data_CM1 # _chem_comp.id CM1 _chem_comp.name "CARBOXYMYCOBACTIN S" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H49 Fe N5 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2004-08-30 _chem_comp.pdbx_modified_date 2026-09-16 _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 799.646 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 1X89 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 CM1 FE FE FE ? 0 N N N N N N 49.516 38.524 41.787 -0.202 2.664 -0.098 FE CM1 1 CM1 O2 O2 O -1 1 N N N N N N 49.906 39.760 43.282 0.995 4.190 -0.780 O2 CM1 2 CM1 C3 C3 C 0 1 Y N N N N N 50.971 40.369 43.702 0.634 5.359 -1.094 C3 CM1 3 CM1 C4 C4 C 0 1 Y N N N N N 50.866 41.057 44.999 1.329 5.960 -2.179 C4 CM1 4 CM1 C5 C5 C 0 1 Y N N N N N 51.987 41.704 45.533 1.022 7.245 -2.579 C5 CM1 5 CM1 C6 C6 C 0 1 Y N N N N N 53.263 41.709 44.826 0.051 7.961 -1.921 C6 CM1 6 CM1 C7 C7 C 0 1 Y N N N N N 53.409 41.039 43.516 -0.631 7.403 -0.852 C7 CM1 7 CM1 C8 C8 C 0 1 Y N N N N N 52.259 40.379 42.977 -0.346 6.102 -0.397 C8 CM1 8 CM1 C10 C10 C 0 1 N N N N N N 52.272 39.755 41.724 -1.088 5.514 0.727 C10 CM1 9 CM1 N11 N11 N 0 1 N N N N N N 51.463 39.053 41.046 -1.098 4.286 1.053 N11 CM1 10 CM1 C12 C12 C 0 1 N N S N N N 52.033 38.626 39.695 -1.874 4.163 2.299 C12 CM1 11 CM1 C13 C13 C 0 1 N N N N N N 53.447 39.303 39.682 -2.460 5.561 2.514 C13 CM1 12 CM1 O14 O14 O 0 1 N N N N N N 53.524 40.015 41.039 -1.803 6.373 1.509 O14 CM1 13 CM1 C15 C15 C 0 1 N N N N N N 52.236 37.177 39.525 -2.899 3.038 2.142 C15 CM1 14 CM1 O16 O16 O 0 1 N N N N N N 52.888 36.844 38.503 -3.494 2.890 1.073 O16 CM1 15 CM1 N17 N17 N 0 1 N N N N N N 51.791 36.131 40.312 -2.978 2.171 3.171 N17 CM1 16 CM1 C18 C18 C 0 1 N N S N N N 52.041 34.673 40.017 -3.327 0.766 3.006 C18 CM1 17 CM1 C19 C19 C 0 1 N N N N N N 51.608 34.196 38.696 -4.843 0.601 2.996 C19 CM1 18 CM1 O20 O20 O 0 1 N N N N N N 52.072 33.183 38.103 -5.549 0.541 3.965 O20 CM1 19 CM1 O21 O21 O 0 1 N N N N N N 50.611 34.852 38.006 -5.244 0.584 1.712 O21 CM1 20 CM1 C22 C22 C 0 1 N N S N N N 50.083 34.342 36.704 -6.555 0.129 1.253 C22 CM1 21 CM1 C23 C23 C 0 1 N N N N N N 48.841 33.482 36.983 -7.326 1.366 0.838 C23 CM1 22 CM1 C25 C25 C 0 1 N N N N N N 49.874 35.548 35.805 -6.318 -0.882 0.130 C25 CM1 23 CM1 C27 C27 C 0 1 N N N N N N 48.763 36.426 36.097 -4.886 -1.400 0.072 C27 CM1 24 CM1 O28 O28 O 0 1 N N N N N N 48.092 37.075 35.339 -4.598 -2.474 0.623 O28 CM1 25 CM1 N29 N29 N 0 1 N N N N N N 48.420 36.553 37.465 -3.987 -0.656 -0.613 N29 CM1 26 CM1 C30 C30 C 0 1 N N S N N N 47.548 37.662 37.969 -2.542 -0.851 -0.528 C30 CM1 27 CM1 C31 C31 C 0 1 N N N N N N 46.200 37.100 38.439 -2.006 -1.943 -1.471 C31 CM1 28 CM1 C32 C32 C 0 1 N N N N N