data_PSW # _chem_comp.id PSW _chem_comp.name "3-(SULFANYLSELANYL)-L-ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2 S Se" _chem_comp.mon_nstd_parent_comp_id SEC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-07 _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 200.118 _chem_comp.one_letter_code U _chem_comp.three_letter_code PSW _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 2WPN _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 PSW N N N 0 1 N N N Y Y N 3.870 2.883 16.877 1.567 1.673 -0.425 N PSW 1 PSW C C C 0 1 N N N Y N Y 4.303 0.643 17.468 2.833 -0.357 0.002 C PSW 2 PSW O O O 0 1 N N N Y N Y 3.627 0.535 18.509 3.501 -0.067 -0.962 O PSW 3 PSW CA CA C 0 1 N N R Y N N 4.976 1.905 17.071 1.552 0.386 0.283 CA PSW 4 PSW CB CB C 0 1 N N N N N N 6.175 2.088 18.015 0.363 -0.448 -0.200 CB PSW 5 PSW SE SE SE 0 0 N N N N N N 5.734 3.083 19.639 -1.308 0.442 0.307 SE PSW 6 PSW SD SD S 0 1 N N N N N N 7.583 4.027 20.100 -2.801 -0.967 -0.509 SD PSW 7 PSW OXT OXT O 0 1 N Y N Y N Y 4.457 -0.333 16.587 3.232 -1.341 0.823 OXT PSW 8 PSW H HN1 H 0 1 N N N Y Y N 3.459 3.102 17.762 2.305 2.267 -0.078 HN1 PSW 9 PSW H2 HN2 H 0 1 N Y N Y Y N 4.232 3.718 16.462 1.651 1.537 -1.421 HN2 PSW 10 PSW HA HA H 0 1 N N N Y N N 5.507 2.000 16.112 1.461 0.561 1.355 HA PSW 11 PSW HXT HXT H 0 1 N Y N Y N Y 3.979 -1.101 16.878 4.060 -1.788 0.602 HXT PSW 12 PSW HB1C HB1C H 0 0 N N N N N N 6.536 1.092 18.309 0.407 -0.548 -1.285 HB1C PSW 13 PSW HB2C HB2C H 0 0 N N N N N N 6.936 2.667 17.471 0.402 -1.436 0.258 HB2C PSW 14 PSW HD HD H 0 1 N N N N N N 8.257 4.220 19.005 -3.972 -0.391 -0.181 HD PSW 15 # 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 PSW N CA SING N N 1 PSW C O DOUB N N 2 PSW C CA SING N N 3 PSW C OXT SING N N 4 PSW CA CB SING N N 5 PSW CB SE SING N N 6 PSW SE SD SING N N 7 PSW N H SING N N 8 PSW N H2 SING N N 9 PSW CA HA SING N N 10 PSW OXT HXT SING N N 11 PSW CB HB1C SING N N 12 PSW CB HB2C SING N N 13 PSW SD HD SING N N 14 # 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 PSW SMILES ACDLabs 10.04 "O=C(O)C(N)C[Se]S" PSW SMILES_CANONICAL CACTVS 3.352 "N[C@@H](C[Se]S)C(O)=O" PSW SMILES CACTVS 3.352 "N[CH](C[Se]S)C(O)=O" PSW SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C([C@@H](C(=O)O)N)[Se]S" PSW SMILES "OpenEye OEToolkits" 1.6.1 "C(C(C(=O)O)N)[Se]S" PSW InChI InChI 1.03 "InChI=1S/C3H7NO2SSe/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" PSW InChIKey InChI 1.03 SPXWFQKISDCWEH-REOHCLBHSA-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 PSW "SYSTEMATIC NAME" ACDLabs 10.04 "3-(sulfanylselanyl)-L-alanine" PSW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-amino-3-sulfanylselanyl-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 PSW "Create component" 2009-08-07 EBI PSW "Modify descriptor" 2011-06-04 RCSB PSW "Modify parent residue" 2014-01-20 EBI PSW "Modify one letter code" 2014-01-20 EBI PSW "Modify one letter code" 2014-01-31 EBI PSW "Modify one letter code" 2019-04-15 EBI PSW "Modify backbone" 2023-11-03 PDBE #