data_4169 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4169 _Entry.Title ; Bacterial Iron Transport: 1H NMR Determination of the Three-dimensional Structure of the Gallium Complex of Pyoverdin G4R, the Peptidic Siderophore of Pseudomonas putida G4R ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-07-30 _Entry.Accession_date 1998-07-30 _Entry.Last_release_date 1998-07-30 _Entry.Original_release_date 1998-07-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 R. Atkinson . Andrew . . 4169 2 'Abdel Latif' 'Salah El Din' . M. . . 4169 3 Bruno Kieffer . . . . 4169 4 Jean-Francois Lefevre . . . . 4169 5 Mohamed Abdallah . A. . . 4169 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4169 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 51 4169 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 3 . . 2008-07-11 1998-07-30 update BMRB 'Updating non-standard residue' 4169 2 . . 2008-03-24 . update BMRB . 4169 1 . . 2002-06-11 1998-07-30 original author . 4169 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4164 'complex form of Pyoverdin G4R with Gallium' 4169 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4169 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99060075 _Citation.DOI . _Citation.PubMed_ID 9843403 _Citation.Full_citation . _Citation.Title ; Bacterial Iron Transport: 1H NMR Determination of the Three-dimensional Structure of the Gallium Complex of Pyoverdin G4R, the Peptidic Siderophore of Pseudomonas putida G4R ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 37 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 15965 _Citation.Page_last 15973 _Citation.Year 1998 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 R Atkinson . Andrew . . 4169 1 2 'Abdel Latif' 'Salah El Din' . M . . 4169 1 3 Bruno Kieffer . . . . 4169 1 4 Jean-Francois Lefevre . . . . 4169 1 5 Mohamed Abdallah . A . . 4169 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bacterial iron transport' 4169 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4169 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Salah El Din, A.M., Kyslik, P., Stephan, D. and Abdallah, M.A. Tetrahedron, 53, 12539-12552 (1997). ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 12539 _Citation.Page_last 12552 _Citation.Year 1997 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. 'Salah El Din' A. M. . . 4169 2 2 P. Kyslik P. . . . 4169 2 3 D. Stephan E. . . . 4169 2 4 M. Abdallah M. A. . . 4169 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_G4R _Assembly.Sf_category assembly _Assembly.Sf_framecode system_G4R _Assembly.Entry_ID 4169 _Assembly.ID 1 _Assembly.Name 'pyoverdin G4R' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4169 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 G4R 1 $G4R . . . native . . . . . 4169 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID G4R abbreviation 4169 1 'pyoverdin G4R' system 4169 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'bacterial iron transport' 4169 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G4R _Entity.Sf_category entity _Entity.Sf_framecode G4R _Entity.Entry_ID 4169 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'pyoverdin G4R' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XDXXXGSXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID G4R abbreviation 4169 1 'pyoverdin G4R' common 4169 1 stop_ 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 . SIN . 4169 1 2 1 ASP . 4169 1 3 2 ORN . 4169 1 4 3 BHD . 4169 1 5 4 DAB . 4169 1 6 5 GLY . 4169 1 7 6 SER . 4169 1 8 7 ONH . 4169 1 9 8 CHR . 4169 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SIN 1 1 4169 1 . ASP 2 2 4169 1 . ORN 3 3 4169 1 . BHD 4 4 4169 1 . DAB 5 5 4169 1 . GLY 6 6 4169 1 . SER 7 7 4169 1 . ONH 8 8 4169 1 . CHR 9 9 4169 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 4169 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $G4R . 303 organism . 'Pseudomonas putida' 'Pseudomonas putida' . . Eubacteria . Pseudomonas putida G4R . . . . . . . . . . . . 4169 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 4169 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $G4R . 'recombinant technology' . . . . . . . . . . . . . . . . 4169 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SIN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SIN _Chem_comp.Entry_ID 4169 _Chem_comp.ID SIN _Chem_comp.Provenance PDB _Chem_comp.Name 'SUCCINIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SIN _Chem_comp.PDB_code SIN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SIN _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H6 O4' _Chem_comp.Formula_weight 118.088 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3BIF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C(CC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 4169 SIN C(CC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4169 SIN InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) InChI InChI 1.03 4169 SIN KDYFGRWQOYBRFD-UHFFFAOYSA-N InChIKey InChI 1.03 4169 SIN O=C(O)CCC(=O)O SMILES ACDLabs 12.01 4169 SIN OC(=O)CCC(O)=O SMILES CACTVS 3.370 4169 SIN OC(=O)CCC(O)=O SMILES_CANONICAL CACTVS 3.370 4169 SIN 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 'butanedioic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 4169 SIN 'butanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 4169 SIN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -28.983 . -83.437 . 