data_CPO # _chem_comp.id CPO _chem_comp.name COPROGEN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H53 Fe N6 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2000-05-17 _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 821.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CPO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 CPO C1 C1 C 0 1 N N N N N N -29.212 30.563 -3.623 -4.897 -3.100 -2.530 C1 CPO 1 CPO C2 C2 C 0 1 N N S N N N -28.485 31.207 -4.807 -5.140 -1.648 -2.908 C2 CPO 2 CPO C3 C3 C 0 1 N N N N N N -29.144 30.831 -6.191 -3.806 -0.894 -3.077 C3 CPO 3 CPO C4 C4 C 0 1 N N N N N N -30.417 29.924 -6.321 -3.865 0.550 -3.591 C4 CPO 4 CPO C5 C5 C 0 1 N N N N N N -30.844 29.430 -7.699 -2.562 1.362 -3.502 C5 CPO 5 CPO N1 N1 N 0 1 N N S N N N -30.461 28.048 -7.831 -1.886 1.351 -2.202 N1 CPO 6 CPO C6 C6 C 0 1 N N N N N N -29.648 27.664 -8.796 -2.132 2.077 -1.058 C6 CPO 7 CPO O1 O1 O 0 1 N N N N N N -30.356 30.870 -3.359 -4.548 -3.907 -3.401 O1 CPO 8 CPO N2 N2 N 0 1 N N N N N N -27.153 30.758 -4.970 -6.039 -0.995 -1.954 N2 CPO 9 CPO O2 O2 O -1 1 N N N N N N -30.926 27.129 -6.961 -0.943 0.437 -2.168 O2 CPO 10 CPO O3 O3 O 0 1 N N N N N N -29.341 26.504 -8.879 -1.203 2.166 -0.255 O3 CPO 11 CPO C7 C7 C 0 1 N N N N N N -26.493 29.824 -4.208 -6.282 -1.372 -0.698 C7 CPO 12 CPO C8 C8 C 0 1 N N S N N N -27.252 29.127 -2.993 -5.516 -2.572 -0.159 C8 CPO 13 CPO C9 C9 C 0 1 N N N N N N -27.531 27.787 -3.679 -4.392 -2.121 0.806 C9 CPO 14 CPO C10 C10 C 0 1 N N N N N N -26.521 26.633 -3.678 -3.160 -3.025 1.013 C10 CPO 15 CPO C11 C11 C 0 1 N N N N N N -26.891 25.371 -4.496 -2.023 -2.852 -0.003 C11 CPO 16 CPO O4 O4 O 0 1 N N N N N N -25.335 29.504 -4.424 -7.088 -0.784 0.034 O4 CPO 17 CPO N3 N3 N 0 1 N N N N N N -28.565 29.617 -2.851 -5.071 -3.443 -1.253 N3 CPO 18 CPO C12 C12 C 0 1 N N N N N N -27.579 27.041 -11.227 -3.374 3.285 1.695 C12 CPO 19 CPO C13 C13 C 0 1 N N N N N N -28.477 28.338 -11.125 -4.030 3.205 0.337 C13 CPO 20 CPO C14 C14 C 0 1 N N N N N N -28.733 29.210 -12.396 -5.450 3.747 0.270 C14 CPO 21 CPO C15 C15 C 0 1 N N N N N N -27.454 30.011 -12.619 -6.520 2.690 0.468 C15 CPO 22 CPO O5 O5 O 0 1 N N N N N N -27.501 30.544 -13.869 -7.817 3.263 0.435 O5 CPO 23 CPO C16 C16 C 0 1 N N N N N N -29.074 28.720 -9.842 -3.477 2.691 -0.772 C16 CPO 24 CPO FE FE FE ? 