data_ECX # _chem_comp.id ECX _chem_comp.name S-ethyl-L-cysteine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-28 _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 149.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECX _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 3JW9 _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 ECX C C C 0 1 N N N Y N Y 10.848 17.337 13.952 -2.402 0.258 -0.030 C ECX 1 ECX N N N 0 1 N N N Y Y N 9.458 17.301 11.903 -1.044 -1.752 0.122 N ECX 2 ECX O O O 0 1 N N N Y N Y 11.953 17.832 14.266 -3.033 -0.311 -0.889 O ECX 3 ECX CA CA C 0 1 N N R Y N N 10.668 16.772 12.527 -1.099 -0.323 0.458 CA ECX 4 ECX CB CB C 0 1 N N N N N N 11.821 17.025 11.526 0.067 0.404 -0.215 CB ECX 5 ECX SC SC S 0 1 N N N N N N 12.076 18.765 11.037 1.635 -0.294 0.371 SC ECX 6 ECX CD CD C 0 1 N N N N N N 13.078 18.521 9.518 2.876 0.680 -0.524 CD ECX 7 ECX CE CE C 0 1 N N N N N N 13.294 19.844 8.776 4.276 0.205 -0.132 CE ECX 8 ECX OXT OXT O 0 1 N Y N Y N Y 9.864 17.244 14.721 -2.859 1.409 0.487 OXT ECX 9 ECX H H H 0 1 N N N Y Y N 9.364 16.921 10.983 -1.766 -2.265 0.606 H ECX 10 ECX H2 H2 H 0 1 N Y N Y Y N 8.662 17.047 12.452 -1.108 -1.892 -0.875 H2 ECX 11 ECX HA HA H 0 1 N N N Y N N 10.628 15.688 12.710 -1.029 -0.200 1.538 HA ECX 12 ECX HB2 HB2 H 0 1 N N N N N N 12.751 16.675 11.998 -0.004 0.282 -1.296 HB2 ECX 13 ECX HB3 HB3 H 0 1 N N N N N N 11.596 16.455 10.612 0.026 1.465 0.034 HB3 ECX 14 ECX HD HD H 0 1 N N N N N N 14.057 18.107 9.800 2.735 0.551 -1.597 HD ECX 15 ECX HDA HDA H 0 1 N N N N N N 12.551 17.822 8.852 2.764 1.734 -0.267 HDA ECX 16 ECX HE HE H 0 1 N N N N N N 13.896 19.665 7.873 4.417 0.334 0.941 HE ECX 17 ECX HEA HEA H 0 1 N N N N N N 12.320 20.266 8.489 4.387 -0.848 -0.389 HEA ECX 18 ECX HEB HEB H 0 1 N N N N N N 13.821 20.551 9.433 5.022 0.791 -0.670 HEB ECX 19 ECX HXT HXT H 0 1 N Y N Y N Y 10.090 17.605 15.570 -3.697 1.744 0.140 HXT ECX 20 # 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 ECX C O DOUB N N 1 ECX C CA SING N N 2 ECX C OXT SING N N 3 ECX N CA SING N N 4 ECX N H SING N N 5 ECX N H2 SING N N 6 ECX CA CB SING N N 7 ECX CA HA SING N N 8 ECX CB SC SING N N 9 ECX CB HB2 SING N N 10 ECX CB HB3 SING N N 11 ECX SC CD SING N N 12 ECX CD CE SING N N 13 ECX CD HD SING N N 14 ECX CD HDA SING N N 15 ECX CE HE SING N N 16 ECX CE HEA SING N N 17 ECX CE HEB SING N N 18 ECX OXT HXT SING N N 19 # 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 ECX SMILES ACDLabs 11.02 "O=C(O)C(N)CSCC" ECX SMILES_CANONICAL CACTVS 3.352 "CCSC[C@H](N)C(O)=O" ECX SMILES CACTVS 3.352 "CCSC[CH](N)C(O)=O" ECX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCSC[C@@H](C(=O)O)N" ECX SMILES "OpenEye OEToolkits" 1.7.0 "CCSCC(C(=O)O)N" ECX InChI InChI 1.03 "InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" ECX InChIKey InChI 1.03 ULXKXLZEOGLCRJ-BYPYZUCNSA-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 ECX "SYSTEMATIC NAME" ACDLabs 11.02 S-ethyl-L-cysteine ECX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-azanyl-3-ethylsulfanyl-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 ECX "Create component" 2009-09-28 RCSB ECX "Modify descriptor" 2011-06-04 RCSB ECX "Modify backbone" 2023-11-03 PDBE #