data_85F # _chem_comp.id 85F _chem_comp.name "(2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms L-Lanthionine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 208.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 85F _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 5XEM _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.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 85F N N1 N 0 1 N N N 27.571 53.847 46.457 2.814 1.325 -1.079 N 85F 1 85F CA C1 C 0 1 N N R 27.879 55.209 46.942 2.714 0.477 0.117 CA 85F 2 85F CB C2 C 0 1 N N N 27.909 55.237 48.486 1.418 -0.334 0.061 CB 85F 3 85F SG S1 S 0 1 N N N 26.314 55.054 49.246 -0.000 0.795 0.001 SG 85F 4 85F CD C3 C 0 1 N N N 26.573 55.240 51.024 -1.418 -0.334 -0.061 CD 85F 5 85F CE C4 C 0 1 N N R 27.515 54.183 51.659 -2.714 0.477 -0.117 CE 85F 6 85F NZ2 N2 N 0 1 N N N 27.136 52.816 51.278 -2.814 1.323 1.080 NZ2 85F 7 85F CZ1 C5 C 0 1 N N N 27.398 54.322 53.201 -3.892 -0.461 -0.168 CZ1 85F 8 85F OH1 O1 O 0 1 N N N 27.958 53.408 53.877 -4.242 -1.036 -1.329 OH1 85F 9 85F OH2 O2 O 0 1 N N N 26.767 55.288 53.715 -4.522 -0.695 0.836 OH2 85F 10 85F C C6 C 0 1 N N N 29.201 55.700 46.393 3.892 -0.461 0.167 C 85F 11 85F OXT O3 O 0 1 N Y N 29.596 55.188 45.334 4.522 -0.694 -0.837 OXT 85F 12 85F O O4 O 0 1 N N N 29.782 56.621 47.020 4.242 -1.038 1.328 O 85F 13 85F H1 H1 H 0 1 N N N 26.694 53.549 46.834 3.629 1.918 -1.035 H1 85F 14 85F H2 H2 H 0 1 N N N 27.519 53.853 45.458 2.818 0.766 -1.919 H2 85F 15 85F H4 H4 H 0 1 N N N 27.087 55.894 46.605 2.711 1.105 1.008 H4 85F 16 85F H5 H5 H 0 1 N N N 28.554 54.416 48.834 1.421 -0.962 -0.830 H5 85F 17 85F H6 H6 H 0 1 N N N 28.336 56.199 48.806 1.345 -0.963 0.948 H6 85F 18 85F H7 H7 H 0 1 N N N 27.005 56.235 51.205 -1.345 -0.962 -0.949 H7 85F 19 85F H8 H8 H 0 1 N N N 25.595 55.169 51.522 -1.421 -0.963 0.829 H8 85F 20 85F H9 H9 H 0 1 N N N 28.551 54.392 51.354 -2.711 1.106 -1.007 H9 85F 21 85F H10 H10 H 0 1 N N N 27.763 52.165 51.705 -3.629 1.917 1.037 H10 85F 22 85F H11 H11 H 0 1 N N N 26.203 52.631 51.586 -2.818 0.763 1.919 H11 85F 23 85F H13 H13 H 0 1 N N N 27.824 53.572 54.803 -5.005 -1.630 -1.312 H13 85F 24 85F H14 H14 H 0 1 N N N 30.575 56.868 46.558 5.005 -1.632 1.311 H14 85F 25 # # 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 85F OXT C DOUB N N 1 85F C CA SING N N 2 85F C O SING N N 3 85F N CA SING N N 4 85F CA CB SING N N 5 85F CB SG SING N N 6 85F SG CD SING N N 7 85F CD CE SING N N 8 85F NZ2 CE SING N N 9 85F CE CZ1 SING N N 10 85F CZ1 OH2 DOUB N N 11 85F CZ1 OH1 SING N N 12 85F N H1 SING N N 13 85F N H2 SING N N 14 85F CA H4 SING N N 15 85F CB H5 SING N N 16 85F CB H6 SING N N 17 85F CD H7 SING N N 18 85F CD H8 SING N N 19 85F CE H9 SING N N 20 85F NZ2 H10 SING N N 21 85F NZ2 H11 SING N N 22 85F OH1 H13 SING N N 23 85F O H14 SING N N 24 # # 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 85F InChI InChI 1.03 "InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" 85F InChIKey InChI 1.03 DWPCPZJAHOETAG-IMJSIDKUSA-N 85F SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O" 85F SMILES CACTVS 3.385 "N[CH](CSC[CH](N)C(O)=O)C(O)=O" 85F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N" 85F SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C(=O)O)N)SCC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 85F _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-3-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-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 85F "Create component" 2017-04-20 PDBJ 85F "Initial release" 2018-04-11 RCSB 85F "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 85F _pdbx_chem_comp_synonyms.name L-Lanthionine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##