data_T9E # _chem_comp.id T9E _chem_comp.name Selenothreonine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2 Se" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-17 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 182.080 _chem_comp.one_letter_code T _chem_comp.three_letter_code T9E _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6FRJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal T9E N N1 N 0 1 N N N Y Y N 18.363 11.375 4.554 -0.814 1.426 1.382 NAU T9E 1 T9E CA C1 C 0 1 N N R Y N N 18.971 10.636 3.421 -1.045 1.058 -0.022 CAV T9E 2 T9E CB C2 C 0 1 N N R N N N 18.607 11.296 2.064 0.299 0.870 -0.728 CAY T9E 3 T9E CG2 C3 C 0 1 N N N N N N 17.087 11.494 1.881 1.145 2.134 -0.560 CAZ T9E 4 T9E SEG SE1 SE 0 0 N N N N N N 19.594 12.999 1.826 1.242 -0.657 0.059 SEBA T9E 5 T9E C C4 C 0 1 N N N Y N Y 20.522 10.476 3.541 -1.829 -0.228 -0.082 CAW T9E 6 T9E O O1 O 0 1 N N N Y N Y 21.144 9.957 2.612 -1.854 -0.965 0.875 OAX T9E 7 T9E H H1 H 0 1 N N N Y Y N 18.612 10.931 5.414 -1.685 1.619 1.853 H1 T9E 8 T9E H2 H2 H 0 1 N Y N Y Y N 18.699 12.317 4.556 -0.294 0.707 1.862 H2 T9E 9 T9E HA H4 H 0 1 N N N Y N N 18.544 9.622 3.411 -1.608 1.850 -0.517 H4 T9E 10 T9E HB H5 H 0 1 N N N N N N 18.976 10.651 1.253 0.129 0.685 -1.789 H5 T9E 11 T9E HG21 H6 H 0 0 N N N N N N 16.572 10.532 2.020 2.102 2.000 -1.063 H6 T9E 12 T9E HG22 H7 H 0 0 N N N N N N 16.719 12.217 2.624 0.620 2.983 -0.998 H7 T9E 13 T9E HG23 H8 H 0 0 N N N N N N 16.886 11.875 0.869 1.314 2.319 0.501 H8 T9E 14 T9E HG1 H9 H 0 1 N N N N N N 21.023 12.763 2.008 2.552 -0.667 -0.788 H9 T9E 15 T9E OXT O2 O 0 1 N Y N Y N Y 21.130 10.898 4.677 -2.499 -0.554 -1.198 O1 T9E 16 T9E HXT H3 H 0 1 N Y N Y N Y 22.063 10.727 4.620 -2.987 -1.389 -1.189 H3 T9E 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal T9E SEG CB SING N N 1 T9E CG2 CB SING N N 2 T9E CB CA SING N N 3 T9E O C DOUB N N 4 T9E CA C SING N N 5 T9E CA N SING N N 6 T9E N H SING N N 7 T9E N H2 SING N N 8 T9E CA HA SING N N 9 T9E CB HB SING N N 10 T9E CG2 HG21 SING N N 11 T9E CG2 HG22 SING N N 12 T9E CG2 HG23 SING N N 13 T9E SEG HG1 SING N N 14 T9E C OXT SING N N 15 T9E OXT HXT SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor T9E InChI InChI 1.03 "InChI=1S/C4H9NO2Se/c1-2(8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1" T9E InChIKey InChI 1.03 JNJFWLDLBXCFFB-GBXIJSLDSA-N T9E SMILES_CANONICAL CACTVS 3.385 "C[C@@H]([SeH])[C@H](N)C(O)=O" T9E SMILES CACTVS 3.385 "C[CH]([SeH])[CH](N)C(O)=O" T9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]([C@@H](C(=O)O)N)[SeH]" T9E SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C(=O)O)N)[SeH]" # _pdbx_chem_comp_identifier.comp_id T9E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R})-2-azanyl-3-selanyl-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T9E "Create component" 2018-02-17 EBI T9E "Initial release" 2019-02-20 RCSB T9E "Modify backbone" 2023-11-03 PDBE #