data_26538 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26538 _Entry.Title ; Short hydrophobic peptides with cyclic constraints are po-tent GLP-1R agonists. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-10 _Entry.Accession_date 2015-03-10 _Entry.Last_release_date 2015-04-13 _Entry.Original_release_date 2015-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Huy Hoang . N. . . 26538 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26538 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 21 26538 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 2 . . 2016-07-13 2015-03-10 update BMRB 'update entry citation' 26538 1 . . 2015-04-13 2015-03-10 original author 'original release' 26538 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25517 'Short hydrophobic peptide, 11mer, HAEGTFTSDFF' 26538 BMRB 26536 'Short hydrophobic peptide, 11mer, H(AIB)EGTFTSDFF' 26538 BMRB 26537 'Short hydrophobic peptide, 11mer, H(AIB)EGKFTSEF(PH8)' 26538 PDB 2N0I 'BMRB Entry Tracking System' 26538 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26538 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25839426 _Citation.Full_citation . _Citation.Title ; Short hydrophobic peptides with cyclic constraints are potent glucagon-like peptide-1 receptor (GLP-1R) agonists ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 58 _Citation.Journal_issue 9 _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 4080 _Citation.Page_last 4085 _Citation.Year 2015 _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 Huy Hoang . N. . . 26538 1 2 Kun Song . . . . 26538 1 3 Timothy Hill . A. . . 26538 1 4 David Derksen . R. . . 26538 1 5 David Edmonds . J. . . 26538 1 6 'W. Mei' Kok . . . . 26538 1 7 Chris Limberakis . . . . 26538 1 8 Spiros Liras . . . . 26538 1 9 Paula Loria . M. . . 26538 1 10 Vincent Mascitti . . . . 26538 1 11 Alan Mathiowetz . M. . . 26538 1 12 Justin Mitchell . M. . . 26538 1 13 David Piotrowski . W. . . 26538 1 14 David Price . A. . . 26538 1 15 Robert Stanton . V. . . 26538 1 16 Jacky Suen . Y. . . 26538 1 17 Jane Withka . M. . . 26538 1 18 David Griffith . A. . . 26538 1 19 David Fairlie . P. . . 26538 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26538 _Assembly.ID 1 _Assembly.Name 'Short hydrophobic peptide, 11mer, SS' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 entity 1 $entity A . yes native no no . . . 26538 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 KCY 2 2 SD . 1 . 1 HCS 5 5 SD . . . . . . . . . . 26538 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 26538 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; HXEGXFTSDFXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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_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 . HIS . 26538 1 2 . KCY . 26538 1 3 . GLU . 26538 1 4 . GLY . 26538 1 5 . HCS . 26538 1 6 . PHE . 26538 1 7 . THR . 26538 1 8 . SER . 26538 1 9 . ASP . 26538 1 10 . PHE . 26538 1 11 . PH8 . 26538 1 12 . NH2 . 