data_B6F
# 
_chem_comp.id                                    B6F 
_chem_comp.name                                  "[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H38 Fe N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-13 
_chem_comp.pdbx_modified_date                    2013-11-15 
_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                        630.579 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B6F 
_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        4JHQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
B6F FE  FE  FE 0 0 N N N -14.005 -4.837 20.183 -14.005 -4.837 20.183 FE  B6F 1  
B6F C1  C1  C  0 1 N N N -7.587  1.388  21.653 -7.587  1.388  21.653 C1  B6F 2  
B6F N1  N1  N  0 1 N N N -12.359 -1.659 14.485 -12.359 -1.659 14.485 N1  B6F 3  
B6F S1  S1  S  0 1 N N N -10.398 1.050  15.985 -10.398 1.050  15.985 S1  B6F 4  
B6F C2  C2  C  0 1 N N S -10.906 -0.083 17.272 -10.906 -0.083 17.272 C2  B6F 5  
B6F N2  N2  N  0 1 N N N -12.947 -1.519 16.568 -12.947 -1.519 16.568 N2  B6F 6  
B6F C3  C3  C  0 1 N N N -13.306 -1.988 15.357 -13.306 -1.988 15.357 C3  B6F 7  
B6F N3  N3  N  0 1 N N N -8.782  0.806  24.617 -8.782  0.806  24.617 N3  B6F 8  
B6F O3  O3  O  0 1 N N N -14.321 -2.625 15.066 -14.321 -2.625 15.066 O3  B6F 9  
B6F C4  C4  C  0 1 N N S -11.504 -1.334 16.599 -11.504 -1.334 16.599 C4  B6F 10 
B6F C5  C5  C  0 1 N N R -11.108 -1.394 15.133 -11.108 -1.394 15.133 C5  B6F 11 
B6F C6  C6  C  0 1 N N N -10.536 -0.084 14.657 -10.536 -0.084 14.657 C6  B6F 12 
B6F C7  C7  C  0 1 N N N -11.733 0.498  18.414 -11.733 0.498  18.414 C7  B6F 13 
B6F C8  C8  C  0 1 N N N -10.817 1.207  19.390 -10.817 1.207  19.390 C8  B6F 14 
B6F C9  C9  C  0 1 N N N -11.551 2.033  20.433 -11.551 2.033  20.433 C9  B6F 15 
B6F C10 C10 C  0 1 N N N -10.732 3.260  20.770 -10.732 3.260  20.770 C10 B6F 16 
B6F C11 C11 C  0 1 N N N -9.389  2.831  21.259 -9.389  2.831  21.259 C11 B6F 17 
B6F O11 O11 O  0 1 N N N -8.684  3.608  21.862 -8.684  3.608  21.862 O11 B6F 18 
B6F C12 C12 C  0 1 N N N -7.326  0.036  22.296 -7.326  0.036  22.296 C12 B6F 19 
B6F C13 C13 C  0 1 N N N -5.910  -0.168 22.845 -5.910  -0.168 22.845 C13 B6F 20 
B6F C14 C14 C  0 1 N N N -5.849  0.011  24.363 -5.849  0.011  24.363 C14 B6F 21 
B6F C15 C15 C  0 1 N N N -6.931  -0.687 25.198 -6.931  -0.687 25.198 C15 B6F 22 
B6F C16 C16 C  0 1 N N N -8.092  0.229  25.609 -8.092  0.229  25.609 C16 B6F 23 
B6F O16 O16 O  0 1 N N N -8.389  0.415  26.792 -8.389  0.415  26.792 O16 B6F 24 
B6F C17 C17 C  0 1 N N N -9.930  1.687  24.801 -9.930  1.687  24.801 C17 B6F 25 
B6F C18 C18 C  0 1 N N N -11.267 1.000  24.455 -11.267 1.000  24.455 C18 B6F 26 
