data_B9F
# 
_chem_comp.id                                    B9F 
_chem_comp.name                                  "[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 Fe N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-18 
_chem_comp.pdbx_modified_date                    2017-01-13 
_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                        414.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B9F 
_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        5HLM 
_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 
B9F O12 O1  O  0 1 N N N -14.861 44.531 18.289 -14.861 44.531 18.289 O12 B9F 1  
B9F C11 C1  C  0 1 N N S -15.543 45.606 17.678 -15.543 45.606 17.678 C11 B9F 2  
B9F C17 C2  C  0 1 N N N -15.923 45.247 16.273 -15.923 45.247 16.273 C17 B9F 3  
B9F C16 C3  C  0 1 N N N -17.206 44.811 15.824 -17.206 44.811 15.824 C16 B9F 4  
B9F C15 C4  C  0 1 N N N -17.128 44.576 14.431 -17.128 44.576 14.431 C15 B9F 5  
B9F C14 C5  C  0 1 N N N -15.822 44.863 14.015 -15.822 44.863 14.015 C14 B9F 6  
B9F C18 C6  C  0 1 N N N -15.076 45.274 15.133 -15.076 45.274 15.133 C18 B9F 7  
B9F C10 C7  C  0 1 N N N -14.727 46.861 17.803 -14.727 46.861 17.803 C10 B9F 8  
B9F C9  C8  C  0 1 N N N -13.467 46.848 16.981 -13.467 46.848 16.981 C9  B9F 9  
B9F C8  C9  C  0 1 N N N -12.429 47.837 17.454 -12.429 47.837 17.454 C8  B9F 10 
B9F C7  C10 C  0 1 N N N -11.509 48.340 16.361 -11.509 48.340 16.361 C7  B9F 11 
B9F C2  C11 C  0 1 N N S -10.251 47.533 16.217 -10.251 47.533 16.217 C2  B9F 12 
B9F C4  C12 C  0 1 N N S -9.432  47.968 15.029 -9.432  47.968 15.029 C4  B9F 13 
B9F N2  N1  N  0 1 N N N -9.474  49.371 14.811 -9.474  49.371 14.811 N2  B9F 14 
B9F C3  C13 C  0 1 N N N -8.275  49.958 14.973 -8.275  49.958 14.973 C3  B9F 15 
B9F O3  O2  O  0 1 N N N -8.060  51.111 14.903 -8.060  51.111 14.903 O3  B9F 16 
B9F S1  S1  S  0 1 N N N -9.138  47.740 17.638 -9.138  47.740 17.638 S1  B9F 17 
B9F C6  C14 C  0 1 N N N -7.778  47.078 16.653 -7.778  47.078 16.653 C6  B9F 18 
B9F C5  C15 C  0 1 N N R -7.920  47.691 15.290 -7.920  47.691 15.290 C5  B9F 19 
B9F N1  N2  N  0 1 N N N -7.350  49.013 15.206 -7.350  49.013 15.206 N1  B9F 20 
B9F C19 C16 C  0 1 N N N -14.463 42.127 16.294 -14.463 42.127 16.294 C19 B9F 21 
B9F C20 C17 C  0 1 N N N -14.601 41.845 14.913 -14.601 41.845 14.913 C20 B9F 22 
B9F C21 C18 C  0 1 N N N -15.956 41.530 14.642 -15.956 41.530 14.642 C21 B9F 23 
B9F C22 C19 C  0 1 N N N -16.662 41.609 15.865 -16.662 41.609 15.865 C22 B9F 24 
B9F C23 C20 C  0 1 N N N -15.741 41.969 16.877 -15.741 41.969 16.877 C23 B9F 25 
B9F FE1 FE1 FE 0 0 N N N -15.790 43.394 15.424 -15.790 43.394 15.424 FE1 B9F 26 
B9F H1  H1  H  0 1 N N N -14.625 44.769 19.178 -14.625 44.769 19.178 H1  B9F 27 
B9F H2  H2  H  0 1 N N N -16.479 45.775 18.231 -16.479 45.775 18.231 H2  B9F 28 
B9F H3  H3  H  0 1 N N N -18.011 44.452 16.482 -18.011 44.452 16.482 H3  B9F 29 
B9F H4  H4  H  0 1 N N N -17.866 44.003 13.850 -17.866 44.003 13.850 H4  B9F 30 
B9F H5  H5  H  0 1 N N N -15.387 44.549 13.055 -15.387 44.549 13.055 H5  B9F 31 
B9F H6  H6  H  0 1 N N N -13.978 45.335 15.172 -13.978 45.335 15.172 H6  B9F 32 
B9F H7  H7  H  0 1 N N N -15.345 47.711 17.478 -15.345 47.711 17.478 H7  B9F 33 
B9F H8  H8  H  0 1 N N N -14.451 46.992 18.860 -14.451 46.992 18.860 H8  B9F 34 
B9F H9  H9  H  0 1 N N N -13.032 45.839 17.026 -13.032 45.839 17.026 H9  B9F 35 
B9F H10 H10 H  0 1 N N N -13.728 47.088 15.940 -13.728 47.089 15.940 H10 B9F 36 
B9F H11 H11 H  0 1 N N N -12.950 48.701 17.892 -12.950 48.701 17.892 H11 B9F 37 
B9F H12 H12 H  0 1 N N N -11.814 47.350 18.226 -11.814 47.350 18.226 H12 B9F 38 
B9F H13 H13 H  0 1 N N N -12.054 48.309 15.406 -12.054 48.309 15.406 H13 B9F 39 
B9F H14 H14 H  0 1 N N N -11.231 49.379 16.591 -11.231 49.379 16.591 H14 B9F 40 
B9F H15 H15 H  0 1 N N N -10.486 46.461 16.150 -10.486 46.460 16.150 H15 B9F 41 
B9F H16 H16 H  0 1 N N N -9.751  47.417 14.132 -9.751  47.417 14.132 H16 B9F 42 
B9F H17 H17 H  0 1 N N N -10.305 49.869 14.564 -10.306 49.868 14.564 H17 B9F 43 
B9F H18 H18 H  0 1 N N N -6.812  47.357 17.099 -6.812  47.356 17.099 H18 B9F 44 
