data_FCI # _chem_comp.id FCI _chem_comp.name FERRICROCIN-IRON _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H44 Fe N9 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-07-31 _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 770.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FCI _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 1QFF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _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 FCI C1 C1 C 0 1 N N N N N N 83.256 69.444 55.937 82.955 70.078 55.731 C1 FCI 1 FCI C2 C2 C 0 1 N N N N N N 83.934 73.776 60.643 83.878 73.929 60.828 C2 FCI 2 FCI C3 C3 C 0 1 N N N N N N 82.229 71.312 49.968 82.705 70.936 50.625 C3 FCI 3 FCI C4 C4 C 0 1 N N N N N N 79.857 70.299 55.231 79.444 70.552 55.311 C4 FCI 4 FCI C5 C5 C 0 1 N N N N N N 83.820 71.247 59.155 83.840 71.208 59.144 C5 FCI 5 FCI C6 C6 C 0 1 N N N N N N 78.599 74.523 51.587 79.368 74.000 50.713 C6 FCI 6 FCI C7 C7 C 0 1 N N N N N N 80.041 72.920 56.928 79.502 73.185 57.022 C7 FCI 7 FCI C8 C8 C 0 1 N N N N N N 81.536 75.433 59.235 81.056 75.030 59.775 C8 FCI 8 FCI C9 C9 C 0 1 N N N N N N 83.006 75.087 52.739 83.103 75.142 53.051 C9 FCI 9 FCI C10 C10 C 0 1 N N S N N N 82.120 69.448 54.921 81.708 69.542 55.008 C10 FCI 10 FCI C11 C11 C 0 1 N N R N N N 84.504 72.458 61.168 84.968 72.848 60.759 C11 FCI 11 FCI C13 C13 C 0 1 N N S N N N 78.923 71.504 55.304 78.563 71.807 55.198 C13 FCI 12 FCI C14 C14 C 0 1 N N N N N N 84.172 70.259 58.068 84.125 70.343 57.925 C14 FCI 13 FCI C16 C16 C 0 1 N N S N N N 80.778 74.211 57.286 80.383 74.370 57.464 C16 FCI 14 FCI C17 C17 C 0 1 N N N N N N 82.121 75.446 60.640 81.484 74.514 61.139 C17 FCI 15 FCI C18 C18 C 0 1 N N N N N N 82.553 69.010 53.524 82.051 68.879 53.658 C18 FCI 16 FCI C21 C21 C 0 1 N N N N N N 78.069 71.619 54.029 78.024 71.907 53.760 C21 FCI 17 FCI C24 C24 C 0 1 N N N N N N 81.794 74.598 56.204 81.600 74.752 56.599 C24 FCI 18 FCI C25 C25 C 0 1 N N N N N N 81.387 68.773 52.583 80.914 68.559 52.655 C25 FCI 19 FCI C27 C27 C 0 1 N N N N N N 76.994 72.698 54.068 77.251 73.171 53.318 C27 FCI 20 FCI C29 C29 C 0 1 N N N N N N 82.939 73.615 56.061 82.623 73.647 56.293 C29 FCI 21 FCI C30 C30 C 0 1 N N N N N N 81.771 69.106 51.168 80.846 69.285 51.289 C30 FCI 22 FCI C32 C32 C 0 1 N N N N N N 77.575 74.099 53.894 78.023 74.428 52.858 C32 FCI 23 FCI C34 C34 C 0 1 N N N N N N 83.832 73.959 54.880 83.706 73.957 55.248 C34 FCI 24 FCI C35 C35 C 0 1 N N N N N N 77.313 74.949 51.004 78.180 74.035 49.765 C35 FCI 25 FCI C36 C36 C 0 1 N N N N N N 83.161 70.703 49.010 83.617 69.909 49.974 C36 FCI 26 FCI C37 C37 C 0 1 N N N N N N 83.811 76.311 52.950 83.434 76.549 53.521 C37 FCI 27 FCI C38 C38 C 0 1 N N N N N N 83.570 71.856 62.222 85.057 72.030 62.049 C38 FCI 28 FCI FE FE FE ? 