58.414 . 1.903 -0.044 0.002 1 . 4169 SIN O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -30.100 . -83.363 . 58.885 . 2.038 -1.245 0.001 2 . 4169 SIN O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . -28.833 . -83.518 . 57.206 . 2.984 0.753 -0.002 3 . 4169 SIN C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -27.760 . -83.413 . 59.351 . 0.522 0.559 0.002 4 . 4169 SIN C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -26.685 . -84.391 . 58.850 . -0.522 -0.559 0.000 5 . 4169 SIN C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -25.455 . -84.308 . 59.773 . -1.903 0.044 -0.000 6 . 4169 SIN O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -24.380 . -84.789 . 59.414 . -2.038 1.245 0.001 7 . 4169 SIN O4 O4 O4 O4 . O . . N 0 . . . 1 no yes . . . . -25.550 . -83.764 . 60.861 . -2.984 -0.753 -0.002 8 . 4169 SIN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no yes . . . . -29.682 . -83.510 . 56.780 . 3.848 0.320 -0.006 9 . 4169 SIN H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -27.341 . -82.396 . 59.373 . 0.394 1.174 0.892 10 . 4169 SIN H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -28.074 . -83.708 . 60.363 . 0.396 1.176 -0.888 11 . 4169 SIN H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -27.085 . -85.416 . 58.861 . -0.394 -1.174 -0.890 12 . 4169 SIN H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -26.394 . -84.124 . 57.823 . -0.396 -1.176 0.890 13 . 4169 SIN HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . -24.711 . -83.795 . 61.306 . -3.848 -0.320 -0.002 14 . 4169 SIN 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 4169 SIN 2 . SING C1 O2 no N 2 . 4169 SIN 3 . SING C1 C2 no N 3 . 4169 SIN 4 . SING O2 HO2 no N 4 . 4169 SIN 5 . SING C2 C3 no N 5 . 4169 SIN 6 . SING C2 H21 no N 6 . 4169 SIN 7 . SING C2 H22 no N 7 . 4169 SIN 8 . SING C3 C4 no N 8 . 4169 SIN 9 . SING C3 H31 no N 9 . 4169 SIN 10 . SING C3 H32 no N 10 . 4169 SIN 11 . DOUB C4 O3 no N 11 . 4169 SIN 12 . SING C4 O4 no N 12 . 4169 SIN 13 . SING O4 HO4 no N 13 . 4169 SIN stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 4169 _Chem_comp.ID ORN _Chem_comp.Provenance PDB _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ORN _Chem_comp.PDB_code ORN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ORN _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 4169 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.0 4169 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4169 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 4169 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 4169 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 4169 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 4169 ORN 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 '(2S)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 4169 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 4169 ORN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 4169 ORN CA CA CA CA . C . . S 0 . . . 1 no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 4169 ORN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 4169 ORN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 4169 ORN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 4169 ORN NE NE NE NE . N . . N 0 . . . 1 no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 4169 ORN C C C C . C . . N 0 . . . 1 no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 4169 ORN O O O O . O . . N 0 . . . 1 no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 4169 ORN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 4169 ORN H H H H . H . . N 0 . . . 1 no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 4169 ORN H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 4169 ORN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 59.311 . 198.332 . 48.649 . 0.687 0.108 1.557 12 . 4169 ORN HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 57.361 . 196.971 . 49.235 . -0.300 -0.053 -1.326 13 . 4169 ORN HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 58.896 . 196.139 . 49.719 . -0.269 -1.424 -0.191 14 . 4169 ORN HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 58.519 . 196.859 . 52.052 . -1.745 -0.174 1.360 15 . 4169 ORN HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 56.964 . 197.620 . 51.552 . -1.776 1.197 0.225 16 . 4169 ORN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 56.325 . 195.317 . 50.630 . -2.783 -0.262 -1.509 17 . 4169 ORN HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 57.734 . 194.684 . 51.563 . -2.751 -1.633 -0.374 18 . 4169 ORN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 4169 ORN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 4169 ORN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 4169 ORN 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4169 ORN 2 . SING N H no N 2 . 