B9F H19 H19 H  0 1 N N N -7.850  45.982 16.589 -7.850  45.982 16.589 H19 B9F 45 
B9F H20 H20 H  0 1 N N N -7.518  47.022 14.514 -7.518  47.022 14.514 H20 B9F 46 
B9F H21 H21 H  0 1 N N N -6.374  49.205 15.310 -6.374  49.205 15.310 H21 B9F 47 
B9F H22 H22 H  0 1 N N N -13.604 42.632 16.760 -13.604 42.632 16.760 H22 B9F 48 
B9F H23 H23 H  0 1 N N N -13.855 42.100 14.146 -13.855 42.100 14.146 H23 B9F 49 
B9F H24 H24 H  0 1 N N N -16.415 41.507 13.643 -16.415 41.507 13.643 H24 B9F 50 
B9F H25 H25 H  0 1 N N N -17.756 41.667 15.959 -17.756 41.667 15.959 H25 B9F 51 
B9F H26 H26 H  0 1 N N N -16.025 42.352 17.868 -16.025 42.353 17.868 H26 B9F 52 
# 
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 
B9F O12 C11 SING N N 1  
B9F C11 C17 SING N N 2  
B9F C11 C10 SING N N 3  
B9F C17 C16 SING N N 4  
B9F C17 C18 SING N N 5  
B9F C17 FE1 SING N N 6  
B9F C16 C15 SING N N 7  
B9F C16 FE1 SING N N 8  
B9F C15 C14 SING N N 9  
B9F C15 FE1 SING N N 10 
B9F C14 C18 SING N N 11 
B9F C14 FE1 SING N N 12 
B9F C18 FE1 SING N N 13 
B9F C10 C9  SING N N 14 
B9F C9  C8  SING N N 15 
B9F C8  C7  SING N N 16 
B9F C7  C2  SING N N 17 
B9F C2  C4  SING N N 18 
B9F C2  S1  SING N N 19 
B9F C4  N2  SING N N 20 
B9F C4  C5  SING N N 21 
B9F N2  C3  SING N N 22 
B9F C3  O3  DOUB N N 23 
B9F C3  N1  SING N N 24 
B9F S1  C6  SING N N 25 
B9F C6  C5  SING N N 26 
B9F C5  N1  SING N N 27 
B9F C19 C20 SING N N 28 
B9F C19 C23 SING N N 29 
B9F C19 FE1 SING N N 30 
B9F C20 C21 SING N N 31 
B9F C20 FE1 SING N N 32 
B9F C21 C22 SING N N 33 
B9F C21 FE1 SING N N 34 
B9F C22 C23 SING N N 35 
B9F C22 FE1 SING N N 36 
B9F C23 FE1 SING N N 37 
B9F O12 H1  SING N N 38 
B9F C11 H2  SING N N 39 
B9F C16 H3  SING N N 40 
B9F C15 H4  SING N N 41 
B9F C14 H5  SING N N 42 
B9F C18 H6  SING N N 43 
B9F C10 H7  SING N N 44 
B9F C10 H8  SING N N 45 
B9F C9  H9  SING N N 46 
B9F C9  H10 SING N N 47 
B9F C8  H11 SING N N 48 
B9F C8  H12 SING N N 49 
B9F C7  H13 SING N N 50 
B9F C7  H14 SING N N 51 
B9F C2  H15 SING N N 52 
B9F C4  H16 SING N N 53 
B9F N2  H17 SING N N 54 
B9F C6  H18 SING N N 55 
B9F C6  H19 SING N N 56 
B9F C5  H20 SING N N 57 
B9F N1  H21 SING N N 58 
B9F C19 H22 SING N N 59 
B9F C20 H23 SING N N 60 
B9F C21 H24 SING N N 61 
B9F C22 H25 SING N N 62 
B9F C23 H26 SING N N 63 
# 
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 
B9F InChI            InChI                1.03  "InChI=1S/C15H21N2O2S.C5H5.Fe/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h1-2,5-6,11-14,18H,3-4,7-9H2,(H2,16,17,19);1-5H;/t11-,12-,13-,14-;;/m0../s1" 
B9F InChIKey         InChI                1.03  ZYEYPNBFMRLUKC-MIZLAOAMSA-N                                                                                                                                                          
B9F SMILES_CANONICAL CACTVS               3.385 "[Fe].O[C@@H](CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C3CCCC3.C4CCCC4"                                                                                                                    
B9F SMILES           CACTVS               3.385 "[Fe].O[CH](CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3CCCC3.C4CCCC4"                                                                                                                           
B9F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@H]2[C@@H]([C@@H](S1)CCCC[C@@H](C34C5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O)N2"                                                                                                
B9F SMILES           "OpenEye OEToolkits" 2.0.4 "C1C2C(C(S1)CCCCC(C34C5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O)N2"                                                                                                                   
# 
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 
B9F "SYSTEMATIC NAME" ACDLabs              12.01 "[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron" 
B9F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{S})-5-ferrocen-1-yl-5-oxidanyl-pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B9F "Create component" 2016-01-18 EBI  
B9F "Initial release"  2017-01-18 RCSB 
# 