B6F C19 C19 C  0 1 N N N -11.402 0.574  22.975 -11.402 0.574  22.975 C19 B6F 27 
B6F C20 C20 C  0 1 N N N -11.105 -0.895 22.618 -11.105 -0.895 22.618 C20 B6F 28 
B6F C21 C21 C  0 1 N N N -12.336 -1.822 22.543 -12.336 -1.822 22.543 C21 B6F 29 
B6F C22 C22 C  0 1 N N N -12.881 -2.046 21.135 -12.881 -2.046 21.135 C22 B6F 30 
B6F O22 O22 O  0 1 N N N -13.496 -1.173 20.561 -13.496 -1.173 20.561 O22 B6F 31 
B6F C23 C23 C  0 1 N N N -12.658 -3.361 20.453 -12.658 -3.361 20.453 C23 B6F 32 
B6F C24 C24 C  0 1 N N N -12.839 -3.619 19.099 -12.839 -3.619 19.099 C24 B6F 33 
B6F C25 C25 C  0 1 N N N -12.519 -4.941 18.860 -12.519 -4.941 18.860 C25 B6F 34 
B6F C26 C26 C  0 1 N N N -12.140 -5.500 20.062 -12.140 -5.500 20.062 C26 B6F 35 
B6F C27 C27 C  0 1 N N N -12.224 -4.533 21.045 -12.224 -4.533 21.045 C27 B6F 36 
B6F C28 C28 C  0 1 N N N -15.765 -4.898 19.232 -15.765 -4.898 19.232 C28 B6F 37 
B6F C29 C29 C  0 1 N N N -15.806 -3.993 20.264 -15.806 -3.993 20.264 C29 B6F 38 
B6F C30 C30 C  0 1 N N N -15.547 -4.682 21.429 -15.547 -4.682 21.429 C30 B6F 39 
B6F C31 C31 C  0 1 N N N -15.349 -5.997 21.108 -15.349 -5.997 21.108 C31 B6F 40 
B6F N31 N31 N  0 1 N N N -8.936  1.545  21.046 -8.936  1.545  21.046 N31 B6F 41 
B6F C32 C32 C  0 1 N N N -15.479 -6.134 19.750 -15.479 -6.134 19.750 C32 B6F 42 
B6F H1  H1  H  0 1 N N N -7.468  2.162  22.426 -7.468  2.162  22.426 H1  B6F 43 
B6F H2  H2  H  0 1 N N N -6.837  1.541  20.863 -6.837  1.541  20.863 H2  B6F 44 
B6F H3  H3  H  0 1 N N N -12.502 -1.603 13.497 -12.502 -1.603 13.497 H3  B6F 45 
B6F H4  H4  H  0 1 N N N -9.956  -0.408 17.720 -9.956  -0.408 17.720 H4  B6F 46 
B6F H5  H5  H  0 1 N N N -13.572 -1.328 17.325 -13.572 -1.329 17.325 H5  B6F 47 
B6F H6  H6  H  0 1 N N N -8.488  0.619  23.680 -8.488  0.619  23.680 H6  B6F 48 
B6F H7  H7  H  0 1 N N N -11.058 -2.210 17.094 -11.059 -2.210 17.094 H7  B6F 49 
B6F H8  H8  H  0 1 N N N -10.388 -2.209 14.967 -10.388 -2.209 14.967 H8  B6F 50 
B6F H9  H9  H  0 1 N N N -11.197 0.340  13.887 -11.197 0.340  13.887 H9  B6F 51 
B6F H10 H10 H  0 1 N N N -9.539  -0.260 14.227 -9.539  -0.260 14.227 H10 B6F 52 
B6F H11 H11 H  0 1 N N N -12.464 1.214  18.010 -12.464 1.214  18.010 H11 B6F 53 
B6F H12 H12 H  0 1 N N N -12.264 -0.314 18.933 -12.264 -0.314 18.933 H12 B6F 54 
B6F H13 H13 H  0 1 N N N -10.212 0.450  19.910 -10.212 0.450  19.910 H13 B6F 55 
B6F H14 H14 H  0 1 N N N -10.155 1.876  18.821 -10.156 1.876  18.821 H14 B6F 56 
B6F H15 H15 H  0 1 N N N -12.529 2.342  20.035 -12.529 2.342  20.035 H15 B6F 57 
B6F H16 H16 H  0 1 N N N -11.699 1.430  21.341 -11.699 1.430  21.341 H16 B6F 58 
B6F H17 H17 H  0 1 N N N -10.615 3.883  19.871 -10.615 3.883  19.871 H17 B6F 59 
