data_FCE # _chem_comp.id FCE _chem_comp.name FERRICHROME _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H42 Fe N9 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2012-10-24 _chem_comp.pdbx_modified_date 2026-07-31 _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 740.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FCE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4HMQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 FCE C1 C1 C 0 1 N N N N N N 59.540 62.979 -0.153 60.569 62.471 -1.859 C1 FCE 1 FCE N1 N1 N 0 1 N N N N N N 61.235 61.496 0.665 61.320 61.401 0.151 N1 FCE 2 FCE O1 O1 O 0 1 N N N N N N 59.657 64.185 -0.079 60.383 63.699 -1.886 O1 FCE 3 FCE C2 C2 C 0 1 N N N N N N 61.981 63.861 -5.534 64.914 63.977 -5.194 C2 FCE 4 FCE N2 N2 N 0 1 N N N N N N 59.860 62.886 -4.749 63.590 61.923 -5.748 N2 FCE 5 FCE O2 O2 O 0 1 N N N N N N 62.583 64.835 -5.326 64.647 65.073 -4.665 O2 FCE 6 FCE C3 C3 C 0 1 N N N N N N 61.847 64.166 5.228 58.874 64.298 3.596 C3 FCE 7 FCE N3 N3 N 0 1 N N N N N N 63.668 60.870 0.006 64.111 61.315 0.692 N3 FCE 8 FCE O3 O3 O 0 1 N N N N N N 62.966 64.853 4.668 59.749 64.897 4.220 O3 FCE 9 FCE C4 C4 C 0 1 N N N N N N 61.540 60.201 0.777 61.959 60.218 0.273 C4 FCE 10 FCE N4 N4 N 0 1 N N N N N N 63.834 62.467 -3.356 65.839 62.847 -2.207 N4 FCE 11 FCE O4 O4 O 0 1 N N N N N N 60.757 59.358 0.999 61.543 59.160 -0.224 O4 FCE 12 FCE C5 C5 C 0 1 N N N N N N 60.052 62.776 -3.436 62.759 61.487 -4.787 C5 FCE 13 FCE N5 N5 N 0 1 N N R N N N 61.528 62.985 4.702 59.086 63.006 3.253 N5 FCE 14 FCE O5 O5 O 0 1 N N N N N N 61.106 62.464 -3.038 62.627 60.268 -4.584 O5 FCE 15 FCE C6 C6 C 0 1 N N N N N N 65.927 61.992 3.874 62.732 62.492 5.701 C6 FCE 16 FCE N6 N6 N 0 1 N N R N N N 65.543 61.698 2.636 63.478 62.363 4.578 N6 FCE 17 FCE O6 O6 O 0 1 N N N N N N 65.180 63.037 4.479 61.885 63.386 5.735 O6 FCE 18 FCE C7 C7 C 0 1 N N N N N N 63.437 61.218 -1.257 64.614 61.479 -0.547 C7 FCE 19 FCE N7 N7 N 0 1 N N N N N N 59.080 62.394 -1.221 61.227 61.815 -2.829 N7 FCE 20 FCE O7 O7 O 0 1 N N N N N N 62.594 60.627 -1.864 64.676 60.558 -1.379 O7 FCE 21 FCE C8 C8 C 0 1 N N N N N N 64.621 62.979 -4.287 66.704 63.809 -2.627 C8 FCE 22 FCE N8 N8 N 0 1 N N R N N N 63.208 65.300 1.011 62.401 65.634 1.902 N8 FCE 23 FCE O8 O8 O 0 1 N N N N N N 64.818 65.425 2.678 62.379 65.847 4.109 O8 FCE 24 FCE C9 C9 C 0 1 N N N N N N 64.334 65.842 1.439 62.790 66.276 3.031 C9 FCE 25 FCE N9 N9 N 0 1 N N N N N N 62.703 62.826 -5.821 