4169 ORN 3 . SING N H2 no N 3 . 4169 ORN 4 . SING CA CB no N 4 . 4169 ORN 5 . SING CA C no N 5 . 4169 ORN 6 . SING CA HA no N 6 . 4169 ORN 7 . SING CB CG no N 7 . 4169 ORN 8 . SING CB HB2 no N 8 . 4169 ORN 9 . SING CB HB3 no N 9 . 4169 ORN 10 . SING CG CD no N 10 . 4169 ORN 11 . SING CG HG2 no N 11 . 4169 ORN 12 . SING CG HG3 no N 12 . 4169 ORN 13 . SING CD NE no N 13 . 4169 ORN 14 . SING CD HD2 no N 14 . 4169 ORN 15 . SING CD HD3 no N 15 . 4169 ORN 16 . SING NE HE1 no N 16 . 4169 ORN 17 . SING NE HE2 no N 17 . 4169 ORN 18 . DOUB C O no N 18 . 4169 ORN 19 . SING C OXT no N 19 . 4169 ORN 20 . SING OXT HXT no N 20 . 4169 ORN stop_ save_ save_chem_comp_BHD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BHD _Chem_comp.Entry_ID 4169 _Chem_comp.ID BHD _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3-hydroxy-L-aspartic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code BHD _Chem_comp.PDB_code BHD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DOH _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code BHD _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ASP _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'BETA-HYDROXYASPARTIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O5' _Chem_comp.Formula_weight 149.102 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ERM _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C(C(C(=O)O)O)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 4169 BHD InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1 InChI InChI 1.03 4169 BHD N[C@@H]([C@H](O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 4169 BHD N[CH]([CH](O)C(O)=O)C(O)=O SMILES CACTVS 3.370 4169 BHD O=C(O)C(O)C(C(=O)O)N SMILES ACDLabs 12.01 4169 BHD YYLQUHNPNCGKJQ-LWMBPPNESA-N InChIKey InChI 1.03 4169 BHD [C@H]([C@@H](C(=O)O)O)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 4169 BHD 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 '(2S,3S)-2-azanyl-3-oxidanyl-butanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 4169 BHD '(3S)-3-hydroxy-L-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 4169 BHD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 42.035 . 33.571 . 18.071 . -0.191 -0.405 1.653 1 . 4169 BHD CA CA CA CA . C . . S 0 . . . 1 no no . . . . 42.411 . 33.644 . 19.468 . -0.477 0.436 0.482 2 . 4169 BHD CB CB CB CB . C . . S 0 . . . 1 no no . . . . 41.386 . 32.650 . 20.140 . 0.479 0.068 -0.655 3 . 4169 BHD OB OB OB OB . O . . N 0 . . . 1 no no . . . . 40.268 . 32.992 . 20.028 . 0.221 -1.272 -1.079 4 . 4169 BHD CG CG CG CG . C . . N 0 . . . 1 no no . . . . 41.605 . 32.563 . 21.613 . 1.902 0.176 -0.170 5 . 4169 BHD OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 41.166 . 31.573 . 22.101 . 2.593 -0.812 -0.101 6 . 4169 BHD OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no no . . . . 42.484 . 33.376 . 22.186 . 2.401 1.370 0.185 7 . 4169 BHD C C C C . C . . N 0 . . . 1 no no . . . . 43.945 . 33.495 . 19.701 . -1.898 0.210 0.036 8 . 4169 BHD O O O O . O . . N 0 . . . 1 no no . . . . 44.560 . 32.581 . 19.181 . -2.484 -0.793 0.370 9 . 4169 BHD OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 44.558 . 34.395 . 20.484 . -2.514 1.123 -0.732 10 . 4169 BHD H H H HN1 . H . . N 0 . . . 1 no no . . . . 42.627 . 34.172 . 17.534 . -0.765 -0.137 2.438 11 . 4169 BHD H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 42.134 . 32.630 . 17.748 . -0.310 -1.382 1.434 12 . 4169 BHD HA HA HA HA . H . . N 0 . . . 1 no no . . . . 42.142 . 34.647 . 19.830 . -0.340 1.485 0.746 13 . 4169 BHD HB HB HB HB . H . . N 0 . . . 1 no no . . . . 41.576 . 31.655 . 19.710 . 0.327 0.750 -1.492 14 . 4169 BHD HOB HOB HOB HOB . H . . N 0 . . . 1 no no . . . . 39.766 . 32.686 . 20.774 . 0.336 -1.934 -0.384 15 . 4169 BHD HD2 HD2 HD2 HOD . H . . N 0 . . . 1 no no . . . . 42.708 . 33.044 . 23.047 . 3.319 1.390 0.489 16 . 4169 BHD HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 45.483 . 34.188 . 20.541 . -3.426 0.934 -0.992 17 . 4169 BHD 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4169 BHD 2 . SING N H no N 2 . 4169 BHD 3 . SING N H2 no N 3 . 4169 BHD 4 . SING CA CB no N 4 . 4169 BHD 5 . SING CA C no N 5 . 4169 BHD 6 . SING CA HA no N 6 . 4169 BHD 7 . SING CB OB no N 7 . 4169 BHD 8 . SING CB CG no N 8 . 4169 BHD 9 . SING CB HB no N 9 . 4169 BHD 10 . SING OB HOB no N 10 . 4169 BHD 11 . DOUB CG OD1 no N 11 . 4169 BHD 12 . SING CG OD2 no N 12 . 4169 BHD 13 . SING OD2 HD2 no N 13 . 4169 BHD 14 . DOUB C O no N 14 . 4169 BHD 15 . SING C OXT no N 15 . 4169 BHD 16 . SING OXT HXT no N 16 . 