B6F H18 H18 H  0 1 N N N -11.242 3.839  21.554 -11.242 3.839  21.554 H18 B6F 60 
B6F H19 H19 H  0 1 N N N -8.034  -0.086 23.129 -8.034  -0.086 23.129 H19 B6F 61 
B6F H20 H20 H  0 1 N N N -7.512  -0.741 21.540 -7.512  -0.741 21.540 H20 B6F 62 
B6F H21 H21 H  0 1 N N N -5.576  -1.186 22.594 -5.576  -1.186 22.594 H21 B6F 63 
B6F H22 H22 H  0 1 N N N -5.238  0.565  22.374 -5.238  0.565  22.374 H22 B6F 64 
B6F H23 H23 H  0 1 N N N -4.874  -0.369 24.702 -4.874  -0.369 24.702 H23 B6F 65 
B6F H24 H24 H  0 1 N N N -5.915  1.089  24.572 -5.915  1.089  24.572 H24 B6F 66 
B6F H25 H25 H  0 1 N N N -7.340  -1.520 24.607 -7.340  -1.520 24.607 H25 B6F 67 
B6F H26 H26 H  0 1 N N N -6.462  -1.081 26.111 -6.462  -1.082 26.111 H26 B6F 68 
B6F H27 H27 H  0 1 N N N -9.961  2.010  25.852 -9.962  2.010  25.852 H27 B6F 69 
B6F H28 H28 H  0 1 N N N -9.807  2.566  24.151 -9.807  2.566  24.151 H28 B6F 70 
B6F H29 H29 H  0 1 N N N -11.364 0.101  25.082 -11.364 0.101  25.082 H29 B6F 71 
B6F H30 H30 H  0 1 N N N -12.083 1.700  24.687 -12.083 1.699  24.688 H30 B6F 72 
B6F H31 H31 H  0 1 N N N -12.437 0.783  22.667 -12.437 0.783  22.667 H31 B6F 73 
B6F H32 H32 H  0 1 N N N -10.712 1.199  22.390 -10.712 1.199  22.390 H32 B6F 74 
B6F H33 H33 H  0 1 N N N -10.608 -0.912 21.637 -10.608 -0.911 21.637 H33 B6F 75 
B6F H34 H34 H  0 1 N N N -10.423 -1.298 23.381 -10.423 -1.298 23.381 H34 B6F 76 
B6F H35 H35 H  0 1 N N N -12.055 -2.800 22.961 -12.055 -2.800 22.961 H35 B6F 77 
B6F H36 H36 H  0 1 N N N -13.136 -1.379 23.154 -13.136 -1.379 23.154 H36 B6F 78 
B6F H37 H37 H  0 1 N N N -15.688 -4.631 18.168 -15.688 -4.631 18.168 H37 B6F 79 
B6F H38 H38 H  0 1 N N N -9.437  0.830  20.559 -9.437  0.830  20.559 H38 B6F 80 
# 
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 
B6F FE  C23 SING N N 1  
B6F FE  C24 SING N N 2  
B6F FE  C25 SING N N 3  
B6F FE  C26 SING N N 4  
B6F FE  C27 SING N N 5  
B6F FE  C28 SING N N 6  
B6F FE  C29 SING N N 7  
B6F FE  C30 SING N N 8  
B6F C1  C12 SING N N 9  
B6F C1  N31 SING N N 10 
B6F N1  C3  SING N N 11 
B6F N1  C5  SING N N 12 
B6F S1  C2  SING N N 13 
B6F S1  C6  SING N N 14 
B6F C2  C4  SING N N 15 
B6F C2  C7  SING N N 16 
B6F N2  C3  SING N N 17 
B6F N2  C4  SING N N 18 
B6F C3  O3  DOUB N N 19 
B6F N3  C16 SING N N 20 
B6F N3  C17 SING N N 21 
B6F C4  C5  SING N N 22 
B6F C5  C6  SING N N 23 
B6F C7  C8  SING N N 24 
B6F C8  C9  SING N N 25 
B6F C9  C10 SING N N 26 
B6F C10 C11 SING N N 27 
B6F C11 O11 DOUB N N 28 
B6F C11 N31 SING N N 29 
B6F C12 C13 SING N N 30 
B6F C13 C14 SING N N 31 
B6F C14 C15 SING N N 32 
B6F C15 C16 SING N N 33 
B6F C16 O16 DOUB N N 34 
B6F C17 C18 SING N N 35 
B6F C18 C19 SING N N 36 
B6F C19 C20 SING N N 37 