66.077 63.334 -5.030 N9 FCE 26 FCE C10 C10 C 0 1 N N S N N N 60.043 62.178 1.006 60.123 61.648 -0.642 C10 FCE 27 FCE O10 O10 O -1 1 N N N N N N 62.486 62.464 3.907 60.262 62.466 3.439 O10 FCE 28 FCE C11 C11 C 0 1 N N N N N N 60.524 64.007 -5.416 63.897 63.314 -6.108 C11 FCE 29 FCE O11 O11 O -1 1 N N N N N N 64.783 62.620 2.050 63.307 63.194 3.588 O11 FCE 30 FCE C13 C13 C 0 1 N N S N N N 62.976 59.849 0.745 63.268 60.187 1.077 C13 FCE 31 FCE C14 C14 C 0 1 N N N N N N 58.987 63.151 -2.477 61.944 62.457 -3.934 C14 FCE 32 FCE O14 O14 O -1 1 N N N N N N 62.641 64.428 1.813 61.503 64.691 1.963 O14 FCE 33 FCE C16 C16 C 0 1 N N S N N N 64.137 62.343 -1.995 65.154 62.869 -0.920 C16 FCE 34 FCE C17 C17 C 0 1 N N N N N N 64.102 63.152 -5.699 67.115 63.772 -4.092 C17 FCE 35 FCE O17 O17 O 0 1 N N N N N N 65.739 63.238 -4.077 67.179 64.688 -1.883 O17 FCE 36 FCE C18 C18 C 0 1 N N N N N N 59.382 62.428 2.359 59.017 62.279 0.223 C18 FCE 37 FCE C21 C21 C 0 1 N N N N N N 63.428 59.740 2.203 62.888 60.077 2.564 C21 FCE 38 FCE C24 C24 C 0 1 N N N N N N 64.030 63.767 -1.473 64.025 63.921 -0.912 C24 FCE 39 FCE C25 C25 C 0 1 N N N N N N 60.124 61.762 3.466 58.448 61.390 1.358 C25 FCE 40 FCE C27 C27 C 0 1 N N N N N N 64.892 59.409 2.498 64.005 60.068 3.630 C27 FCE 41 FCE C29 C29 C 0 1 N N N N N N 62.629 64.258 -1.184 64.097 64.995 0.192 C29 FCE 42 FCE C30 C30 C 0 1 N N N N N N 60.228 62.430 4.800 58.151 61.994 2.748 C30 FCE 43 FCE C32 C32 C 0 1 N N N N N N 65.786 60.477 1.928 64.523 61.408 4.190 C32 FCE 44 FCE C34 C34 C 0 1 N N N N N N 62.602 65.494 -0.286 62.807 65.778 0.501 C34 FCE 45 FCE C35 C35 C 0 1 N N N N N N 67.039 61.300 4.594 62.896 61.590 6.920 C35 FCE 46 FCE C36 C36 C 0 1 N N N N N N 60.998 64.648 6.309 57.611 65.039 3.191 C36 FCE 47 FCE C37 C37 C 0 1 N N N N N N 65.076 66.888 0.687 63.727 67.481 3.037 C37 FCE 48 FCE FE FE FE ? 0 N N N N N N 63.832 63.804 3.257 61.510 64.054 3.831 FE FCE 49 FCE H1 H1 H 0 1 N N N N N N 61.958 62.071 0.282 61.652 62.079 0.595 H1 FCE 50 FCE H2 H2 H 0 1 N N N N N N 59.291 62.236 -5.253 64.011 61.313 -6.232 H2 FCE 51 FCE H4 H4 H 0 1 N N N N N N 64.391 61.365 0.487 64.302 61.923 1.288 H4 FCE 52 FCE H5 H5 H 0 1 N N N N N N 62.938 62.137 -3.652 65.702 62.157 -2.728 H5 FCE 53 FCE H7 H7 H 0 1 N N N N N N 58.792 61.437 -1.187 61.230 60.926 -2.821 H7 FCE 54 FCE H9 H9 H 0 1 N N N N N N 62.343 61.932 -6.088 66.253 62.609 -5.510 H9 FCE 55 FCE H10 H10 H 0 1 N N N N N N 59.400 61.316 0.776 59.783 60.777 -0.980 H10 