data_FEM # _chem_comp.id FEM _chem_comp.name "N-(2-FERROCENYLETHYL)MALEIMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 Fe N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-26 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 311.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FEM _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 1GJM _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.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 FEM FE FE FE 0 0 N N N 39.188 17.553 97.332 39.188 17.553 97.332 FE FEM 1 FEM C1 C1 C 0 1 N N N 37.190 18.121 97.424 37.190 18.121 97.424 C1 FEM 2 FEM C2 C2 C 0 1 N N N 37.408 17.373 96.264 37.408 17.373 96.264 C2 FEM 3 FEM C3 C3 C 0 1 N N S 37.851 16.106 96.644 37.851 16.106 96.644 C3 FEM 4 FEM C4 C4 C 0 1 N N N 37.906 16.069 98.043 37.906 16.069 98.043 C4 FEM 5 FEM C5 C5 C 0 1 N N N 37.499 17.312 98.525 37.499 17.312 98.525 C5 FEM 6 FEM C6 C6 C 0 1 N N N 41.193 16.985 97.253 41.193 16.985 97.253 C6 FEM 7 FEM C7 C7 C 0 1 N N N 40.970 17.735 98.408 40.970 17.735 98.408 C7 FEM 8 FEM C8 C8 C 0 1 N N N 40.529 19.002 98.020 40.529 19.002 98.020 C8 FEM 9 FEM C9 C9 C 0 1 N N N 40.480 19.036 96.625 40.480 19.036 96.625 C9 FEM 10 FEM C10 C10 C 0 1 N N N 40.890 17.788 96.150 40.890 17.788 96.150 C10 FEM 11 FEM C11 C11 C 0 1 N N N 36.620 19.537 97.484 36.620 19.537 97.484 C11 FEM 12 FEM C12 C12 C 0 1 N N N 35.077 19.495 97.431 35.077 19.495 97.431 C12 FEM 13 FEM N13 N13 N 0 1 N N N 34.551 20.830 97.698 34.551 20.830 97.698 N13 FEM 14 FEM C14 C14 C 0 1 N N N 34.125 21.670 96.747 34.125 21.670 96.747 C14 FEM 15 FEM C15 C15 C 0 1 N N N 33.560 22.914 97.380 33.560 22.914 97.380 C15 FEM 16 FEM C16 C16 C 0 1 N N N 34.005 22.769 98.866 34.005 22.769 98.866 C16 FEM 17 FEM C17 C17 C 0 1 N N N 34.458 21.339 98.948 34.458 21.339 98.948 C17 FEM 18 FEM O18 O18 O 0 1 N N N 34.152 21.477 95.549 34.152 21.477 95.549 O18 FEM 19 FEM O19 O19 O 0 1 N N N 34.699 20.757 100.004 34.699 20.757 100.004 O19 FEM 20 FEM H2 H2 H 0 1 N N N 37.480 17.790 95.248 37.480 17.790 95.248 H2 FEM 21 FEM H3 H3 H 0 1 N N N 38.327 15.374 95.974 38.327 15.374 95.975 H3 FEM 22 FEM H4 H4 H 0 1 N N N 38.432 15.303 98.632 38.431 15.303 98.632 H4 FEM 23 FEM H5 H5 H 0 1 N N N 37.649 17.674 99.553 37.649 17.674 99.553 H5 FEM 24 FEM H6 H6 H 0 1 N N N 41.323 15.893 97.223 41.323 15.893 97.223 H6 FEM 25 FEM H7 H7 H 0 1 N N N 40.893 17.323 99.425 40.893 17.323 99.425 H7 FEM 26 FEM H8 H8 H 0 1 N N N 40.052 19.736 98.686 40.052 19.736 98.686 H8 FEM 27 FEM H9 H9 H 0 1 N N N 39.960 19.800 96.029 39.960 19.800 96.029 H9 FEM 28 FEM H10 H10 H 0 1 N N N 40.746 17.423 95.122 40.746 17.423 95.122 H10 FEM 29 FEM H111 