B6F C20 C21 SING N N 38 
B6F C21 C22 SING N N 39 
B6F C22 O22 DOUB N N 40 
B6F C22 C23 SING N N 41 
B6F C23 C24 SING N N 42 
B6F C23 C27 SING N N 43 
B6F C24 C25 DOUB N N 44 
B6F C25 C26 SING N N 45 
B6F C26 C27 DOUB N N 46 
B6F C28 C29 SING N N 47 
B6F C28 C32 SING N N 48 
B6F C29 C30 DOUB N N 49 
B6F C30 C31 SING N N 50 
B6F C31 C32 DOUB N N 51 
B6F FE  C31 SING N N 52 
B6F FE  C32 SING N N 53 
B6F C1  H1  SING N N 54 
B6F C1  H2  SING N N 55 
B6F N1  H3  SING N N 56 
B6F C2  H4  SING N N 57 
B6F N2  H5  SING N N 58 
B6F N3  H6  SING N N 59 
B6F C4  H7  SING N N 60 
B6F C5  H8  SING N N 61 
B6F C6  H9  SING N N 62 
B6F C6  H10 SING N N 63 
B6F C7  H11 SING N N 64 
B6F C7  H12 SING N N 65 
B6F C8  H13 SING N N 66 
B6F C8  H14 SING N N 67 
B6F C9  H15 SING N N 68 
B6F C9  H16 SING N N 69 
B6F C10 H17 SING N N 70 
B6F C10 H18 SING N N 71 
B6F C12 H19 SING N N 72 
B6F C12 H20 SING N N 73 
B6F C13 H21 SING N N 74 
B6F C13 H22 SING N N 75 
B6F C14 H23 SING N N 76 
B6F C14 H24 SING N N 77 
B6F C15 H25 SING N N 78 
B6F C15 H26 SING N N 79 
B6F C17 H27 SING N N 80 
B6F C17 H28 SING N N 81 
B6F C18 H29 SING N N 82 
B6F C18 H30 SING N N 83 
B6F C19 H31 SING N N 84 
B6F C19 H32 SING N N 85 
B6F C20 H33 SING N N 86 
B6F C20 H34 SING N N 87 
B6F C21 H35 SING N N 88 
B6F C21 H36 SING N N 89 
B6F C28 H37 SING N N 90 
B6F N31 H38 SING N N 91 
# 
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 
B6F SMILES           ACDLabs              12.01 "O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C3%10C%12=C%11C6=C3[Fe]4=564789%10C(=C4C=57)C9C=58" 
B6F InChI            InChI                1.03  
"InChI=1S/C27H37N4O4S.C5H.Fe/c32-22(20-11-5-6-12-20)13-3-1-9-17-28-24(33)15-4-2-10-18-29-25(34)16-8-7-14-23-26-21(19-36-23)30-27(35)31-26;1-2-4-5-3-1;/h21,23,26H,1-4,7-10,13-19H2,(H,28,33)(H,29,34)(H2,30,31,35);1H;/t21-,23-,26-;;/m0../s1" 
B6F InChIKey         InChI                1.03  GEJZIMWXLQTIFK-WOZYLDAHSA-N 
B6F SMILES_CANONICAL CACTVS               3.370 "[Fe]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@H]%11%12" 
B6F SMILES           CACTVS               3.370 "[Fe]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[CH]%11SC[CH]%12NC(=O)N[CH]%11%12" 
B6F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34C5=C6[Fe]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2" 
B6F SMILES           "OpenEye OEToolkits" 1.7.6 "C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34C5=C6[Fe]5378913(C6=C74)C4C8=C9C1=C34)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 
B6F "SYSTEMATIC NAME" ACDLabs 12.01 "[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B6F "Create component" 2013-03-13 PDBJ 
B6F "Initial release"  2013-11-20 RCSB 
# 