FCE 56 FCE H11 H11 H 0 1 N N N N N N 60.314 64.922 -4.843 64.256 63.330 -7.022 H11 FCE 57 FCE H12 H12 H 0 1 N N N N N N 60.104 64.104 -6.428 63.074 63.849 -6.115 H12 FCE 58 FCE H13 H13 H 0 1 N N N N N N 63.106 58.872 0.257 63.753 59.355 0.827 H13 FCE 59 FCE H14 H14 H 0 1 N N N N N N 59.075 64.224 -2.251 61.295 62.916 -4.512 H14 FCE 60 FCE H15 H15 H 0 1 N N N N N N 58.009 62.953 -2.939 62.545 63.138 -3.560 H15 FCE 61 FCE H16 H16 H 0 1 N N N N N N 65.208 62.099 -1.938 65.827 63.118 -0.229 H16 FCE 62 FCE H17 H17 H 0 1 N N N N N N 64.676 62.494 -6.368 67.413 64.673 -4.348 H17 FCE 63 FCE H18 H18 H 0 1 N N N N N N 64.247 64.200 -6.001 67.890 63.176 -4.177 H18 FCE 64 FCE H19 H19 H 0 1 N N N N N N 59.356 63.511 2.548 58.276 62.532 -0.367 H19 FCE 65 FCE H20 H20 H 0 1 N N N N N N 58.355 62.036 2.332 59.370 63.105 0.612 H20 FCE 66 FCE H21 H21 H 0 1 N N N N N N 63.212 60.707 2.681 62.374 59.250 2.675 H21 FCE 67 FCE H22 H22 H 0 1 N N N N N N 62.818 58.954 2.673 62.276 60.814 2.770 H22 FCE 68 FCE H23 H23 H 0 1 N N N N N N 64.609 63.829 -0.540 63.165 63.454 -0.830 H23 FCE 69 FCE H24 H24 H 0 1 N N N N N N 64.474 64.436 -2.225 64.017 64.380 -1.779 H24 FCE 70 FCE H25 H25 H 0 1 N N N N N N 59.639 60.789 3.634 59.055 60.631 1.499 H25 FCE 71 FCE H26 H26 H 0 1 N N N N N N 61.152 61.602 3.109 57.611 60.995 1.031 H26 FCE 72 FCE H27 H27 H 0 1 N N N N N N 65.145 58.440 2.042 63.689 59.535 4.392 H27 FCE 73 FCE H28 H28 H 0 1 N N N N N N 65.040 59.352 3.586 64.778 59.581 3.267 H28 FCE 74 FCE H29 H29 H 0 1 N N N N N N 62.141 64.507 -2.138 64.789 65.645 -0.057 H29 FCE 75 FCE H30 H30 H 0 1 N N N N N N 62.071 63.451 -0.687 64.400 64.571 1.026 H30 FCE 76 FCE H31 H31 H 0 1 N N N N N N 59.461 63.208 4.927 58.132 61.265 3.380 H31 FCE 77 FCE H32 H32 H 0 1 N N N N N N 60.155 61.706 5.625 57.264 62.362 2.721 H32 FCE 78 FCE H33 H33 H 0 1 N N N N N N 66.839 60.182 2.047 65.089 61.813 3.519 H33 FCE 79 FCE H34 H34 H 0 1 N N N N N N 65.563 60.617 0.860 65.079 61.220 4.954 H34 FCE 80 FCE H35 H35 H 0 1 N N N N N N 63.140 66.305 -0.800 62.097 65.462 -0.076 H35 FCE 81 FCE H36 H36 H 0 1 N N N N N N 61.553 65.788 -0.135 62.954 66.708 0.297 H36 FCE 82 FCE H37 H37 H 0 1 N N N N N N 67.149 61.730 5.600 63.772 61.181 6.922 H37 FCE 83 FCE H38 H38 H 0 1 N N N N N N 66.810 60.227 4.677 62.216 60.900 6.904 H38 FCE 84 FCE H39 H39 H 0 1 N N N N N N 67.977 61.433 4.034 62.794 62.119 7.726 H39 FCE 85 FCE H40 H40 H 0 1 N N N N N N 61.349 65.637 6.639 57.688 65.972 3.444 H40 FCE 86 FCE