data_SYS # _chem_comp.id SYS _chem_comp.name "3-[(2-amino-2-oxoethyl)selanyl]-L-alanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O3 Se" _chem_comp.mon_nstd_parent_comp_id SEC _chem_comp.pdbx_synonyms "L-(Se-carboxamidomethyl)selenocysteine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-17 _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 225.104 _chem_comp.one_letter_code U _chem_comp.three_letter_code SYS _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 3BOG _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 SYS N N N 0 1 N N N Y Y N -2.910 6.644 -0.026 2.194 1.605 -0.533 N SYS 1 SYS CA CA C 0 1 N N R Y N N -3.975 6.366 0.911 2.180 0.356 0.240 CA SYS 2 SYS CB CB C 0 1 N N N N N N -3.545 6.808 2.330 0.995 -0.505 -0.203 CB SYS 3 SYS SE SE SE 0 0 N N N N N N -4.974 6.914 3.757 -0.680 0.406 0.252 SE SYS 4 SYS C C C 0 1 N N N Y N Y -5.241 7.062 0.613 3.464 -0.396 0.003 C SYS 5 SYS O O O 0 1 N N N Y N Y -5.241 8.232 0.234 4.135 -0.154 -0.973 O SYS 6 SYS H HN H 0 1 N N N Y Y N -3.287 6.708 -0.950 2.282 1.418 -1.521 HN SYS 7 SYS H2 HNA H 0 1 N Y N Y Y N -2.471 7.509 0.216 1.372 2.158 -0.341 HNA SYS 8 SYS HA HA H 0 1 N N N Y N N -4.153 5.283 0.835 2.085 0.587 1.301 HA SYS 9 SYS HB HB H 0 1 N N N N N N -2.801 6.077 2.679 1.043 -0.661 -1.280 HB SYS 10 SYS HBA HBA H 0 1 N N N N N N -3.190 7.842 2.208 1.035 -1.467 0.306 HBA SYS 11 SYS OXT O2 O 0 1 N Y N Y N Y -6.178 6.538 0.729 3.863 -1.334 0.876 O2 SYS 12 SYS C4 C4 C 0 1 N N N N N N -5.328 7.517 5.545 -1.998 -0.885 -0.410 C4 SYS 13 SYS C5 C5 C 0 1 N N N N N N -6.858 7.678 5.616 -3.388 -0.362 -0.151 C5 SYS 14 SYS N2 N2 N 0 1 N N N N N N -7.684 7.377 4.438 -4.461 -1.086 -0.524 N2 SYS 15 SYS O3 O3 O 0 1 N N N N N N -7.650 8.025 6.477 -3.540 0.711 0.394 O3 SYS 16 SYS H6 H6 H 0 1 N N N N N N -4.974 6.784 6.285 -1.859 -1.030 -1.481 H6 SYS 17 SYS H7 H7 H 0 1 N N N N N N -4.805 8.457 5.773 -1.866 -1.836 0.105 H7 SYS 18 SYS H8 H8 H 0 1 N N N N N N -8.632 7.548 4.706 -4.339 -1.944 -0.960 H8 SYS 19 SYS H9 H9 H 0 1 N N N N N N -7.362 7.063 3.545 -5.355 -0.749 -0.357 H9 SYS 20 SYS HXT H10 H 0 1 N Y N Y N Y -6.896 7.117 0.500 4.693 -1.790 0.681 H10 SYS 21 # 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 SYS N CA SING N N 1 SYS N H SING N N 2 SYS N H2 SING N N 3 SYS CA CB SING N N 4 SYS CA C SING N N 5 SYS CA HA SING N N 6 SYS CB SE SING N N 7 SYS CB HB SING N N 8 SYS CB HBA SING N N 9 SYS C O DOUB N N 10 SYS C OXT SING N N 11 SYS SE C4 SING N N 12 SYS C4 C5 SING N N 13 SYS C5 N2 SING N N 14 SYS C5 O3 DOUB N N 15 SYS C4 H6 SING N N 16 SYS C4 H7 SING N N 17 SYS N2 H8 SING N N 18 SYS N2 H9 SING N N 19 SYS OXT HXT SING N N 20 # 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 SYS SMILES ACDLabs 10.04 "O=C(O)C(N)C[Se]CC(=O)N" SYS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C[Se]CC(N)=O)C(O)=O" SYS SMILES CACTVS 3.341 "N[CH](C[Se]CC(N)=O)C(O)=O" SYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[Se]CC(=O)N" SYS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)[Se]CC(=O)N" SYS InChI InChI 1.03 "InChI=1S/C5H10N2O3Se/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" SYS InChIKey InChI 1.03 PLYPJHVEADBROH-VKHMYHEASA-N # 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 SYS "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(2-amino-2-oxoethyl)selanyl]-L-alanine" SYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-amino-2-oxo-ethyl)selanyl-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 SYS "Create component" 2008-09-17 RCSB SYS "Modify descriptor" 2011-06-04 RCSB SYS "Modify parent residue" 2017-09-29 RCSB SYS "Modify synonyms" 2020-06-05 PDBE SYS "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SYS _pdbx_chem_comp_synonyms.name "L-(Se-carboxamidomethyl)selenocysteine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #