data_CSK # _chem_comp.id CSK _chem_comp.name "S-(methylselanyl)-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2 S Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-30 _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 214.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CSK _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 4AGI _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 CSK N N N 0 1 N N N Y Y N 36.004 60.151 54.894 0.957 1.068 0.760 N CSK 1 CSK CA CA C 0 1 N N R Y N N 34.869 60.894 55.377 1.729 -0.158 0.518 CA CSK 2 CSK C C C 0 1 N N N Y N Y 34.959 62.285 54.779 3.107 0.204 0.028 C CSK 3 CSK O O O 0 1 N N N Y N Y 35.735 62.604 53.859 3.312 1.295 -0.448 O CSK 4 CSK CB CB C 0 1 N N N N N N 34.960 60.945 56.880 1.019 -1.008 -0.538 CB CSK 5 CSK SG SG S 0 1 N N N N N N 34.734 59.296 57.625 -0.641 -1.443 0.052 SG CSK 6 CSK SE SE SE 0 0 N N N N N N 32.818 58.885 57.459 -1.765 0.444 -0.189 SE CSK 7 CSK CM CM C 0 1 N N N N N N 32.955 57.521 56.091 -3.536 -0.090 0.461 CM CSK 8 CSK OXT OXT O 0 1 N Y N Y N Y 33.730 63.014 55.104 4.107 -0.687 0.120 OXT CSK 9 CSK H HN1 H 0 1 N N N Y Y N 35.980 59.224 55.268 1.371 1.616 1.499 HN1 CSK 10 CSK H2 HN2 H 0 1 N Y N Y Y N 35.974 60.108 53.895 0.868 1.612 -0.086 HN2 CSK 11 CSK HA HA H 0 1 N N N Y N N 33.926 60.416 55.073 1.810 -0.725 1.445 HA CSK 12 CSK HB1C HB1C H 0 0 N N N N N N 35.950 61.332 57.164 0.937 -0.441 -1.466 HB1C CSK 13 CSK HB2C HB2C H 0 0 N N N N N N 34.179 61.619 57.262 1.591 -1.918 -0.718 HB2C CSK 14 CSK HXT HXT H 0 1 N Y N Y N Y 33.631 63.749 54.510 4.974 -0.409 -0.208 HXT CSK 15 CSK HM1C HM1C H 0 0 N N N N N N 31.951 57.145 55.845 -3.917 -0.905 -0.154 HM1C CSK 16 CSK HM2C HM2C H 0 0 N N N N N N 33.416 57.951 55.190 -3.458 -0.421 1.496 HM2C CSK 17 CSK HM3C HM3C H 0 0 N N N N N N 33.576 56.692 56.461 -4.216 0.759 0.401 HM3C CSK 18 # 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 CSK N CA SING N N 1 CSK CA C SING N N 2 CSK CA CB SING N N 3 CSK C O DOUB N N 4 CSK C OXT SING N N 5 CSK CB SG SING N N 6 CSK SG SE SING N N 7 CSK SE CM SING N N 8 CSK N H SING N N 9 CSK N H2 SING N N 10 CSK CA HA SING N N 11 CSK CB HB1C SING N N 12 CSK CB HB2C SING N N 13 CSK OXT HXT SING N N 14 CSK CM HM1C SING N N 15 CSK CM HM2C SING N N 16 CSK CM HM3C SING N N 17 # 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 CSK SMILES ACDLabs 12.01 "O=C(O)C(N)CS[Se]C" CSK InChI InChI 1.03 "InChI=1S/C4H9NO2SSe/c1-9-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" CSK InChIKey InChI 1.03 ZDHAKDUTQCFEKA-VKHMYHEASA-N CSK SMILES_CANONICAL CACTVS 3.370 "C[Se]SC[C@H](N)C(O)=O" CSK SMILES CACTVS 3.370 "C[Se]SC[CH](N)C(O)=O" CSK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[Se]SC[C@@H](C(=O)O)N" CSK SMILES "OpenEye OEToolkits" 1.7.6 "C[Se]SCC(C(=O)O)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 CSK "SYSTEMATIC NAME" ACDLabs 12.01 "S-(methylselanyl)-L-cysteine" CSK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-3-methylselanylsulfanyl-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 CSK "Create component" 2012-01-30 EBI CSK "Initial release" 2013-02-01 RCSB CSK "Other modification" 2014-05-23 EBI CSK "Modify backbone" 2023-11-03 PDBE #