0 N N N N N N -29.984 25.377 -7.298 0.126 0.576 -0.463 FE CPO 25 CPO N4 N4 N 0 1 N N S N N N -28.162 25.299 -5.248 -1.049 -1.797 0.282 N4 CPO 26 CPO C17 C17 C 0 1 N N N N N N -29.239 24.750 -4.704 0.227 -1.985 0.671 C17 CPO 27 CPO C18 C18 C 0 1 N N N N N N -29.199 24.189 -3.234 0.530 -2.936 1.775 C18 CPO 28 CPO C19 C19 C 0 1 N N N N N N -28.752 22.976 -2.859 1.610 -3.700 1.941 C19 CPO 29 CPO C20 C20 C 0 1 N N N N N N -29.162 22.398 -1.516 2.225 -3.841 3.340 C20 CPO 30 CPO C21 C21 C 0 1 N N N N N N -30.284 21.334 -1.712 3.268 -2.798 3.691 C21 CPO 31 CPO O6 O6 O 0 1 N N N N N N -31.481 22.022 -2.178 4.114 -2.636 2.514 O6 CPO 32 CPO O7 O7 O -1 1 N N N N N N -28.236 25.784 -6.458 -1.475 -0.566 0.229 O7 CPO 33 CPO O8 O8 O 0 1 N N N N N N -30.333 24.699 -5.391 1.106 -1.339 0.097 O8 CPO 34 CPO C23 C23 C 0 1 N N N N N N -31.800 21.527 -3.514 4.254 -1.450 1.915 C23 CPO 35 CPO C24 C24 C 0 1 N N R N N N -32.448 22.488 -4.571 4.595 -1.655 0.435 C24 CPO 36 CPO C25 C25 C 0 1 N N N N N N -33.299 21.735 -5.609 5.113 -0.421 -0.339 C25 CPO 37 CPO C26 C26 C 0 1 N N N N N N -33.832 22.643 -6.753 4.590 -0.215 -1.788 C26 CPO 38 CPO C27 C27 C 0 1 N N N N N N -32.864 22.640 -7.957 3.744 1.022 -2.140 C27 CPO 39 CPO N5 N5 N 0 1 N N S N N N -31.716 23.409 -7.941 2.630 1.308 -1.228 N5 CPO 40 CPO C28 C28 C 0 1 N N N N N N -30.563 22.866 -8.069 2.539 2.015 -0.045 C28 CPO 41 CPO C29 C29 C 0 1 N N N N N N -30.419 21.284 -8.254 3.658 2.946 0.329 C29 CPO 42 CPO C30 C30 C 0 1 N N N N N N -29.456 20.540 -7.292 3.791 3.973 1.178 C30 CPO 43 CPO C31 C31 C 0 1 N N N N N N -29.884 19.052 -6.896 5.128 4.694 1.252 C31 CPO 44 CPO C32 C32 C 0 1 N N N N N N -28.625 18.276 -6.367 5.373 5.675 0.119 C32 CPO 45 CPO O9 O9 O 0 1 N N N N N N -28.763 18.116 -4.941 6.759 5.804 -0.155 O9 CPO 46 CPO O10 O10 O 0 1 N N N N N N -31.548 20.335 -3.819 4.162 -0.385 2.464 O10 CPO 47 CPO O11 O11 O -1 1 N N N N N N -31.796 24.752 -7.796 1.523 0.872 -1.751 O11 CPO 48 CPO O12 O12 O 0 1 N N N N N N -29.564 23.577 -8.057 1.582 1.771 0.698 O12 CPO 49 CPO C33 C33 C 0 1 N N N N N N -28.791 21.354 -6.302 2.720 4.525 2.086 C33 CPO 50 CPO N6 N6 N 0 1 N N N N N N -33.382 23.205 -3.859 5.524 -2.772 0.288 N6 CPO 51 CPO C34 C34 C 0 1 N N N N N N -33.303 24.447 -3.305 5.461 -3.684 -0.695 C34 CPO 52 CPO O13 O13 O 0 1 N N N N N N -32.792 25.420 -3.976 4.634 -3.620 -1.626 O13 CPO 53 CPO C35 C35 C 0 1 N N N N N N -33.827 24.692 -1.876 6.442 -4.849 -0.624 C35 CPO 54 CPO "CJ'" "C19'" C 0 1 N N N N N N ? ? ? 2.192 -4.601 0.880 "CJ'" CPO 55 CPO H21 H21 H 0 1 N N N N N N -28.539 32.279 -4.567 -5.566 -1.648 -3.790 H21 CPO 56 CPO H31 H31 H 0 1 N N N N N N -29.430 31.792 -6.643 -3.247 -1.416 -3.686 H31 CPO 57 CPO H32 H32 H 0 1 N N N N N N -28.357 30.302 -6.749 -3.376 -0.900 -2.198 H32 CPO 58 CPO H41 H41 H 0 1 N N N N N N -30.219 29.025 -5.718 -4.563 1.033 -3.100 H41 CPO 59 CPO H42 H42 H 0 1 N N N N N N -31.259 30.515 -5.930 -4.157 0.534 -4.526 H42 CPO 60 CPO H51 H51 H 0 1 N N N N N N -31.935 29.526 -7.807 -2.767 2.277 -3.730 H51 CPO 61 CPO H52 H52 H 0 1 N N N N N N -30.350 30.029 -8.478 -1.954 1.028 -4.175 H52 