4169 BHD stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 4169 _Chem_comp.ID DAB _Chem_comp.Provenance PDB _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DAB _Chem_comp.PDB_code DAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4H _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4169 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4169 DAB InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 4169 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4169 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 4169 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 4169 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 4169 DAB 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 '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4169 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4169 DAB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 4169 DAB CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 4169 DAB C C C C . C . . N 0 . . . 1 no no . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 4169 DAB O O O O . O . . N 0 . . . 1 no no . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 4169 DAB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 4169 DAB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 4169 DAB ND ND ND ND . N . . N 0 . . . 1 no no . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 4169 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 4169 DAB H H H 1HN . H . . N 0 . . . 1 no no . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 4169 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 4169 DAB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 4169 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 4169 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 4169 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 4169 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 4169 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 4169 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 4169 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 4169 DAB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4169 DAB 2 . SING N H no N 2 . 4169 DAB 3 . SING N H2 no N 3 . 4169 DAB 4 . SING CA C no N 4 . 4169 DAB 5 . SING CA CB no N 5 . 4169 DAB 6 . SING CA HA no N 6 . 4169 DAB 7 . DOUB C O no N 7 . 4169 DAB 8 . SING C OXT no N 8 . 4169 DAB 9 . SING CB CG no N 9 . 4169 DAB 10 . SING CB HB2 no N 10 . 4169 DAB 11 . SING CB HB3 no N 11 . 4169 DAB 12 . SING CG ND no N 12 . 4169 DAB 13 . SING CG HG2 no N 13 . 4169 DAB 14 . SING CG HG3 no N 14 . 4169 DAB 15 . SING ND HD1 no N 15 . 4169 DAB 16 . SING ND HD2 no N 16 . 4169 DAB 17 . SING OXT HXT no N 17 . 4169 DAB stop_ save_ save_chem_comp_ONH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ONH _Chem_comp.Entry_ID 4169 _Chem_comp.ID ONH _Chem_comp.Provenance PDB _Chem_comp.Name N~5~-hydroxy-L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ONH _Chem_comp.PDB_code ONH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-06-02 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ONH _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H12 N2 O3' _Chem_comp.Formula_weight 148.160 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3S5W _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C(CC(C(=O)O)N)CNO SMILES 'OpenEye OEToolkits' 1.7.2 4169 ONH C(C[C@@H](C(=O)O)N)CNO SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 4169 ONH InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 4169 ONH N[C@@H](CCCNO)C(O)=O SMILES_CANONICAL CACTVS 3.370 4169 ONH N[CH](CCCNO)C(O)=O SMILES CACTVS 3.370 4169 ONH O=C(O)C(N)CCCNO SMILES ACDLabs 12.01 4169 ONH OZMJDTPATROLQC-BYPYZUCNSA-N InChIKey InChI 1.03 4169 ONH 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 '(2S)-2-azanyl-5-(oxidanylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 4169 ONH N~5~-hydroxy-L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 4169 ONH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 100.518 . 39.985 . 133.018 . -2.671 -0.285 0.029 1 . 4169 ONH N N N N . N . . N 0 . . . 1 no no . . . . 100.800 . 37.534 . 133.380 . -1.437 1.796 -0.199 2 . 4169 ONH O O O O . O . . N 0 . . . 1 no no . . . . 99.778 . 39.671 . 132.051 . -3.331 0.272 0.874 3 . 4169 ONH CA CA CA CA . C . . S 0 . . . 1 no no . . . . 101.286 . 38.882 . 133.738 . -1.406 0.355 -0.483 4 . 4169 ONH CB CB CB CB . C . . N 0 . . . 1 no no . . . . 102.794 . 38.993 . 133.506 . -0.198 -0.277 0.211 5 . 4169 ONH CD CD CD CD . C . . N 0 . . . 1 no no . . . . 105.025 . 38.053 . 133.994 . 2.298 -0.348 0.298 6 . 4169 ONH NE NE NE NE . N . . N 0 . . . 1 no no . . . . 105.762 . 37.034 . 134.695 . 3.534 0.189 -0.286 7 . 4169 ONH CG CG CG CG . C . . N 0 . . . 1 no no . . . . 103.545 . 37.921 . 134.275 . 1.089 0.283 -0.397 8 . 4169 ONH OZ OZ OZ OZ . O . . N 0 . . . 1 no no . . . . 107.137 . 36.935 . 134.412 . 4.713 -0.393 0.355 9 . 4169 ONH OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 100.623 . 41.194 . 133.411 . -3.061 -1.477 -0.449 10 . 4169 ONH HN HN HN HN . H . . N 0 . . . 1 no yes . . . . 101.331 . 36.846 . 133.874 . -1.508 1.967 0.793 11 . 4169 ONH HNA HNA HNA HNA . H . . N 0 . . . 1 no no . . . . 99.835 . 37.451 . 133.628 . -0.630 2.258 -0.589 12 . 4169 ONH HA HA HA HA . H . . N 0 . . . 1 no no . . . . 101.096 . 39.027 . 134.812 . -1.330 0.198 -1.559 13 . 4169 ONH HB HB HB HB . H . . N 0 . . . 1 no no . . . . 103.000 . 38.873 . 132.432 . -0.228 -0.044 1.276 14 . 