0 N N N N N N 81.079 73.271 51.772 81.727 73.224 51.792 FE FCI 29 FCI N1 N1 N 0 1 N N N N N N 81.130 70.515 54.921 80.727 70.616 54.888 N1 FCI 30 FCI N2 N2 N 0 1 N N N N N N 84.730 71.506 60.089 84.874 71.968 59.595 N2 FCI 31 FCI N3 N3 N 0 1 N N N N N N 79.591 72.740 55.688 79.287 72.967 55.709 N3 FCI 32 FCI N4 N4 N 0 1 N N N N N N 81.341 74.273 58.622 80.838 74.088 58.821 N4 FCI 33 FCI N5 N5 N 0 1 N N S N N N 81.647 70.547 50.904 81.528 70.581 51.190 N5 FCI 34 FCI N6 N6 N 0 1 N N S N N N 78.650 74.160 52.878 79.218 74.180 52.045 N6 FCI 35 FCI N7 N7 N 0 1 N N N N N N 83.156 70.205 57.023 82.967 70.034 57.078 N7 FCI 36 FCI N8 N8 N 0 1 N N R N N N 83.069 74.081 53.632 83.214 74.070 53.870 N8 FCI 37 FCI N9 N9 N 0 1 N N N N N N 82.739 74.188 61.055 82.603 73.574 61.066 N9 FCI 38 FCI O1 O1 O 0 1 N N N N N N 84.269 68.731 55.767 83.889 70.570 55.073 O1 FCI 39 FCI O2 O2 O 0 1 N N N N N N 84.570 74.458 59.813 84.218 75.110 60.658 O2 FCI 40 FCI O3 O3 O 0 1 N N N N N N 81.977 72.532 49.917 83.036 72.123 50.634 O3 FCI 41 FCI O4 O4 O 0 1 N N N N N N 79.451 69.141 55.458 78.934 69.520 55.774 O4 FCI 42 FCI O5 O5 O 0 1 N N N N N N 82.699 71.795 59.189 82.717 71.178 59.680 O5 FCI 43 FCI O6 O6 O 0 1 N N N N N N 79.640 74.502 50.894 80.498 73.806 50.263 O6 FCI 44 FCI O7 O7 O 0 1 N N N N N N 79.850 72.043 57.798 78.995 72.468 57.903 O7 FCI 45 FCI O8 O8 O 0 1 N N N N N N 82.276 74.980 51.730 82.740 74.964 51.888 O8 FCI 46 FCI O10 O10 O -1 1 N N N N N N 80.790 71.175 51.770 80.798 71.477 51.782 O10 FCI 47 FCI O11 O11 O -1 1 N N N N N N 79.883 73.784 53.359 80.261 74.142 52.829 O11 FCI 48 FCI O14 O14 O -1 1 N N N N N N 82.314 72.979 53.372 82.861 72.888 53.439 O14 FCI 49 FCI O17 O17 O 0 1 N N N N N N 81.204 76.494 58.659 80.933 76.257 59.591 O17 FCI 50 FCI O18 O18 O 0 1 N N N N N N 84.305 71.371 63.338 86.280 71.313 62.114 O18 FCI 51 FCI H10 H10 H 0 1 N N N N N N 81.527 68.582 55.250 81.319 68.835 55.589 H10 FCI 52 FCI H11 H11 H 0 1 N N N N N N 85.466 72.676 61.655 85.839 73.329 60.659 H11 FCI 53 FCI H13 H13 H 0 1 N N N N N N 78.212 71.275 56.111 77.777 71.666 55.792 H13 FCI 54 FCI H141 H141 H 0 0 N N N N N N 85.130 70.556 57.616 84.517 69.499 58.238 H141 FCI 55 FCI H142 H142 H 0 0 N N N N N N 84.272 69.260 58.517 84.809 70.791 57.384 H142 FCI 56 FCI H16 H16 H 0 1 N N N N N N 80.010 74.997 57.248 79.788 75.167 57.509 H16 FCI 57 FCI H171 H171 H 0 0 N N N N N N 82.886 76.235 60.686 80.717 74.070 61.562 H171 FCI 58 FCI H172 H172 H 0 0 N N N N N N 81.311 75.679 61.347 81.737 75.277 61.702 H172 FCI 59 FCI H181 H181 H 0 0 N N N N N N 83.194 69.794 53.095 82.506 68.034 53.858 H181 FCI 60 FCI H182 H182 H 0 0 N N N N N N 83.126 68.075 53.613 82.706 69.442 53.203 H182 FCI 61 FCI H211 H211 H 0 0 N N N N N N 78.742 71.838 53.187 77.431 71.140 53.618 H211 FCI 62 FCI H212 H212 H 0 0 N N N N N N 77.575 70.651 53.861 78.773 71.789 53.155 H212 FCI 63 FCI H241 H241 H 0 0 N N N N N N 81.268 74.660 55.240 82.072 75.484 57.047 H241 FCI 64 FCI H242 H242 H 0 0 N N N N N N 82.212 75.583 56.457 81.267 75.106 55.747 H242 FCI 65 FCI H251 H251 H 0 0 N N N N N N 81.088 67.716 52.637 80.050 68.697 53.101 H251 FCI 66 FCI H252 H252 H 0 0 N N N N N N 80.542 69.409 52.887 80.953 67.596 52.466 H252 FCI 67 FCI H271 H271 H 0 0 N N N N N N 76.274 72.510 53.258 76.661 73.442 54.057 H271 FCI 68 FCI H272 H272 H 0 0 N N N N N N 76.476 72.647 55.037 76.652 72.913 52.585 H272 FCI 69 