CPO 62 CPO HN21 HN21 H 0 0 N N N N N N -26.635 31.165 -5.722 -6.463 -0.299 -2.251 HN21 CPO 63 CPO H81 H81 H 0 1 N N N N N N -26.705 29.204 -2.042 -6.143 -3.080 0.395 H81 CPO 64 CPO H91 H91 H 0 1 N N N N N N -28.428 27.388 -3.184 -4.826 -2.001 1.674 H91 CPO 65 CPO H92 H92 H 0 1 N N N N N N -27.692 28.031 -4.739 -4.084 -1.239 0.514 H92 CPO 66 CPO H101 H101 H 0 0 N N N N N N -25.584 27.026 -4.099 -3.447 -3.963 1.003 H101 CPO 67 CPO H102 H102 H 0 0 N N N N N N -26.398 26.314 -2.632 -2.801 -2.863 1.910 H102 CPO 68 CPO H111 H111 H 0 0 N N N N N N -26.093 25.254 -5.244 -2.415 -2.675 -0.869 H111 CPO 69 CPO H112 H112 H 0 0 N N N N N N -26.923 24.543 -3.772 -1.558 -3.695 -0.073 H112 CPO 70 CPO HN31 HN31 H 0 0 N N N N N N -29.096 29.232 -2.096 -4.936 -4.274 -1.043 HN31 CPO 71 CPO H121 H121 H 0 0 N N N N N N -27.513 26.561 -10.239 -4.045 3.369 2.392 H121 CPO 72 CPO H122 H122 H 0 0 N N N N N N -28.028 26.340 -11.946 -2.785 4.053 1.725 H122 CPO 73 CPO H123 H123 H 0 0 N N N N N N -26.571 27.319 -11.567 -2.857 2.481 1.853 H123 CPO 74 CPO H141 H141 H 0 0 N N N N N N -28.949 28.573 -13.267 -5.591 4.170 -0.601 H141 CPO 75 CPO H142 H142 H 0 0 N N N N N N -29.590 29.882 -12.240 -5.568 4.440 0.949 H142 CPO 76 CPO H151 H151 H 0 0 N N N N N N -27.380 30.815 -11.871 -6.384 2.246 1.329 H151 CPO 77 CPO H152 H152 H 0 0 N N N N N N -26.578 29.352 -12.525 -6.446 2.015 -0.236 H152 CPO 78 CPO H05 H05 H 0 1 N N N N N N -26.712 31.048 -14.029 -8.390 2.650 0.547 H05 CPO 79 CPO H161 H161 H 0 0 N N N N N N -29.127 29.770 -9.593 -4.012 2.736 -1.536 H161 CPO 80 CPO H181 H181 H 0 0 N N N N N N -29.565 24.839 -2.453 -0.133 -3.008 2.430 H181 CPO 81 CPO H201 H201 H 0 0 N N N N N N -28.290 21.923 -1.044 2.639 -4.725 3.427 H201 CPO 82 CPO H202 H202 H 0 0 N N N N N N -29.537 23.207 -0.872 1.509 -3.788 4.008 H202 CPO 83 CPO H211 H211 H 0 0 N N N N N N -29.967 20.587 -2.455 3.810 -3.106 4.447 H211 CPO 84 CPO H212 H212 H 0 0 N N N N N N -30.490 20.826 -0.759 2.829 -1.959 3.942 H212 CPO 85 CPO H241 H241 H 0 0 N N N N N N -31.650 23.054 -5.075 3.738 -1.918 0.005 H241 CPO 86 CPO H251 H251 H 0 0 N N N N N N -32.674 20.949 -6.059 6.091 -0.481 -0.382 H251 CPO 87 CPO H252 H252 H 0 0 N N N N N N -34.164 21.296 -5.089 4.906 0.375 0.178 H252 CPO 88 CPO H261 H261 H 0 0 N N N N N N -34.812 22.267 -7.081 4.074 -1.006 -2.058 H261 CPO 89 CPO H262 H262 H 0 0 N N N N N N -33.931 23.672 -6.376 5.372 -0.206 -2.382 H262 CPO 90 CPO H271 H271 H 0 0 N N N N N N -32.528 21.599 -8.070 3.391 0.893 -3.031 H271 CPO 91 CPO H272 H272 H 0 0 N N N N N N -33.452 22.994 -8.817 4.329 1.785 -2.178 H272 CPO 92 CPO H292 H292 H 0 0 N N N N N N -30.970 20.755 -9.018 4.444 2.713 -0.119 H292 CPO 93 CPO H311 H311 H 0 0 N N N N N N -30.653 19.087 -6.110 5.846 4.030 1.248 H311 CPO 94 CPO H312 H312 H 0 0 N N N N N N -30.289 18.538 -7.780 5.190 5.179 2.099 H312 CPO 95 CPO H321 H321 H 0 0 N N N N N N -28.562 17.290 -6.850 5.010 6.550 0.363 H321 CPO 96 CPO H322 H322 H 0 0 N N N N N N -27.711 18.845 -6.594 4.913 5.372 -0.690 H322 CPO 97 CPO H09 H09 H 0 1 N N N N N N -28.010 17.648 -4.600 6.863 6.342 -0.800 H09 CPO 98 CPO H331 H331 H 0 0 N N N N N N -28.139 20.720 -5.683 1.890 4.046 1.953 H331 CPO 99 CPO H332 H332 H 0 0 N N N N N N -28.185 22.121 -6.806 2.576 5.464 1.890 H332 CPO 100 CPO H333 H333 H 0 0 N N N N N N -29.542 21.841 -5.663 2.996 4.431 3.011 H333 CPO 101 CPO HN61 HN61 H 0 0 N N N N N N -34.258 22.741 -3.727 6.159 -2.810 0.890 HN61 CPO 102 CPO H351 H351 H 0 0 N N N N N N -33.680 25.748 -1.607 7.070 -4.716 0.101 H351 CPO 103 CPO H352 H352 H 0 0 N N N N N N -34.899 24.449 -1.832 6.929 -4.913 -1.460 H352 CPO 104 CPO H353 H353 H 0 0 N N N N N N -33.277 24.054 -1.169 5.955 -5.674 -0.476 H353 CPO 105 CPO H191 H191 H 0 0 N N N N N N ? ? ? 1.803 -4.390 0.017 H191 CPO 106 CPO H192 H192 H 0 0 N N N N N N ? ? ? 1.998 -5.526 1.098 H192 CPO 107 CPO H193 H193 H 0 0 N N N N N N ? ? ? 3.151 -4.480 0.836 H193 CPO 108 # 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 CPO C1 C2 SING N N 1 N N CPO C1 O1 DOUB N N 2 N N CPO C1 N3 SING N N 3 N N CPO C2 C3 SING N N 4 N N CPO C2 N2 SING N N 5 N N CPO C2 H21 SING N N 6 N N CPO C3 C4 SING N N 7 N N CPO C3 H31 SING N N 8 N N CPO C3 H32 SING N N 9 N N CPO C4 C5 SING N N 10 N N CPO C4 H41 SING N N 11 N N CPO C4 H42 SING N N 12 N N CPO C5 N1 SING N N 13 N N CPO C5 H51 SING N N 14 N N CPO C5 H52 SING N N 15 N N CPO N1 C6 SING N N 16 N N CPO N1 O2 SING N N 17 N N CPO C6 O3 DOUB N N 18 N N CPO C6 C16 SING N N 19 N N CPO N2 C7 SING N N 20 N N CPO N2 HN21 SING N N 21 N N CPO O2 FE SING N N 22 Y N CPO O3 FE SING N N 23 Y N CPO C7 C8 SING N N 24 N N CPO C7 O4 DOUB N N 25 N N CPO C8 C9 SING N N 26 N N CPO C8 N3 SING N N 27 N N CPO C8 H81 SING N N 28 N N CPO C9 C10 SING N N 29 N N CPO C9 H91 SING N N 30 N N CPO C9 H92 SING N N 31 N N CPO C10 C11 SING N N 32 N N CPO C10 H101 SING N N 33 N N CPO C10 H102 SING N N 34 N N CPO C11 N4 SING N N 35 N N CPO C11 H111 SING N N 36 N N CPO C11 H112 SING N N 37 N N CPO N3 HN31 SING N N 38 N N CPO C12 C13 SING N N 39 N N CPO C12 H121 SING N N 40 N N CPO C12 H122 SING N N 41 N N CPO C12 H123 SING N N 42 N N CPO C13 C14 SING N N 43 N N CPO C13 C16 DOUB N E 44 N N CPO C14 C15 SING N N 45 N N CPO C14 H141 SING N N 46 N N CPO C14 H142 SING N N 47 N N CPO C15 O5 SING N N 48 N N CPO C15 H151 SING N N 49 N N CPO C15 H152 SING N N 50 N N CPO O5 H05 SING N N 51 N N CPO C16 H161 SING N N 52 N N CPO FE O7 SING N N 53 Y N CPO FE