4169 ONH HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 103.136 . 39.982 . 133.846 . -0.224 -1.358 0.075 15 . 4169 ONH HD HD HD HD . H . . N 0 . . . 1 no no . . . . 105.198 . 37.945 . 132.913 . 2.272 -1.429 0.161 16 . 4169 ONH HDA HDA HDA HDA . H . . N 0 . . . 1 no no . . . . 105.369 . 39.043 . 134.329 . 2.268 -0.116 1.362 17 . 4169 ONH HG HG HG HG . H . . N 0 . . . 1 no no . . . . 103.362 . 38.044 . 135.353 . 1.120 0.051 -1.461 18 . 4169 ONH HGA HGA HGA HGA . H . . N 0 . . . 1 no no . . . . 103.197 . 36.927 . 133.957 . 1.116 1.364 -0.260 19 . 4169 ONH HOXT HOXT HOXT HOXT . H . . N 0 . . . 0 no yes . . . . 100.076 . 41.752 . 132.870 . -3.879 -1.848 -0.090 20 . 4169 ONH HOZ HOZ HOZ HOZ . H . . N 0 . . . 1 no no . . . . 107.517 . 36.234 . 134.928 . 5.553 -0.069 0.003 21 . 4169 ONH HNE HNE HNE HNE . H . . N 0 . . . 1 no no . . . . 105.677 . 37.229 . 135.672 . 3.556 0.043 -1.284 22 . 4169 ONH 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O C no N 1 . 4169 ONH 2 . SING C OXT no N 2 . 4169 ONH 3 . SING C CA no N 3 . 4169 ONH 4 . SING N CA no N 4 . 4169 ONH 5 . SING N HN no N 5 . 4169 ONH 6 . SING N HNA no N 6 . 4169 ONH 7 . SING CB CA no N 7 . 4169 ONH 8 . SING CA HA no N 8 . 4169 ONH 9 . SING CB CG no N 9 . 4169 ONH 10 . SING CB HB no N 10 . 4169 ONH 11 . SING CB HBA no N 11 . 4169 ONH 12 . SING CD CG no N 12 . 4169 ONH 13 . SING CD NE no N 13 . 4169 ONH 14 . SING CD HD no N 14 . 4169 ONH 15 . SING CD HDA no N 15 . 4169 ONH 16 . SING OZ NE no N 16 . 4169 ONH 17 . SING CG HG no N 17 . 4169 ONH 18 . SING CG HGA no N 18 . 4169 ONH 19 . SING OXT HOXT no N 19 . 4169 ONH 20 . SING OZ HOZ no N 20 . 4169 ONH 21 . SING NE HNE no N 21 . 4169 ONH stop_ save_ save_chem_comp_CHR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHR _Chem_comp.Entry_ID 4169 _Chem_comp.ID CHR _Chem_comp.Provenance PDB _Chem_comp.Name NEOCARZINOSTATIN-CHROMOPHORE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CHR _Chem_comp.PDB_code CHR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CHR _Chem_comp.Number_atoms_all 81 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms NCS-CHROMOPHORE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C35 H33 N O12' _Chem_comp.Formula_weight 659.636 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1NCO _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 ; CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7 ; SMILES_CANONICAL CACTVS 3.341 4169 CHR CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7COC(=O)O7 SMILES CACTVS 3.341 4169 CHR Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC SMILES 'OpenEye OEToolkits' 1.5.0 4169 CHR ; Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4169 CHR ; InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 ; InChI InChI 1.03 4169 CHR O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5ccc6O)C)C=7 SMILES ACDLabs 10.04 4169 CHR QZGIWPZCWHMVQL-UIYAJPBUSA-N InChIKey InChI 1.03 4169 CHR 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 ; (1aS,5R,6R,6aE,9aR)-6-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate ; 'SYSTEMATIC NAME' ACDLabs 10.04 4169 CHR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 60.208 . -5.847 . 11.425 . -0.927 0.076 -1.967 1 . 4169 CHR C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 61.438 . -5.746 . 11.913 . -1.555 0.056 -3.261 2 . 4169 CHR C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 62.659 . -5.945 . 12.066 . -1.928 -0.215 -4.355 3 . 4169 CHR C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 64.081 . -6.463 . 11.899 . -2.131 -1.033 -5.576 4 . 4169 CHR O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 64.825 . -6.273 . 10.656 . -2.891 -2.234 -5.423 5 . 4169 CHR C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 64.207 . -7.545 . 10.799 . -1.481 -2.425 -5.546 6 . 4169 CHR C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 62.981 . -7.937 . 10.122 . -0.740 -2.764 -4.305 7 . 4169 CHR C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 61.808 . -8.020 . 9.804 . -0.315 -2.614 -3.205 8 . 4169 CHR C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 60.513 . -7.804 . 9.772 . 0.334 -2.158 -2.015 9 . 4169 CHR C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 59.807 . -6.879 . 10.437 . 0.040 -0.925 -1.480 10 . 4169 CHR C10 C10 C10 C10 . C . . R 0 . . . 1 no no . . . . 58.272 . -6.766 . 10.377 . 0.675 -0.340 -0.231 11 . 4169 CHR O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 57.706 . -7.856 . 11.159 . 1.951 0.228 -0.533 12 . 4169 CHR C11 C11 C11 C11 . C . . R 0 . . . 1 no no . . . . 57.953 . -5.391 . 10.986 . -0.322 0.754 0.194 13 . 4169 CHR O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 57.800 . -4.399 . 9.916 . -1.158 0.280 1.282 14 . 4169 CHR C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 59.180 . -5.104 . 11.857 . -1.156 1.018 -1.034 15 . 4169 CHR C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 56.304 . -8.016 . 10.978 . 2.680 0.282 0.694 16 . 4169 CHR O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 56.031 . -8.499 . 9.651 . 3.081 -1.035 1.066 17 . 