H111 H 0 0 N N N 36.938 20.017 98.421 36.938 20.017 98.421 H111 FEM 30 FEM H112 H112 H 0 0 N N N 36.997 20.117 96.629 36.997 20.117 96.629 H112 FEM 31 FEM H121 H121 H 0 0 N N N 34.752 19.164 96.434 34.752 19.164 96.434 H121 FEM 32 FEM H122 H122 H 0 0 N N N 34.702 18.793 98.190 34.702 18.793 98.190 H122 FEM 33 FEM H151 H151 H 0 0 N N N 33.986 23.820 96.924 33.986 23.820 96.924 H151 FEM 34 FEM H152 H152 H 0 0 N N N 32.464 22.941 97.294 32.464 22.941 97.294 H152 FEM 35 FEM H161 H161 H 0 0 N N N 34.829 23.458 99.100 34.829 23.458 99.100 H161 FEM 36 FEM H162 H162 H 0 0 N N N 33.164 22.957 99.550 33.164 22.957 99.550 H162 FEM 37 # 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 FEM FE C1 SING N N 1 FEM FE C2 SING N N 2 FEM FE C3 SING N N 3 FEM FE C4 SING N N 4 FEM FE C5 SING N N 5 FEM FE C6 SING N N 6 FEM FE C7 SING N N 7 FEM FE C8 SING N N 8 FEM FE C9 SING N N 9 FEM FE C10 SING N N 10 FEM C1 C2 DOUB N N 11 FEM C1 C5 SING N N 12 FEM C1 C11 SING N N 13 FEM C2 C3 SING N N 14 FEM C2 H2 SING N N 15 FEM C3 C4 SING N N 16 FEM C3 H3 SING N N 17 FEM C4 C5 DOUB N N 18 FEM C4 H4 SING N N 19 FEM C5 H5 SING N N 20 FEM C6 C7 DOUB N N 21 FEM C6 C10 SING N N 22 FEM C6 H6 SING N N 23 FEM C7 C8 SING N N 24 FEM C7 H7 SING N N 25 FEM C8 C9 DOUB N N 26 FEM C8 H8 SING N N 27 FEM C9 C10 SING N N 28 FEM C9 H9 SING N N 29 FEM C10 H10 SING N N 30 FEM C11 C12 SING N N 31 FEM C11 H111 SING N N 32 FEM C11 H112 SING N N 33 FEM C12 N13 SING N N 34 FEM C12 H121 SING N N 35 FEM C12 H122 SING N N 36 FEM N13 C14 SING N N 37 FEM N13 C17 SING N N 38 FEM C14 C15 SING N N 39 FEM C14 O18 DOUB N N 40 FEM C15 C16 SING N N 41 FEM C15 H151 SING N N 42 FEM C15 H152 SING N N 43 FEM C16 C17 SING N N 44 FEM C16 H161 SING N N 45 FEM C16 H162 SING N N 46 FEM C17 O19 DOUB N N 47 # 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 FEM InChI InChI 1.06 "InChI=1S/C11H12NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-4H,5-8H2;1-5H;" FEM InChIKey InChI 1.06 OWBVXAMOKWDXAV-UHFFFAOYSA-N FEM SMILES_CANONICAL CACTVS 3.385 "O=C1CCC(=O)N1CCC2=C[C@@H]([Fe]C3C=CC=C3)C=C2" FEM SMILES CACTVS 3.385 "O=C1CCC(=O)N1CCC2=C[CH]([Fe]C3C=CC=C3)C=C2" FEM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(=O)N(C1=O)CCC23=[CH]4[Fe]2567891([C@H]4[CH]5=[CH]63)[CH]2=[CH]7C8[CH]9=[CH]12" FEM SMILES "OpenEye OEToolkits" 2.0.7 "C1CC(=O)N(C1=O)CCC23=[CH]4[Fe]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12" # _pdbx_chem_comp_identifier.comp_id FEM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "iron; $l^{1}-carbane; 1-propylpyrrolidine-2,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FEM "Create component" 2001-07-26 EBI FEM "Modify descriptor" 2023-09-23 RCSB #