O8 SING N N 54 Y N CPO FE O11 SING N N 55 Y N CPO FE O12 SING N N 56 Y N CPO N4 C17 SING N N 57 N N CPO N4 O7 SING N N 58 N N CPO C17 C18 SING N N 59 N N CPO C17 O8 DOUB N N 60 N N CPO C18 C19 DOUB N E 61 N N CPO C18 H181 SING N N 62 N N CPO C19 C20 SING N N 63 N N CPO C19 "CJ'" SING N N 64 N N CPO C20 C21 SING N N 65 N N CPO C20 H201 SING N N 66 N N CPO C20 H202 SING N N 67 N N CPO C21 O6 SING N N 68 N N CPO C21 H211 SING N N 69 N N CPO C21 H212 SING N N 70 N N CPO O6 C23 SING N N 71 N N CPO C23 C24 SING N N 72 N N CPO C23 O10 DOUB N N 73 N N CPO C24 C25 SING N N 74 N N CPO C24 N6 SING N N 75 N N CPO C24 H241 SING N N 76 N N CPO C25 C26 SING N N 77 N N CPO C25 H251 SING N N 78 N N CPO C25 H252 SING N N 79 N N CPO C26 C27 SING N N 80 N N CPO C26 H261 SING N N 81 N N CPO C26 H262 SING N N 82 N N CPO C27 N5 SING N N 83 N N CPO C27 H271 SING N N 84 N N CPO C27 H272 SING N N 85 N N CPO N5 C28 SING N N 86 N N CPO N5 O11 SING N N 87 N N CPO C28 C29 SING N N 88 N N CPO C28 O12 DOUB N N 89 N N CPO C29 C30 DOUB N E 90 N N CPO C29 H292 SING N N 91 N N CPO C30 C31 SING N N 92 N N CPO C30 C33 SING N N 93 N N CPO C31 C32 SING N N 94 N N CPO C31 H311 SING N N 95 N N CPO C31 H312 SING N N 96 N N CPO C32 O9 SING N N 97 N N CPO C32 H321 SING N N 98 N N CPO C32 H322 SING N N 99 N N CPO O9 H09 SING N N 100 N N CPO C33 H331 SING N N 101 N N CPO C33 H332 SING N N 102 N N CPO C33 H333 SING N N 103 N N CPO N6 C34 SING N N 104 N N CPO N6 HN61 SING N N 105 N N CPO C34 O13 DOUB N N 106 N N CPO C34 C35 SING N N 107 N N CPO C35 H351 SING N N 108 N N CPO C35 H352 SING N N 109 N N CPO C35 H353 SING N N 110 N N CPO "CJ'" H191 SING N N 111 N N CPO "CJ'" H192 SING N N 112 N N CPO "CJ'" H193 SING N N 113 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 CPO InChI InChI 1.02 "InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29+;/m0./s1" CPO InChIKey InChI 1.02 FQIVLXIUJLOKPL-FMHWUFKWSA-N CPO SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@@H]1CCC[N@]2O[Fe]3|45(|O=C(\C=C(/C)CCO)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O5)|O=C2\C=C(C)\CCO" CPO SMILES CACTVS 3.352 "CC(=O)N[CH]1CCC[N]2O[Fe]3|45(|O=C(C=C(C)CCO)[N](CCC[CH]6NC(=O)[CH](CCC[N](O3)C(=O|4)C=C(C)CCOC1=O)NC6=O)O5)|O=C2C=C(C)CCO" CPO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCC[C@H](C(=O)OCC1)NC(=O)C)C=C(C)CCO" CPO SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id CPO _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 1ESZ # _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 CPO _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 1ESZ # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CPO "Other modification" 2026-07-17 RCSB CPO "Other modification" 2026-07-31 RCSB #