26538 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 . HIS 1 1 26538 1 . KCY 2 2 26538 1 . GLU 3 3 26538 1 . GLY 4 4 26538 1 . HCS 5 5 26538 1 . PHE 6 6 26538 1 . THR 7 7 26538 1 . SER 8 8 26538 1 . ASP 9 9 26538 1 . PHE 10 10 26538 1 . PH8 11 11 26538 1 . NH2 12 12 26538 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 26538 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26538 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 26538 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 26538 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_KCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KCY _Chem_comp.Entry_ID 26538 _Chem_comp.ID KCY _Chem_comp.Provenance PDB _Chem_comp.Name D-homocysteine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code KCY _Chem_comp.PDB_code KCY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-03-11 _Chem_comp.Modified_date 2015-03-11 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KCY _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2 S' _Chem_comp.Formula_weight 135.185 _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 2N0I _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(N)CCS)(=O)O SMILES ACDLabs 12.01 26538 KCY C(CS)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 26538 KCY C(CS)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 26538 KCY FFFHZYDWPBMWHY-GSVOUGTGSA-N InChIKey InChI 1.03 26538 KCY InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1 InChI InChI 1.03 26538 KCY N[C@H](CCS)C(O)=O SMILES_CANONICAL CACTVS 3.385 26538 KCY N[CH](CCS)C(O)=O SMILES CACTVS 3.385 26538 KCY 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 '(2R)-2-azanyl-4-sulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 26538 KCY D-homocysteine 'SYSTEMATIC NAME' ACDLabs 12.01 26538 KCY 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 . . . . 0.736 . 18.924 . 4.096 . 2.048 -0.285 0.033 1 . 26538 KCY N N N N . N . . N 0 . . . 1 no no . . . . 2.441 . 18.775 . 5.871 . 0.862 1.823 -0.201 2 . 26538 KCY O O O O . O . . N 0 . . . 1 no no . . . . -0.465 . 18.646 . 4.052 . 2.694 0.249 0.903 3 . 26538 KCY CA CA CA CA . C . . R 0 . . . 1 no no . . . . 1.712 . 18.017 . 4.845 . 0.813 0.387 -0.509 4 . 26538 KCY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 2.682 . 17.352 . 3.860 . -0.429 -0.231 0.137 5 . 26538 KCY SD SD SD SD . S . . N 0 . . . 1 no no . . . . 2.551 . 15.674 . 1.632 . -3.158 -0.371 0.263 6 . 26538 KCY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.232 . 15.975 . 3.401 . -1.685 0.362 -0.503 7 . 26538 KCY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.254 . 20.014 . 3.528 . 2.434 -1.474 -0.455 8 . 26538 KCY HN HN HN HN . H . . N 0 . . . 1 no no . . . . 3.074 . 18.166 . 6.350 . 0.904 1.978 0.795 9 . 26538 KCY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 1.131 . 17.223 . 5.337 . 0.768 0.248 -1.589 10 . 26538 KCY HB HB HB HB . H . . N 0 . . . 1 no no . . . . 3.662 . 17.253 . 4.350 . -0.418 -1.311 -0.016 11 . 26538 KCY HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 2.778 . 17.999 . 2.976 . -0.428 -0.015 1.205 12 . 26538 KCY HG HG HG HG . H . . N 0 . . . 1 no no . . . . 2.770 . 15.217 . 3.988 . -1.696 1.442 -0.350 13 . 26538 KCY HGA HGA HGA HGA . H . . N 0 . . . 1 no no . . . . 1.151 . 15.881 . 3.583 . -1.686 0.147 -1.571 14 . 26538 KCY HNA HNA HNA HNA . H . . N 0 . . . 1 no yes . . . . 2.955 . 19.515 . 5.437 . 1.637 2.267 -0.669 15 . 26538 KCY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.563 . 20.510 . 3.106 . 3.233 -1.866 -0.076 16 . 26538 KCY HSD HSD HSD HSD . H . . N 0 . . . 1 no no . . . . 2.095 . 14.467 . 1.477 . -4.169 0.234 -0.386 17 . 26538 KCY 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 OXT C no N 1 . 26538 KCY 2 . DOUB O C no N 2 . 26538 KCY 3 . SING C CA no N 3 . 