4169 CHR C14 C14 C14 C14 . C . . R 0 . . . 1 no no . . . . 55.730 . -8.993 . 11.994 . 3.914 1.167 0.510 18 . 4169 CHR N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 56.103 . -8.730 . 13.349 . 3.494 2.528 0.152 19 . 4169 CHR C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 55.753 . -7.468 . 14.037 . 3.334 3.266 1.412 20 . 4169 CHR C15 C15 C15 C15 . C . . R 0 . . . 1 no no . . . . 56.269 . -10.334 . 11.768 . 4.784 0.587 -0.610 21 . 4169 CHR O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 55.606 . -11.119 . 12.727 . 6.010 1.317 -0.692 22 . 4169 CHR C16 C16 C16 C16 . C . . R 0 . . . 1 no no . . . . 55.934 . -10.811 . 10.364 . 5.078 -0.882 -0.293 23 . 4169 CHR O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 54.517 . -10.890 . 10.299 . 5.894 -0.965 0.876 24 . 4169 CHR C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 56.545 . -9.801 . 9.376 . 3.755 -1.613 -0.050 25 . 4169 CHR C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 56.104 . -10.136 . 7.956 . 4.035 -3.090 0.236 26 . 4169 CHR C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 56.568 . -4.409 . 9.119 . -1.640 1.152 2.191 27 . 4169 CHR O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 55.602 . -4.973 . 9.635 . -1.375 2.335 2.099 28 . 4169 CHR C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 56.428 . -3.779 . 7.826 . -2.485 0.672 3.291 29 . 4169 CHR C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 55.451 . -4.263 . 6.912 . -3.874 0.605 3.148 30 . 4169 CHR O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 54.364 . -5.050 . 7.328 . -4.450 0.986 1.982 31 . 4169 CHR C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 55.557 . -4.007 . 5.533 . -4.669 0.148 4.199 32 . 4169 CHR C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 56.598 . -3.248 . 5.035 . -4.134 -0.243 5.385 33 . 4169 CHR C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 57.532 . -2.712 . 5.915 . -2.744 -0.200 5.598 34 . 4169 CHR C26 C26 C26 C26 . C . . N 0 . . . 1 yes no . . . . 57.454 . -2.961 . 7.301 . -1.892 0.249 4.560 35 . 4169 CHR C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 58.407 . -2.380 . 8.142 . -0.511 0.299 4.770 36 . 4169 CHR C28 C28 C28 C28 . C . . N 0 . . . 1 yes no . . . . 59.426 . -1.601 . 7.664 . 0.005 -0.102 5.983 37 . 4169 CHR O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 60.377 . -1.020 . 8.488 . 1.347 -0.061 6.190 38 . 4169 CHR C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 60.700 . -1.458 . 9.823 . 1.575 -0.532 7.519 39 . 4169 CHR C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 59.498 . -1.392 . 6.308 . -0.838 -0.552 7.002 40 . 4169 CHR C30 C30 C30 C30 . C . . N 0 . . . 1 yes no . . . . 58.563 . -1.937 . 5.440 . -2.185 -0.604 6.823 41 . 4169 CHR C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 58.744 . -1.657 . 3.981 . -3.077 -1.092 7.935 42 . 4169 CHR C33 C33 C33 C33 . C . . R 0 . . . 1 no no . . . . 64.816 . -6.621 . 13.241 . -2.219 -0.270 -6.899 43 . 4169 CHR O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 66.127 . -7.074 . 12.990 . -0.885 0.036 -7.401 44 . 4169 CHR C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 66.312 . -8.222 . 13.598 . -0.742 1.366 -7.476 45 . 4169 CHR O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 67.372 . -8.825 . 13.636 . 0.276 1.902 -7.863 46 . 4169 CHR O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 65.252 . -8.584 . 14.286 . -1.824 2.050 -7.087 47 . 4169 CHR C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . 64.259 . -7.604 . 14.222 . -2.864 1.112 -6.684 48 . 4169 CHR H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 64.591 . -8.585 . 10.685 . -1.087 -2.842 -6.473 49 . 4169 CHR H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 59.950 . -8.480 . 9.106 . 1.087 -2.781 -1.555 50 . 4169 CHR H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 57.848 . -6.842 . 9.348 . 0.768 -1.100 0.545 51 . 4169 CHR H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 57.004 . -5.358 . 11.570 . 0.210 1.657 0.492 52 . 4169 CHR H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 59.311 . -4.424 . 12.716 . -1.841 1.845 -1.149 53 . 4169 CHR H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 55.822 . -7.021 . 11.125 . 2.045 0.700 1.475 54 . 4169 CHR H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 54.628 . -8.893 . 11.856 . 4.486 1.194 1.438 55 . 4169 CHR HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 57.113 . -8.850 . 13.419 . 2.575 2.450 -0.256 56 . 4169 CHR H191 H191 H191 1H19 . H . . N 0 . . . 0 no no . . . . 56.043 . -7.262 . 15.093 . 3.020 4.288 1.197 57 . 4169 CHR H192 H192 H192 2H19 . H . . N 0 . . . 0 no no . . . . 56.134 . -6.626 . 13.412 . 2.578 2.776 2.026 58 . 4169 CHR H193 H193 H193 3H19 . H . . N 0 . . . 0 no no . . . . 54.648 . -7.336 . 13.959 . 4.283 3.282 1.947 59 . 4169 CHR H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 57.379 . -10.380 . 11.858 . 4.253 0.658 -1.559 60 . 4169 CHR HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 55.956 . -11.989 . 12.580 . 6.525 0.920 -1.408 61 . 4169 CHR H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 56.350 . -11.812 . 