent SING O14 H31 ? bmst000310 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 148872 sid ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no PubChem 3278 cid ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no PubChem 9197 sid ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no KEGG C06983 'compound ID' ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no 'CAS Registry' 58-54-8 'registry number' ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no 'CAS Registry' 6500-81-8 'registry number' ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no NSC 85791 ? ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no EINECS 200-384-1 ? ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no HSDB 2136 ? ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 no CCRIS 4638 ? ? 'ethacrynic acid' ? 'matching entry' ? bmst000310 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmst000310 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000310 _Software.ID 1 _Software.Name Gaussian _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Gaussian, Inc.' ? http://www.gaussian.com/home.htm bmst000310 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000310 1 'chemical shift calculation' bmst000310 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 bmst000310 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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 TMS 'methyl protons' ppm 0.00 na direct ? bmst000310 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000310 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000310 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000310 1 stop_ save_ save_chem_shifts_calc_type _Chem_shifts_calc_type.Sf_category chem_shifts_calc_type _Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type _Chem_shifts_calc_type.Entry_ID bmst000310 _Chem_shifts_calc_type.ID 1 _Chem_shifts_calc_type.Calculation_level 'Density Functional Theory' _Chem_shifts_calc_type.Quantum_mechanical_method GIAO _Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP _Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g** _Chem_shifts_calc_type.Chem_shift_nucleus ? _Chem_shifts_calc_type.Chem_shift_reference_ID 1 _Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shifts_calc_software.Software_ID _Chem_shifts_calc_software.Software_label _Chem_shifts_calc_software.Entry_ID _Chem_shifts_calc_software.Chem_shifts_calc_type_ID 1 $software_1 bmst000310 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# save_theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts _Theoretical_chem_shift_list.Entry_ID bmst000310 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type _Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1 _Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1 _Theoretical_chem_shift_list.Fermi_contact_spin_density_units ? _Theoretical_chem_shift_list.Chem_shift_1H_err ? _Theoretical_chem_shift_list.Chem_shift_2H_err ? _Theoretical_chem_shift_list.Chem_shift_13C_err ? _Theoretical_chem_shift_list.Chem_shift_15N_err ? _Theoretical_chem_shift_list.Chem_shift_19F_err ? _Theoretical_chem_shift_list.Chem_shift_31P_err ? _Theoretical_chem_shift_list.Details ? _Theoretical_chem_shift_list.Text_data_format ? _Theoretical_chem_shift_list.Text_data ? loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Entity_assembly_ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 1 1 1 1 C1 C ? 12.007 ? ethacrynic_acid ? ? bmst000310 1 2 1 1 1 1 C2 C ? 133.257 ? ethacrynic_acid ? ? bmst000310 1 3 1 1 1 1 C3 C ? 128.242 ? ethacrynic_acid ? ? bmst000310 1 4 1 1 1 1 C4 C ? 