26538 KCY 4 . SING CA N no N 4 . 26538 KCY 5 . SING N HN no N 5 . 26538 KCY 6 . SING N HNA no N 6 . 26538 KCY 7 . SING OXT HXT no N 7 . 26538 KCY 8 . SING CB CA no N 8 . 26538 KCY 9 . SING CA HA no N 9 . 26538 KCY 10 . SING HBA CB no N 10 . 26538 KCY 11 . SING CG CB no N 11 . 26538 KCY 12 . SING CB HB no N 12 . 26538 KCY 13 . SING SD CG no N 13 . 26538 KCY 14 . SING SD HSD no N 14 . 26538 KCY 15 . SING CG HG no N 15 . 26538 KCY 16 . SING CG HGA no N 16 . 26538 KCY stop_ save_ save_chem_comp_HCS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HCS _Chem_comp.Entry_ID 26538 _Chem_comp.ID HCS _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-4-MERCAPTO-BUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HCS _Chem_comp.PDB_code HCS _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 . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code HCS _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/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 . _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 H9 N O2 S' _Chem_comp.Formula_weight 135.185 _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 1JVI _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(CS)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 26538 HCS C(CS)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26538 HCS FFFHZYDWPBMWHY-VKHMYHEASA-N InChIKey InChI 1.03 26538 HCS InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 26538 HCS N[C@@H](CCS)C(O)=O SMILES_CANONICAL CACTVS 3.341 26538 HCS N[CH](CCS)C(O)=O SMILES CACTVS 3.341 26538 HCS O=C(O)C(N)CCS SMILES ACDLabs 10.04 26538 HCS 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-amino-4-sulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26538 HCS L-homocysteine 'SYSTEMATIC NAME' ACDLabs 10.04 26538 HCS 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 . . . . -32.947 . 20.755 . -1.085 . 1.814 0.239 0.817 1 . 26538 HCS CA CA CA CA . C . . S 0 . . . 1 no no . . . . -33.008 . 21.975 . -0.288 . 0.374 0.527 0.821 2 . 26538 HCS CB CB CB CB . C . . N 0 . . . 1 no no . . . . -31.609 . 22.561 . -0.103 . -0.275 -0.101 -0.412 3 . 26538 HCS CG CG CG CG . C . . N 0 . . . 1 no no . . . . -30.697 . 21.854 . 0.886 . 0.357 0.485 -1.676 4 . 26538 HCS SD SD SD SD . S . . N 0 . . . 1 no no . . . . -29.170 . 22.857 . 0.998 . -0.412 -0.259 -3.140 5 . 26538 HCS C C C C . C . . N 0 . . . 1 no no . . . . -33.907 . 23.045 . -0.921 . -0.249 -0.050 2.066 6 . 26538 HCS OXT OXT OXT OT1 . O . . N 0 . . . 1 no yes . . . . -34.122 . 23.004 . -2.158 . -1.326 0.536 2.611 7 . 26538 HCS O O O OXT . O . . N 0 . . . 1 no no . . . . -34.375 . 23.924 . -0.164 . 0.219 -1.041 2.573 8 . 26538 HCS H H H HN . H . . N 0 . . . 1 no no . . . . -33.880 . 20.363 . -1.208 . 1.909 -0.765 0.833 9 . 26538 HCS H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -32.299 . 20.074 . -0.688 . 2.169 0.549 -0.074 10 . 26538 HCS HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . -33.444 . 21.687 . 0.696 . 0.219 1.605 0.804 11 . 26538 HCS HB2 HB2 HB2 1HCB . H . . N 0 . . . 1 no no . . . . -31.101 . 22.634 . -1.092 . -0.120 -1.179 -0.395 12 . 26538 HCS HB3 HB3 HB3 2HCB . H . . N 0 . . . 1 no no . . . . -31.688 . 23.639 . 0.167 . -1.344 0.112 -0.409 13 . 26538 HCS HG2 HG2 HG2 1HCG . H . . N 0 . . . 1 no no . . . . -31.177 . 21.670 . 1.875 . 0.202 1.564 -1.693 14 . 26538 HCS HG3 HG3 HG3 2HCG . H . . N 0 . . . 