FCI H291 H291 H 0 0 N N N N N N 83.542 73.634 56.981 82.142 72.846 55.994 H291 FCI 70 FCI H292 H292 H 0 0 N N N N N N 82.526 72.606 55.914 83.075 73.405 57.130 H292 FCI 71 FCI H301 H301 H 0 0 N N N N N N 82.814 68.799 50.998 79.912 69.418 51.077 H301 FCI 72 FCI H302 H302 H 0 0 N N N N N N 81.111 68.558 50.480 81.198 68.689 50.621 H302 FCI 73 FCI H321 H321 H 0 0 N N N N N N 76.766 74.778 53.588 78.281 74.921 53.649 H321 FCI 74 FCI H322 H322 H 0 0 N N N N N N 77.986 74.430 54.859 77.414 74.990 52.365 H322 FCI 75 FCI H341 H341 H 0 0 N N N N N N 84.337 74.915 55.083 84.363 73.251 55.283 H341 FCI 76 FCI H342 H342 H 0 0 N N N N N N 84.584 73.165 54.760 84.150 74.771 55.505 H342 FCI 77 FCI H351 H351 H 0 0 N N N N N N 77.459 75.213 49.946 77.543 73.349 50.017 H351 FCI 78 FCI H352 H352 H 0 0 N N N N N N 76.586 74.127 51.080 78.485 73.871 48.859 H352 FCI 79 FCI H353 H353 H 0 0 N N N N N N 76.934 75.825 51.552 77.756 74.905 49.808 H353 FCI 80 FCI H361 H361 H 0 0 N N N N N N 83.538 71.475 48.323 83.852 69.227 50.621 H361 FCI 81 FCI H362 H362 H 0 0 N N N N N N 84.004 70.253 49.554 84.423 70.346 49.661 H362 FCI 82 FCI H363 H363 H 0 0 N N N N N N 82.639 69.924 48.435 83.160 69.501 49.223 H363 FCI 83 FCI H371 H371 H 0 0 N N N N N N 83.638 77.012 52.120 82.877 76.777 54.281 H371 FCI 84 FCI H372 H372 H 0 0 N N N N N N 83.515 76.785 53.897 83.268 77.177 52.802 H372 FCI 85 FCI H373 H373 H 0 0 N N N N N N 84.878 76.046 52.990 84.368 76.594 53.777 H373 FCI 86 FCI H381 H381 H 0 0 N N N N N N 82.867 72.630 62.563 84.306 71.397 62.088 H381 FCI 87 FCI H382 H382 H 0 0 N N N N N N 83.009 71.024 61.772 84.991 72.631 62.824 H382 FCI 88 FCI HN1 HN1 H 0 1 N N N N N N 81.418 71.442 54.679 80.986 71.352 54.494 HN1 FCI 89 FCI HN2 HN2 H 0 1 N N N N N N 85.607 71.027 60.049 85.623 71.953 59.144 HN2 FCI 90 FCI HN3 HN3 H 0 1 N N N N N N 79.714 73.465 55.010 79.608 73.536 55.137 HN3 FCI 91 FCI HN4 HN4 H 0 1 N N N N N N 81.587 73.424 59.090 80.977 73.250 59.034 HN4 FCI 92 FCI HN7 HN7 H 0 1 N N N N N N 82.339 70.772 57.129 82.224 69.812 57.511 HN7 FCI 93 FCI HN9 HN9 H 0 1 N N N N N N 82.232 73.602 61.687 82.385 72.720 61.172 HN9 FCI 94 FCI H18 H18 H 0 1 N N N N N N 83.706 71.003 63.977 86.297 70.874 62.837 H18 FCI 95 # 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 FCI C1 C10 SING N N 1 N N FCI C1 N7 SING N N 2 N N FCI C1 O1 DOUB N N 3 N N FCI C2 C11 SING N N 4 N N FCI C2 N9 SING N N 5 N N FCI C2 O2 DOUB N N 6 N N FCI C3 C36 SING N N 7 N N FCI C3 N5 SING N N 8 N N FCI C3 O3 DOUB N N 9 N N FCI C4 C13 SING N N 10 N N FCI C4 N1 SING N N 11 N N FCI C4 O4 DOUB N N 12 N N FCI C5 C14 SING N N 13 N N FCI C5 N2 SING N N 14 N N FCI C5 O5 DOUB N N 15 N N FCI C6 C35 SING N N 16 N N FCI C6 N6 SING N N 17 N N FCI C6 O6 DOUB N N 18 N N FCI C7 C16 SING N N 19 N N FCI C7 N3 SING N N 20 N N FCI C7 O7 DOUB N N 21 N N FCI C8 C17 SING N N 22 N N FCI C8 N4 SING N N 23 N N FCI C8 O17 DOUB N N 24 N N FCI C9 C37 SING N N 25 N N FCI C9 N8 SING N N 26 N N FCI C9 O8 DOUB N N 27 N N FCI C10 C18 SING N N 28 N N FCI C10 N1 SING N N 29 N N FCI C10 H10 SING N N 30 N N FCI C11 C38 SING N