123.608 ? ethacrynic_acid ? ? bmst000310 1 5 1 1 1 1 C5 C ? 27.857 ? ethacrynic_acid ? ? bmst000310 1 6 1 1 1 1 C6 C ? 69.964 ? ethacrynic_acid ? ? bmst000310 1 7 1 1 1 1 C7 C ? 138.946 ? ethacrynic_acid ? ? bmst000310 1 8 1 1 1 1 C8 C ? 160.817 ? ethacrynic_acid ? ? bmst000310 1 9 1 1 1 1 C9 C ? 138.987 ? ethacrynic_acid ? ? bmst000310 1 10 1 1 1 1 C10 C ? 136.966 ? ethacrynic_acid ? ? bmst000310 1 11 1 1 1 1 C11 C ? 151.631 ? ethacrynic_acid ? ? bmst000310 1 12 1 1 1 1 C12 C ? 171.209 ? ethacrynic_acid ? ? bmst000310 1 13 1 1 1 1 C13 C ? 201.953 ? ethacrynic_acid ? ? bmst000310 1 14 1 1 1 1 H20 H ? 1.857 ? ethacrynic_acid ? ? bmst000310 1 15 1 1 1 1 H21 H ? 1.993 ? ethacrynic_acid ? ? bmst000310 1 16 1 1 1 1 H22 H ? 2.006 ? ethacrynic_acid ? ? bmst000310 1 17 1 1 1 1 H23 H ? 8.061 ? ethacrynic_acid ? ? bmst000310 1 18 1 1 1 1 H24 H ? 7.233 ? ethacrynic_acid ? ? bmst000310 1 19 1 1 1 1 H25 H ? 8.276 ? ethacrynic_acid ? ? bmst000310 1 20 1 1 1 1 H26 H ? 8.327 ? ethacrynic_acid ? ? bmst000310 1 21 1 1 1 1 H27 H ? 3.283 ? ethacrynic_acid ? ? bmst000310 1 22 1 1 1 1 H28 H ? 3.274 ? ethacrynic_acid ? ? bmst000310 1 23 1 1 1 1 H29 H ? 5.091 ? ethacrynic_acid ? ? bmst000310 1 24 1 1 1 1 H30 H ? 6.229 ? ethacrynic_acid ? ? bmst000310 1 25 1 1 1 1 H31 H ? 6.501 ? ethacrynic_acid ? ? bmst000310 1 stop_ save_ ##################################### # Conformer family coordinate set # ##################################### save_conformer_family_coord_set_1 _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1 _Conformer_family_coord_set.Entry_ID bmst000310 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.Details ? loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID 1 $software_1 bmst000310 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 1 1 1 1 1 C1 1 1 C1 C -3.263 -1.337 2.331 bmst000310 1 1 2 1 1 1 1 C2 1 1 C2 C -4.783 -2.017 -0.777 bmst000310 1 1 3 1 1 1 1 C3 1 1 C3 C -0.704 -1.333 -1.067 bmst000310 1 1 4 1 1 1 1 C4 1 1 C4 C 0.684 -1.255 -1.090 bmst000310 1 1 5 1 1 1 1 C5 1 1 C5 C -3.119 -2.235 1.089 bmst000310 1 1 6 1 1 1 1 C6 1 1 C6 C 3.385 -0.352 0.477 bmst000310 1 1 7 1 1 1 1 C7 1 1 C7 C -1.487 -0.263 -0.618 bmst000310 1 1 8 1 1 1 1 C8 1 1 C8 C 1.323 -0.101 -0.640 bmst000310 1 1 9 1 1 1 1 C9 1 1 C9 C -0.843 0.905 -0.173 bmst000310 1 1 10 1 1 1 1 C10 1 1 C10 C 0.558 0.984 -0.174 bmst000310 1 1 11 1 1 1 1 C11 1 1 C11 C -3.670 -1.589 -0.165 bmst000310 1 1 12 1 1 1 1 C12 1 1 C12 C 4.870 -0.404 0.165 bmst000310 1 1 13 1 1 1 1 C13 1 1 C13 C -2.992 -0.376 -0.753 bmst000310 1 1 14 1 1 1 1 O14 1 1 O14 O 5.557 -0.654 1.308 bmst000310 1 1 15 1 1 1 1 O15 1 1 O15 O 5.384 -0.260 -0.914 bmst000310 1 1 16 1 1 1 1 O16 1 1 O16 O -3.609 0.465 -1.382 bmst000310 1 1 17 1 1 1 1 O17 1 1 O17 O 2.689 -0.022 -0.715 bmst000310 1 1 18 1 1 1 1 Cl18 1 1 Cl18 Cl -1.780 2.249 0.428 bmst000310 1 1 19 1 1 1 1 Cl19 1 1 Cl19 Cl 1.387 2.417 0.372 bmst000310 1 1 20 1 1 1 1 H20 1 1 H20 H -2.861 -1.840 3.218 bmst000310 1 1 21 1 1 1 1 H21 1 1 H21 H -4.315 -1.099 2.520 bmst000310 1 1 22 1 1 1 1 H22 1 1 H22 H -2.724 -0.391 2.210 bmst000310 1 1 23 1 1 1 1 H23 1 1 H23 H -5.167 -1.505 -1.653 bmst000310 1 1 24 1 1 1 1 H24 1 1 H24 H -5.335 -2.881 -0.417 bmst000310 1 1 25 1 1 1 1 H25 1 1 H25 H -1.199 -2.232 -1.424 bmst000310 1 1 26 1 1 1 1 H26 1 1 H26 H 1.292 -2.071 -1.465 bmst000310 1 1 27 1 1 1 1 H27 1 1 H27 H -2.060 -2.490 0.956 bmst000310 1 1 28 1 1 1 1 H28 1 1 H28 H -3.648 -3.180 1.259 bmst000310 1 1 29 1 1 1 1 H29 1 1 H29 H 3.072 -1.333 0.863 bmst000310 1 1 30 1 1 1 1 H30 1 1 H30 H 3.212 0.390 1.267 bmst000310 1 1 31 1 1 1 1 H31 1 1 H31 H 6.500 -0.685 1.059 bmst000310 1 stop_ save_