H41 H41 H 0 1 N N N N N N 59.960 64.728 5.952 56.847 64.648 3.641 H41 FCE 87 FCE H42 H42 H 0 1 N N N N N N 61.043 63.943 7.152 57.491 64.975 2.232 H42 FCE 88 FCE H43 H43 H 0 1 N N N N N N 65.960 67.198 1.264 63.872 67.805 2.139 H43 FCE 89 FCE H44 H44 H 0 1 N N N N N N 65.396 66.483 -0.285 64.576 67.227 3.428 H44 FCE 90 FCE H45 H45 H 0 1 N N N N N N 64.421 67.757 0.525 63.333 68.191 3.567 H45 FCE 91 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag FCE N9 C17 SING N N 1 N N FCE N9 C2 SING N N 2 N N FCE C17 C8 SING N N 3 N N FCE C2 C11 SING N N 4 N N FCE C2 O2 DOUB N N 5 N N FCE C11 N2 SING N N 6 N N FCE N2 C5 SING N N 7 N N FCE C8 O17 DOUB N N 8 N N FCE C8 N4 SING N N 9 N N FCE C5 O5 DOUB N N 10 N N FCE C5 C14 SING N N 11 N N FCE N4 C16 SING N N 12 N N FCE C14 N7 SING N N 13 N N FCE C16 C24 SING N N 14 N N FCE C16 C7 SING N N 15 N N FCE O7 C7 DOUB N N 16 N N FCE C24 C29 SING N N 17 N N FCE C7 N3 SING N N 18 N N FCE N7 C1 SING N N 19 N N FCE C29 C34 SING N N 20 N N FCE C34 N8 SING N N 21 N N FCE C1 O1 DOUB N N 22 N N FCE C1 C10 SING N N 23 N N FCE N3 C13 SING N N 24 N N FCE N1 C4 SING N N 25 N N FCE N1 C10 SING N N 26 N N FCE C37 C9 SING N N 27 N N FCE C13 C4 SING N N 28 N N FCE C13 C21 SING N N 29 N N FCE C4 O4 DOUB N N 30 N N FCE C10 C18 SING N N 31 N N FCE N8 C9 SING N N 32 N N FCE N8 O14 SING N N 33 N N FCE C9 O8 DOUB N N 34 N N FCE O14 FE SING N N 35 Y N FCE C32 C27 SING N N 36 N N FCE C32 N6 SING N N 37 N N FCE O11 N6 SING N N 38 N N FCE O11 FE SING N N 39 Y N FCE C21 C27 SING N N 40 N N FCE C18 C25 SING N N 41 N N FCE N6 C6 SING N N 42 N N FCE O8 FE SING N N 43 Y N FCE FE O10 SING N N 44 Y N FCE FE O6 SING N N 45 Y N FCE FE O3 SING N N 46 Y N FCE C25 C30 SING N N 47 N N FCE C6 O6 DOUB N N 48 N N FCE C6 C35 SING N N 49 N N FCE O10 N5 SING N N 50 N N FCE O3 C3 DOUB N N 51 N N FCE N5 C30 SING N N 52 N N FCE N5 C3 SING N N 53 N N FCE C3 C36 SING N N 54 N N FCE N1 H1 SING N N 55 N N FCE N2 H2 SING N N 56 N N FCE N3 H4 SING N N 57 N N FCE N4 H5 SING N N 58 N N FCE N7 H7 SING N N 59 N N FCE N9 H9 SING N N 60 N N FCE C10 H10 SING N N 61 N N FCE C11 H11 SING N N 62 N N FCE C11 H12 SING N N 63 N N FCE C13 H13 SING N N 64 N N FCE C14 H14 SING N N 65 N N FCE C14 H15 SING N N 66 N N FCE C16 H16 SING N N 67 N N FCE C17 H17 SING N N 68 N N FCE C17 H18 SING N N 69 N N FCE C18 H19 SING N N 70 N N FCE C18 H20 SING N N 71 N N FCE C21 H21 SING N N 72 N N FCE C21 H22 SING N N 73 N N FCE C24 H23 SING N N 74 N N FCE C24 H24 SING N N 