10.105 . 5.598 -1.340 -1.134 62 . 4169 CHR HO5 HO5 HO5 HO5 . H . . N 0 . . . 1 no no . . . . 54.307 . -11.188 . 9.421 . 6.054 -1.905 1.040 63 . 4169 CHR H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 57.654 . -9.840 . 9.478 . 3.126 -1.529 -0.936 64 . 4169 CHR H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 56.505 . -11.153 . 7.741 . 3.092 -3.624 0.345 65 . 4169 CHR H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 55.003 . -10.050 . 7.800 . 4.603 -3.519 -0.589 66 . 4169 CHR H183 H183 H183 3H18 . H . . N 0 . . . 0 no no . . . . 56.406 . -9.370 . 7.204 . 4.611 -3.179 1.157 67 . 4169 CHR HO9 HO9 HO9 HO9 . H . . N 0 . . . 1 no no . . . . 53.711 . -5.373 . 6.717 . -4.494 0.199 1.422 68 . 4169 CHR H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 54.809 . -4.409 . 4.828 . -5.740 0.104 4.067 69 . 4169 CHR H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 56.682 . -3.072 . 3.949 . -4.784 -0.591 6.174 70 . 4169 CHR H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 58.352 . -2.543 . 9.231 . 0.145 0.645 3.986 71 . 4169 CHR H311 H311 H311 1H31 . H . . N 0 . . . 0 no no . . . . 61.465 . -0.990 . 10.485 . 2.644 -0.517 7.732 72 . 4169 CHR H312 H312 H312 2H31 . H . . N 0 . . . 0 no no . . . . 59.743 . -1.467 . 10.396 . 1.055 0.112 8.228 73 . 4169 CHR H313 H313 H313 3H31 . H . . N 0 . . . 0 no no . . . . 60.958 . -2.540 . 9.750 . 1.200 -1.552 7.613 74 . 4169 CHR H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 60.321 . -0.775 . 5.909 . -0.414 -0.864 7.946 75 . 4169 CHR H321 H321 H321 1H32 . H . . N 0 . . . 0 no no . . . . 59.580 . -1.028 . 3.595 . -3.208 -2.171 7.849 76 . 4169 CHR H322 H322 H322 2H32 . H . . N 0 . . . 0 no no . . . . 58.785 . -2.637 . 3.450 . -2.620 -0.858 8.897 77 . 4169 CHR H323 H323 H323 3H32 . H . . N 0 . . . 0 no no . . . . 57.790 . -1.223 . 3.598 . -4.048 -0.602 7.865 78 . 4169 CHR H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 64.723 . -5.608 . 13.697 . -2.782 -0.845 -7.634 79 . 4169 CHR H351 H351 H351 1H35 . H . . N 0 . . . 0 no no . . . . 63.973 . -7.166 . 15.207 . -3.746 1.224 -7.315 80 . 4169 CHR H352 H352 H352 2H35 . H . . N 0 . . . 0 no no . . . . 63.243 . -7.987 . 13.969 . -3.122 1.254 -5.635 81 . 4169 CHR 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 4169 CHR 2 . SING C1 C9 no N 2 . 4169 CHR 3 . DOUB C1 C12 no N 3 . 4169 CHR 4 . TRIP C2 C3 no N 4 . 4169 CHR 5 . SING C3 C4 no N 5 . 4169 CHR 6 . SING C4 O2 no N 6 . 4169 CHR 7 . SING C4 C5 no N 7 . 4169 CHR 8 . SING C4 C33 no N 8 . 4169 CHR 9 . SING O2 C5 no N 9 . 4169 CHR 10 . SING C5 C6 no N 10 . 4169 CHR 11 . SING C5 H5 no N 11 . 4169 CHR 12 . TRIP C6 C7 no N 12 . 4169 CHR 13 . SING C7 C8 no N 13 . 4169 CHR 14 . DOUB C8 C9 no E 14 . 4169 CHR 15 . SING C8 H8 no N 15 . 4169 CHR 16 . SING C9 C10 no N 16 . 4169 CHR 17 . SING C10 O1 no N 17 . 4169 CHR 18 . SING C10 C11 no N 18 . 4169 CHR 19 . SING C10 H10 no N 19 . 4169 CHR 20 . SING O1 C13 no N 20 . 4169 CHR 21 . SING C11 O6 no N 21 . 4169 CHR 22 . SING C11 C12 no N 22 . 4169 CHR 23 . SING C11 H11 no N 23 . 4169 CHR 24 . SING O6 C20 no N 24 . 4169 CHR 25 . SING C12 H12 no N 25 . 4169 CHR 26 . SING C13 O3 no N 26 . 4169 CHR 27 . SING C13 C14 no N 27 . 4169 CHR 28 . SING C13 H13 no N 28 . 4169 CHR 29 . SING O3 C17 no N 29 . 4169 CHR 30 . SING C14 N1 no N 30 . 4169 CHR 31 . SING C14 C15 no N 31 . 4169 CHR 32 . SING C14 H14 no N 32 . 4169 CHR 33 . SING N1 C19 no N 33 . 4169 CHR 34 . SING N1 HN1 no N 34 . 4169 CHR 35 . SING C19 H191 no N 35 . 4169 CHR 36 . SING C19 H192 no N 36 . 4169 CHR 37 . SING C19 H193 no N 37 . 4169 CHR 38 . SING C15 O4 no N 38 . 4169 CHR 39 . SING C15 C16 no N 39 . 4169 CHR 40 . SING C15 H15 no N 40 . 4169 CHR 41 . SING O4 HO4 no N 41 . 4169 CHR 42 . SING C16 O5 no N 42 . 4169 CHR 43 . SING C16 C17 no N 43 . 4169 CHR 44 . SING C16 H16 no N 44 . 4169 CHR 45 . SING O5 HO5 no N 45 . 4169 CHR 46 . SING C17 C18 no N 46 . 4169 CHR 47 . SING C17 H17 no N 47 . 4169 CHR 48 . SING C18 H181 no N 48 . 4169 CHR 49 . SING C18 H182 no N 49 . 4169 CHR 50 . SING C18 H183 no N 50 . 4169 CHR 51 . DOUB C20 O7 no N 51 . 4169 CHR 52 . SING C20 C21 no N 52 . 4169 CHR 53 . DOUB C21 C22 yes N 53 . 4169 CHR 54 . SING C21 C26 yes N 54 . 4169 CHR 55 . SING C22 O9 no N 55 . 4169 CHR 56 . SING C22 C23 yes N 56 . 4169 CHR 57 . SING O9 HO9 no N 57 . 4169 CHR 58 . DOUB C23 C24 yes N 58 . 4169 CHR 59 . SING C23 H23 no N 59 . 4169 CHR 60 . SING C24 C25 yes N 60 . 4169 CHR 61 . SING C24 H24 no N 61 . 4169 CHR 62 . DOUB C25 C26 yes N 62 . 4169 CHR 63 . SING C25 C30 yes N 63 . 4169 CHR 64 . SING C26 C27 yes N 64 . 4169 CHR 65 . DOUB C27 C28 yes N 65 . 4169 CHR 66 . SING C27 H27 no N 66 . 4169 CHR 67 . SING C28 O8 no N 67 . 4169 CHR 68 . SING C28 C29 yes N 68 . 4169 CHR 69 . SING O8 C31 no N 69 . 4169 CHR 70 . SING C31 H311 no N 70 . 4169 CHR 71 . SING C31 H312 no N 71 . 4169 CHR 72 . SING C31 H313 no N 72 . 4169 CHR 73 . DOUB C29 C30 yes N 73 . 4169 CHR 74 . SING C29 H29 no N 74 . 4169 CHR 75 . SING C30 C32 no N 75 . 4169 CHR 76 . SING C32 H321 no N 76 . 