data_SE7 # _chem_comp.id SE7 _chem_comp.name "2-AMINO-3-SELENINO-PROPIONIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O4 Se" _chem_comp.mon_nstd_parent_comp_id SEC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-19 _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 200.052 _chem_comp.one_letter_code U _chem_comp.three_letter_code SE7 _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 1SEL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 SE7 N N N 0 1 N N N Y Y N 36.615 14.762 20.641 1.346 1.693 0.477 N SE7 1 SE7 CA CA C 0 1 N N R Y N N 37.691 14.867 19.682 1.375 0.226 0.404 CA SE7 2 SE7 C C C 0 1 N N N Y N Y 37.465 13.954 18.481 2.738 -0.228 -0.050 C SE7 3 SE7 O O O 0 1 N N N Y N Y 38.149 14.128 17.464 3.470 0.542 -0.626 O SE7 4 SE7 CB CB C 0 1 N N N N N N 39.048 14.470 20.318 0.319 -0.256 -0.593 CB SE7 5 SE7 SEG SEG SE 0 0 N N N N N N 39.496 15.034 22.066 -1.467 0.195 0.078 SEG SE7 6 SE7 OD1 OD1 O 0 1 N N N N N N 41.012 14.416 22.494 -1.656 -0.892 1.172 OD1 SE7 7 SE7 OD2 OD2 O 0 1 N N N N N N 38.318 14.272 23.020 -2.510 -0.463 -1.247 OD2 SE7 8 SE7 OXT OXT O 0 1 N Y N Y N Y 36.602 12.934 18.626 3.139 -1.487 0.185 OXT SE7 9 SE7 H HN1 H 0 1 N N N Y Y N 36.795 15.372 21.413 1.540 2.104 -0.424 H SE7 10 SE7 H2 HN2 H 0 1 N Y N Y Y N 35.753 15.022 20.205 0.463 2.020 0.841 H2 SE7 11 SE7 HA HA H 0 1 N N N Y N N 37.768 15.904 19.324 1.162 -0.191 1.388 HA SE7 12 SE7 HB2 HB1 H 0 1 N N N N N N 39.083 13.371 20.324 0.479 0.231 -1.555 HB2 SE7 13 SE7 HB3 HB2 H 0 1 N N N N N N 39.833 14.858 19.652 0.400 -1.336 -0.714 HB3 SE7 14 SE7 HD2 HD2 H 0 1 N N N N N N 38.736 13.651 23.605 -3.457 -0.337 -1.101 HD2 SE7 15 SE7 HXT HXT H 0 1 N Y N Y N Y 36.612 12.396 17.843 4.022 -1.731 -0.125 HXT SE7 16 # 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 SE7 N CA SING N N 1 SE7 N H SING N N 2 SE7 N H2 SING N N 3 SE7 CA C SING N N 4 SE7 CA CB SING N N 5 SE7 CA HA SING N N 6 SE7 C O DOUB N N 7 SE7 C OXT SING N N 8 SE7 CB SEG SING N N 9 SE7 CB HB2 SING N N 10 SE7 CB HB3 SING N N 11 SE7 SEG OD1 DOUB N N 12 SE7 SEG OD2 SING N N 13 SE7 OD2 HD2 SING N N 14 SE7 OXT HXT SING N N 15 # 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 SE7 SMILES ACDLabs 12.01 "O=C(O)C(N)C[Se](=O)O" SE7 InChI InChI 1.03 "InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1" SE7 InChIKey InChI 1.03 CNQFMZMZJWKKEH-REOHCLBHSA-N SE7 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[Se](O)=O)C(O)=O" SE7 SMILES CACTVS 3.385 "N[CH](C[Se](O)=O)C(O)=O" SE7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](C(=O)O)N)[Se](=O)O" SE7 SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)N)[Se](=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier SE7 "SYSTEMATIC NAME" ACDLabs 12.01 3-selenino-L-alanine SE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-3-selenino-propanoic 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 SE7 "Create component" 2013-12-19 RCSB SE7 "Initial release" 2013-12-25 RCSB SE7 "Modify parent residue" 2017-09-29 RCSB SE7 "Modify backbone" 2023-11-03 PDBE #