1 no no . . . . -30.505 . 20.787 . 0.624 . 1.426 0.271 -1.679 15 . 26538 HCS HD HD HD HSD . H . . N 0 . . . 1 no no . . . . -28.599 . 22.415 . 1.616 . 0.268 0.375 -4.110 16 . 26538 HCS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -34.678 . 23.666 . -2.550 . -1.726 0.165 3.410 17 . 26538 HCS 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 . 26538 HCS 2 . SING N H no N 2 . 26538 HCS 3 . SING N H2 no N 3 . 26538 HCS 4 . SING CA CB no N 4 . 26538 HCS 5 . SING CA C no N 5 . 26538 HCS 6 . SING CA HCA no N 6 . 26538 HCS 7 . SING CB CG no N 7 . 26538 HCS 8 . SING CB HB2 no N 8 . 26538 HCS 9 . SING CB HB3 no N 9 . 26538 HCS 10 . SING CG SD no N 10 . 26538 HCS 11 . SING CG HG2 no N 11 . 26538 HCS 12 . SING CG HG3 no N 12 . 26538 HCS 13 . SING SD HD no N 13 . 26538 HCS 14 . SING C OXT no N 14 . 26538 HCS 15 . DOUB C O no N 15 . 26538 HCS 16 . SING OXT HXT no N 16 . 26538 HCS stop_ save_ save_chem_comp_PH8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PH8 _Chem_comp.Entry_ID 26538 _Chem_comp.ID PH8 _Chem_comp.Provenance PDB _Chem_comp.Name 5-phenyl-L-norvaline _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PH8 _Chem_comp.PDB_code PH8 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-03-11 _Chem_comp.Modified_date 2015-03-11 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PH8 _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 14 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/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 . _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 yes _Chem_comp.Formula 'C11 H15 N O2' _Chem_comp.Formula_weight 193.242 _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 2N0I _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(O)(=O)C(N)CCCc1ccccc1 SMILES ACDLabs 12.01 26538 PH8 InChI=1S/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1 InChI InChI 1.03 26538 PH8 N[C@@H](CCCc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.385 26538 PH8 N[CH](CCCc1ccccc1)C(O)=O SMILES CACTVS 3.385 26538 PH8 XOQZTHUXZWQXOK-JTQLQIEISA-N InChIKey InChI 1.03 26538 PH8 c1ccc(cc1)CCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 26538 PH8 c1ccc(cc1)CCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 26538 PH8 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-phenyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 26538 PH8 5-phenyl-L-norvaline 'SYSTEMATIC NAME' ACDLabs 12.01 26538 PH8 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 . . . . -4.770 . 4.119 . 2.794 . 3.926 -0.176 0.069 1 . 26538 PH8 N N N N . N . . N 0 . . . 1 no no . . . . -5.922 . 6.202 . 3.438 . 2.439 1.577 0.859 2 . 26538 PH8 O O O O . O . . N 0 . . . 1 no no . . . . -5.041 . 2.978 . 2.419 . 4.620 0.704 -0.382 3 . 26538 PH8 CA CA CA CA . C . . S 0 . . . 1 no no . . . . -5.599 . 5.316 . 2.321 . 2.540 0.140 0.570 4 . 26538 PH8 CB CB CB CB . C . . N 0 . . . 1 no no . . . . -4.832 . 6.089 . 1.239 . 1.513 -0.238 -0.499 5 . 26538 PH8 CG CG CG CG . C . . N 0 . . . 1 yes no . . . . -5.928 . 3.292 . -0.697 . -2.316 -0.212 -0.468 6 . 26538 PH8 CI CI CI CI . C . . N 0 . . . 1 no no . . . . -4.492 . 5.262 . 0.006 . 0.101 -0.034 0.055 7 . 26538 PH8 CJ CJ CJ CJ . C . . N 0 . . . 1 no no . . . . -5.744 . 4.784 . -0.719 . -0.926 -0.412 -1.014 8 . 26538 PH8 CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . -6.268 . 0.533 . -0.658 . -4.867 0.156 0.533 9 . 