75 N N FCE C25 H25 SING N N 76 N N FCE C25 H26 SING N N 77 N N FCE C27 H27 SING N N 78 N N FCE C27 H28 SING N N 79 N N FCE C29 H29 SING N N 80 N N FCE C29 H30 SING N N 81 N N FCE C30 H31 SING N N 82 N N FCE C30 H32 SING N N 83 N N FCE C32 H33 SING N N 84 N N FCE C32 H34 SING N N 85 N N FCE C34 H35 SING N N 86 N N FCE C34 H36 SING N N 87 N N FCE C35 H37 SING N N 88 N N FCE C35 H38 SING N N 89 N N FCE C35 H39 SING N N 90 N N FCE C36 H40 SING N N 91 N N FCE C36 H41 SING N N 92 N N FCE C36 H42 SING N N 93 N N FCE C37 H43 SING N N 94 N N FCE C37 H44 SING N N 95 N N FCE C37 H45 SING N N 96 N N # 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 FCE SMILES ACDLabs 12.01 "O=C1NCC(=O)NCC(=O)NCC(=O)NC5C(=O)NC3C(=O)NC1CCCN6O[Fe]24(O=C(N(O2)CCC3)C)(O=C(N(O4)CCC5)C)O=C6C" FCE InChI InChI 1.03 "InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1" FCE InChIKey InChI 1.03 GGUNGDGGXMHBMJ-OCIDDWSYSA-N FCE SMILES_CANONICAL CACTVS 3.370 "CC1=O|[Fe]2|345|O=C(C)[N@@](CCC[C@@H]6NC(=O)[C@H](CCC[N@@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5" FCE SMILES CACTVS 3.370 "CC1=O|[Fe]2|345|O=C(C)[N](CCC[CH]6NC(=O)[CH](CCC[N](O2)C(=O|3)C)NC(=O)[CH](CCC[N]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5" FCE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN1O5)C(=O)N6)C" FCE SMILES "OpenEye OEToolkits" 1.7.6 "CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)C" # _pdbx_chem_comp_identifier.comp_id FCE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(cyclo{glycylglycyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithylglycyl})iron" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id FCE _pdbx_chem_comp_atom_coordination.atom_id FE _pdbx_chem_comp_atom_coordination.number 6 _pdbx_chem_comp_atom_coordination.geometry_calculated octahedral _pdbx_chem_comp_atom_coordination.geometry_generic octahedral _pdbx_chem_comp_atom_coordination.geometry_abbr OCT _pdbx_chem_comp_atom_coordination.provenance MetalCoord _pdbx_chem_comp_atom_coordination.representative_entry_id 8XEU # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id FCE _pdbx_chem_comp_atom_coordination_sphere.atom_id FE _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Fe,O,O,O,O,O,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 8XEU # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FCE "Create component" 2012-10-24 PDBJ FCE "Initial release" 2013-09-04 RCSB FCE "Other modification" 2026-07-17 RCSB FCE "Other modification" 2026-07-31 RCSB #