4169 CHR 77 . SING C32 H322 no N 77 . 4169 CHR 78 . SING C32 H323 no N 78 . 4169 CHR 79 . SING C33 O10 no N 79 . 4169 CHR 80 . SING C33 C35 no N 80 . 4169 CHR 81 . SING C33 H33 no N 81 . 4169 CHR 82 . SING O10 C34 no N 82 . 4169 CHR 83 . DOUB C34 O11 no N 83 . 4169 CHR 84 . SING C34 O12 no N 84 . 4169 CHR 85 . SING O12 C35 no N 85 . 4169 CHR 86 . SING C35 H351 no N 86 . 4169 CHR 87 . SING C35 H352 no N 87 . 4169 CHR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4169 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'free pyoverdin - sample contains no gallium' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'pyoverdin G4R' . . . 1 $G4R . . 10 . . mM . . . . 4169 1 2 t-butanol [U-2H] . . . . . . 2 . . '% v/v' . . . . 4169 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4169 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 4.4 0.1 n/a 4169 1 temperature 283 0.1 K 4169 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4169 _Software.ID 1 _Software.Name FELIX _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'creation of plots' 4169 1 'spectral processing' 4169 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4169 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4169 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_one Bruker AMX . 500 . . . 4169 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 4169 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4169 1 2 '2D 1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4169 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4169 1 4 '2D 1H-1H NOESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4169 1 5 '2D 1H-1H ROESY' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4169 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4169 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 4169 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_G4R _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_G4R _Assigned_chem_shift_list.Entry_ID 4169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4169 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SIN H H 1 9.70 . . 1 . . . . . . . . 4169 1 2 . 1 1 1 1 SIN HA H 1 2.66 . . 1 . . . . . . . . 4169 1 3 . 1 1 1 1 SIN H21 H 1 2.59 . . 2 . . . . . . . . 4169 1 4 . 1 1 1 1 SIN H31 H 1 7.59 . . 4 . . . . . . . . 4169 1 5 . 1 1 1 1 SIN H32 H 1 6.82 . . 4 . . . . . . . . 4169 1 6 . 1 1 2 2 ASP H H 1 8.70 . . 1 . . . . . . . . 4169 1 7 . 1 1 2 2 ASP HA H 1 4.63 . . 1 . . . . . . . . 4169 1 8 . 1 1 2 2 ASP HB2 H 1 2.83 . . 2 . . . . . . . . 4169 1 9 . 1 1 2 2 ASP HB3 H 1 2.63 . . 2 . . . . . . . . 4169 1 10 . 1 1 3 3 ORN H H 1 8.52 . . 1 . . . . . . . . 4169 1 11 . 1 1 3 3 ORN HA H 1 4.16 . . 1 . . . . . . . . 4169 1 12 . 1 1 3 3 ORN HB2 H 1 1.81 . . 2 . . . . . . . . 4169 1 13 . 1 1 3 3 ORN HB3 H 1 1.72 . . 2 . . . . . . . . 4169 1 14 . 1 1 3 3 ORN HG2 H 1 1.65 . . 2 . . . . . . . . 4169 1 15 . 1 1 3 3 ORN HD2 H 1 3.04 . . 2 . . . . . . . . 4169 1 16 . 1 1 3 3 ORN HD3 H 1 2.92 . . 2 . . . . . . . . 4169 1 17 . 1 1 3 3 ORN HNE2 H 1 7.66 . . . . . . . . . . . 4169 1 18 . 1 1 3 3 ORN HNE3 H 1 7.66 . . . . . . . . . . . 4169 1 19 . 1 1 4 4 BHD H H 1 9.22 . . 1 . . . . . . . . 4169 1 20 . 1 1 4 4 BHD HA H 1 5.16 . . 1 . . . . . . . . 4169 1 21 . 1 1 4 4 BHD HB2 H 1 4.78 . . 2 . . . . . . . . 4169 1 22 . 1 1 5 5 DAB H H 1 9.56 . . 1 . . . . . . . . 4169 1 23 . 1 1 5 5 DAB HA H 1 4.19 . . 1 . . . . . . . . 4169 1 24 . 1 1 5 5 DAB HB2 H 1 1.89 . . 2 . . . . . . . . 4169 1 25 . 1 1 5 5 DAB HB3 H 1 1.81 . . 2 . . . . . . . . 4169 1 26 . 1 1 5 5 DAB HG2 H 1 2.91 . . 2 . . . . . . . . 4169 1 27 . 1 1 5 5 DAB HG3 H 1 1.71 . . 2 . . . . . . . . 4169 1 28 . 1 1 5 5 DAB HD2 H 1 8.12 . . 4 . . . . . . . . 4169 1 29 . 1 1 5 5 DAB HD3 H 1 8.12 . . 4 . . . . . . . . 4169 1 30 . 1 1 6 6 GLY H H 1 10.44 . . 1 . . . . . . . . 4169 1 31 . 1 1 6 6 GLY HA2 H 1 4.63 . . 2 . . . . . . . . 4169 1 32 . 1 1 6 6 GLY HA3 H 1 4.04 . . 2 . . . . . . . . 4169 1 33 . 1 1 7 7 SER H H 1 8.30 . . 1 . . . . . . . . 4169 1 34 . 1 1 7 7 SER HA H 1 4.28 . . 1 . . . . . . . . 4169 1 35 . 1 1 7 7 SER HB2 H 1 3.79 . . 2 . . . . . . . . 4169 1 36 . 1 1 8 8 ONH H H 1 8.45 . . 1 . . . . . . . . 4169 1 37 . 1 1 8 8 ONH HA H 1 4.68 . . 1 . . . . . . . . 4169 1 38 . 1 1 8 8 ONH HB2 H 1 2.06 . . 2 . . . . . . . . 4169 1 39 . 1 1 8 8 ONH HB3 H 1 1.65 . . 2 . . . . . . . . 4169 1 40 . 1 1 8 8 ONH HG2 H 1 1.90 . . 2 . . . . . . . . 4169 1 41 . 1 1 8 8 ONH HG3 H 1 1.84 . . 2 . . . . . . . . 4169 1 42 . 1 1 8 8 ONH HD2 H 1 3.47 . . 2 . . . . . . . . 4169 1 43 . 1 1 9 9 CHR H4 H 1 7.67 . . . . . . . . . . . 4169 1 44 . 1 1 9 9 CHR HO5 H 1 6.73 . . . . . . . . . . . 4169 1 45 . 1 1 9 9 CHR H8 H 1 6.46 . . . . . . . . . . . 4169 1 46 . 1 1 9 9 CHR H11 H 1 5.58 . . . . . . . . . . . 4169 1 47 . 1 1 9 9 CHR HN21 H 1 2.61 . . 2 . . . . . . . . 4169 1 48 . 1 1 9 9 CHR HN22 H 1 2.20 . . 2 . . . . . . . . 4169 1 49 . 1 1 9 9 CHR HN31 H 1 3.51 . . 2 . . . . . . . . 4169 1 50 . 1 1 9 9 CHR HN32 H 1 3.16 . . 2 . . . . . . . . 4169 1 51 . 1 1 9 9 CHR HO6 H 1 8.03 . . . . . . . . . . . 4169 1 stop_ save_