26538 PH8 CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . -7.044 . 2.727 . -0.102 . -2.949 1.008 -0.621 10 . 26538 PH8 CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -4.984 . 2.455 . -1.273 . -2.960 -1.249 0.180 11 . 26538 PH8 CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . -7.216 . 1.356 . -0.081 . -4.225 1.191 -0.120 12 . 26538 PH8 CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . -5.151 . 1.083 . -1.255 . -4.238 -1.067 0.675 13 . 26538 PH8 HN HN HN HN . H . . N 0 . . . 1 no no . . . . -6.463 . 6.975 . 3.106 . 3.063 1.839 1.608 14 . 26538 PH8 HA HA HA HA . H . . N 0 . . . 1 no no . . . . -6.532 . 4.937 . 1.878 . 2.344 -0.428 1.479 15 . 26538 PH8 HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . -6.400 . -0.539 . -0.642 . -5.863 0.300 0.924 16 . 26538 PH8 HB HB HB HB . H . . N 0 . . . 1 no no . . . . -3.893 . 6.457 . 1.678 . 1.653 0.393 -1.377 17 . 26538 PH8 HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . -5.448 . 6.943 . 0.923 . 1.646 -1.283 -0.778 18 . 26538 PH8 HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . -7.788 . 3.365 . 0.351 . -2.447 1.816 -1.131 19 . 26538 PH8 HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . -4.108 . 2.880 . -1.741 . -2.466 -2.202 0.299 20 . 26538 PH8 HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . -8.091 . 0.928 . 0.386 . -4.716 2.147 -0.232 21 . 26538 PH8 HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . -4.409 . 0.442 . -1.707 . -4.741 -1.877 1.181 22 . 26538 PH8 HI HI HI HI . H . . N 0 . . . 1 no no . . . . -3.904 . 4.386 . 0.316 . -0.039 -0.665 0.933 23 . 26538 PH8 HIA HIA HIA HIA . H . . N 0 . . . 1 no no . . . . -3.896 . 5.879 . -0.683 . -0.032 1.011 0.334 24 . 26538 PH8 HJ HJ HJ HJ . H . . N 0 . . . 1 no no . . . . -5.683 . 5.110 . -1.768 . -0.792 -1.458 -1.293 25 . 26538 PH8 HJA HJA HJA HJA . H . . N 0 . . . 1 no no . . . . -6.619 . 5.248 . -0.241 . -0.785 0.219 -1.892 26 . 26538 PH8 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -3.754 . 4.378 . 3.616 . 4.387 -1.436 0.120 27 . 26538 PH8 HNA HNA HNA HNA . H . . N 0 . . . 1 no yes . . . . -6.448 . 5.697 . 4.122 . 2.617 2.125 0.032 28 . 26538 PH8 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -3.312 . 3.567 . 3.839 . 5.280 -1.590 -0.217 29 . 26538 PH8 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 CA C no N 1 . 26538 PH8 2 . DOUB O C no N 2 . 26538 PH8 3 . SING C OXT no N 3 . 26538 PH8 4 . SING CA N no N 4 . 26538 PH8 5 . SING N HN no N 5 . 26538 PH8 6 . SING N HNA no N 6 . 26538 PH8 7 . SING CB CA no N 7 . 26538 PH8 8 . SING HA CA no N 8 . 26538 PH8 9 . SING CI CB no N 9 . 26538 PH8 10 . SING HBA CB no N 10 . 26538 PH8 11 . SING CB HB no N 11 . 26538 PH8 12 . DOUB CD2 CG yes N 12 . 26538 PH8 13 . SING CJ CG no N 13 . 26538 PH8 14 . SING CG CD1 yes N 14 . 26538 PH8 15 . SING CJ CI no N 15 . 26538 PH8 16 . SING HIA CI no N 16 . 26538 PH8 17 . SING CI HI no N 17 . 26538 PH8 18 . SING HJ CJ no N 18 . 26538 PH8 19 . SING CJ HJA no N 19 . 26538 PH8 20 . DOUB CE2 CZ yes N 20 . 26538 PH8 21 . SING CZ HZ no N 21 . 26538 PH8 22 . SING CZ CE1 yes N 22 . 26538 PH8 23 . DOUB CD1 CE1 yes N 23 . 26538 PH8 24 . SING CD1 HD1 no N 24 . 26538 PH8 25 . SING HD2 CD2 no N 25 . 26538 PH8 26 . SING CD2 CE2 yes N 26 . 26538 PH8 27 . SING CE1 HE1 no N 27 . 26538 PH8 28 . SING HE2 CE2 no N 28 . 26538 PH8 29 . SING OXT HXT no N 29 . 