N 31 N N FCI C11 N2 SING N N 32 N N FCI C11 H11 SING N N 33 N N FCI C13 C21 SING N N 34 N N FCI C13 N3 SING N N 35 N N FCI C13 H13 SING N N 36 N N FCI C14 N7 SING N N 37 N N FCI C14 H141 SING N N 38 N N FCI C14 H142 SING N N 39 N N FCI C16 C24 SING N N 40 N N FCI C16 N4 SING N N 41 N N FCI C16 H16 SING N N 42 N N FCI C17 N9 SING N N 43 N N FCI C17 H171 SING N N 44 N N FCI C17 H172 SING N N 45 N N FCI C18 C25 SING N N 46 N N FCI C18 H181 SING N N 47 N N FCI C18 H182 SING N N 48 N N FCI C21 C27 SING N N 49 N N FCI C21 H211 SING N N 50 N N FCI C21 H212 SING N N 51 N N FCI C24 C29 SING N N 52 N N FCI C24 H241 SING N N 53 N N FCI C24 H242 SING N N 54 N N FCI C25 C30 SING N N 55 N N FCI C25 H251 SING N N 56 N N FCI C25 H252 SING N N 57 N N FCI C27 C32 SING N N 58 N N FCI C27 H271 SING N N 59 N N FCI C27 H272 SING N N 60 N N FCI C29 C34 SING N N 61 N N FCI C29 H291 SING N N 62 N N FCI C29 H292 SING N N 63 N N FCI C30 N5 SING N N 64 N N FCI C30 H301 SING N N 65 N N FCI C30 H302 SING N N 66 N N FCI C32 N6 SING N N 67 N N FCI C32 H321 SING N N 68 N N FCI C32 H322 SING N N 69 N N FCI C34 N8 SING N N 70 N N FCI C34 H341 SING N N 71 N N FCI C34 H342 SING N N 72 N N FCI C35 H351 SING N N 73 N N FCI C35 H352 SING N N 74 N N FCI C35 H353 SING N N 75 N N FCI C36 H361 SING N N 76 N N FCI C36 H362 SING N N 77 N N FCI C36 H363 SING N N 78 N N FCI C37 H371 SING N N 79 N N FCI C37 H372 SING N N 80 N N FCI C37 H373 SING N N 81 N N FCI C38 O18 SING N N 82 N N FCI C38 H381 SING N N 83 N N FCI C38 H382 SING N N 84 N N FCI FE O3 SING N N 85 Y N FCI FE O6 SING N N 86 Y N FCI FE O8 SING N N 87 Y N FCI FE O10 SING N N 88 Y N FCI FE O11 SING N N 89 Y N FCI FE O14 SING N N 90 Y N FCI N1 HN1 SING N N 91 N N FCI N2 HN2 SING N N 92 N N FCI N3 HN3 SING N N 93 N N FCI N4 HN4 SING N N 94 N N FCI N5 O10 SING N N 95 N N FCI N6 O11 SING N N 96 N N FCI N7 HN7 SING N N 97 N N FCI N8 O14 SING N N 98 N N FCI N9 HN9 SING N N 99 N N FCI O18 H18 SING N N 100 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 FCI InChI InChI 1.06 "InChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22+;/m0./s1" FCI InChIKey InChI 1.06 FNBCUYMSQPYITB-AFXYHRJJSA-N FCI SMILES_CANONICAL CACTVS 3.385 "CC(=O)[N@]1CCC[C@@H]2NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H]3CCC[N@](O[Fe](O1)O[N@@](CCC[C@H](NC2=O)C(=O)N3)C(=O)C)C(=O)C" FCI SMILES CACTVS 3.385 "CC(=O)[N]1CCC[CH]2NC(=O)CNC(=O)[CH](CO)NC(=O)CNC(=O)[CH]3CCC[N](O[Fe](O1)O[N](CCC[CH](NC2=O)C(=O)N3)C(=O)C)C(=O)C" FCI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)CO)C" FCI SMILES "OpenEye OEToolkits" 2.0.7 "CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)CO)C" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id FCI _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 1FCP # _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 FCI _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 1FCP # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FCI "Create component" 1999-07-08 RCSB FCI "Modify descriptor" 2023-09-23 RCSB FCI "Other modification" 2026-07-17 RCSB FCI "Other modification" 2026-07-31 RCSB #