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 #