26538 PH8 stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 26538 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 26538 NH2 N SMILES ACDLabs 10.04 26538 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 26538 NH2 [NH2] SMILES CACTVS 3.341 26538 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 26538 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 26538 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26538 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 26538 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26538 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 26538 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 26538 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 26538 NH2 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 HN1 no N 1 . 26538 NH2 2 . SING N HN2 no N 2 . 26538 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26538 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 26538 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26538 _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 'ionic strength' 0 . M 26538 1 pH 7 . pH 26538 1 pressure 1 . atm 26538 1 temperature 298 . K 26538 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 26538 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 26538 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26538 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26538 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26538 _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 spectrometer_1 Bruker Avance . 600 . . . 26538 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 26538 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26538 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26538 _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 internal direct 1 . . . . . 26538 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26538 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-1H NOESY' . . . 26538 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 HIS HA H 1 4.050 0.013 1 1 . . . A 1 HIS HA . 26538 1 2 . 1 1 2 2 KCY HA H 1 4.270 0.013 1 1 . . . A 2 KCY HA . 26538 1 3 . 1 1 2 2 KCY HN H 1 8.660 0.013 1 1 . . . A 2 KCY HN . 26538 1 4 . 1 1 3 3 GLU H H 1 8.140 0.013 1 1 . . . A 3 GLU H . 26538 1 5 . 1 1 3 3 GLU HA H 1 4.060 0.013 1 1 . . . A 3 GLU HA . 26538 1 6 . 1 1 4 4 GLY H H 1 8.620 0.013 1 1 . . . A 4 GLY H . 26538 1 7 . 1 1 4 4 GLY HA2 H 1 3.810 0.013 1 1 . . . A 4 GLY HA2 . 26538 1 8 . 1 1 4 4 GLY HA3 H 1 3.810 0.013 1 1 . . . A 4 GLY HA3 . 26538 1 9 . 1 1 5 5 HCS H H 1 7.610 0.013 1 1 . . . A 5 HCS H . 26538 1 10 . 1 1 5 5 HCS HCA H 1 4.400 0.013 1 1 . . . A 5 HCS HCA . 26538 1 11 . 1 1 6 6 PHE H H 1 8.380 0.013 1 1 . . . A 6 PHE H . 26538 1 12 . 1 1 7 7 THR H H 1 7.430 0.013 1 1 . . . A 7 THR H . 26538 1 13 . 1 1 7 7 THR HA H 1 4.040 0.013 1 1 . . . A 7 THR HA . 26538 1 14 . 1 1 8 8 SER H H 1 7.810 0.013 1 1 . . . A 8 SER H . 26538 1 15 . 1 1 8 8 SER HA H 1 4.190 0.013 1 1 . . . A 8 SER HA . 26538 1 16 . 1 1 9 9 ASP H H 1 7.960 0.013 1 1 . . . A 9 ASP H . 26538 1 17 . 1 1 9 9 ASP HA H 1 4.390 0.013 1 1 . . . A 9 ASP HA . 26538 1 18 . 1 1 10 10 PHE H H 1 7.730 0.013 1 1 . . . A 10 PHE H . 26538 1 19 . 1 1 10 10 PHE HA H 1 4.410 0.013 1 1 . . . A 10 PHE HA . 26538 1 20 . 1 1 11 11 PH8 HA H 1 4.150 0.013 1 1 . . . A 11 PH8 HA . 26538 1 21 . 1 1 11 11 PH8 HN H 1 7.680 0.013 1 1 . . . A 11 PH8 HN . 26538 1 stop_ save_