N 45.050 38.165 38.745 -2.292 -1.776 -2.974 C32 CM1 29 CM1 C33 C33 C 0 1 N N N N N N 45.445 39.565 39.560 -1.654 -0.570 -3.664 C33 CM1 30 CM1 C34 C34 C 0 1 N N N N N N 46.757 40.191 39.098 -2.194 0.794 -3.197 C34 CM1 31 CM1 N35 N35 N 0 1 N N R N N N 47.826 39.384 39.771 -1.746 1.177 -1.855 N35 CM1 32 CM1 O36 O36 O -1 1 N N N N N N 48.289 39.872 40.918 -1.241 2.386 -1.882 O36 CM1 33 CM1 C37 C37 C 0 1 N N N N N N 48.186 38.210 39.288 -1.817 0.501 -0.685 C37 CM1 34 CM1 O38 O38 O 0 1 N N N N N N 49.041 37.509 39.985 -1.282 0.974 0.318 O38 CM1 35 CM1 C39 C39 C 0 1 N N N N N N 51.386 33.771 41.124 -2.570 -0.132 4.014 C39 CM1 36 CM1 C40 C40 C 0 1 N N N N N N 49.829 33.867 41.107 -1.159 -0.597 3.557 C40 CM1 37 CM1 C41 C41 C 0 1 N N N N N N 49.291 33.503 42.573 -0.005 0.413 3.647 C41 CM1 38 CM1 C42 C42 C 0 1 N N N N N N 49.669 34.626 43.636 1.168 0.186 2.664 C42 CM1 39 CM1 N43 N43 N 0 1 N N R N N N 49.221 35.972 43.113 1.318 1.170 1.555 N43 CM1 40 CM1 O44 O44 O -1 1 N N N N N N 50.215 36.757 42.482 0.872 2.336 1.594 O44 CM1 41 CM1 C45 C45 C 0 1 N N S N N N 48.009 36.538 43.157 1.770 0.709 0.224 C45 CM1 42 CM1 O46 O46 O -1 1 N N N N N N 47.826 37.721 42.622 1.180 1.494 -0.807 O46 CM1 43 CM1 C47 C47 C 0 1 N N N N N N 46.840 35.755 43.851 3.279 0.782 0.091 C47 CM1 44 CM1 C48 C48 C 0 1 N N N N N N 45.574 36.153 43.723 4.163 -0.102 -0.388 C48 CM1 45 CM1 C49 C49 C 0 1 N N N N N N 44.737 37.307 43.006 3.969 -1.494 -0.960 C49 CM1 46 CM1 C50 C50 C 0 1 N N N N N N 44.377 38.488 44.239 5.048 -2.534 -0.602 C50 CM1 47 CM1 C51 C51 C 0 1 N N N N N N 43.304 39.557 43.797 5.727 -3.244 -1.778 C51 CM1 48 CM1 C52 C52 C 0 1 N N N N N N 43.369 40.866 43.619 6.703 -4.365 -1.423 C52 CM1 49 CM1 C53 C53 C 0 1 N N N N N N 44.241 41.980 43.135 7.738 -4.726 -2.491 C53 CM1 50 CM1 C54 C54 C 0 1 N N N N N N 44.707 43.346 42.610 8.361 -6.111 -2.352 C54 CM1 51 CM1 C55 C55 C 0 1 N N N N N N 45.056 43.960 41.282 9.542 -6.362 -3.272 C55 CM1 52 CM1 O56 O56 O -1 1 N N N N N N 44.383 44.828 40.748 9.313 -6.665 -4.462 O56 CM1 53 CM1 O57 O57 O 0 1 N N N N N N 46.122 43.460 40.750 10.694 -6.255 -2.799 O57 CM1 54 CM1 H4 H4 H 0 1 N N N N N N 49.929 41.063 45.536 1.995 5.471 -2.629 H4 CM1 55 CM1 H5 H5 H 0 1 N N N N N N 51.906 42.208 46.485 1.483 7.630 -3.307 H5 CM1 56 CM1 H6 H6 H 0 1 N N N N N N 54.113 42.209 45.266 -0.155 8.838 -2.200 H6 CM1 57 CM1 H7 H7 H 0 1 N N N N N N 54.349 41.047 42.985 -1.293 7.911 -0.417 H7 CM1 58 CM1 H12 H12 H 0 1 N N N N N N 51.420 39.035 38.878 -1.254 3.953 3.041 H12 CM1 59 CM1 H131 1H13 H 0 0 N N N N N N 54.242 38.548 39.590 -2.256 5.894 3.413 H131 CM1 60 CM1 H132 2H13 H 0 0 N N N N N N 53.529 40.024 38.856 -3.431 5.573 2.382 H132 CM1 61 CM1 H17 H17 H 0 1 N N N N N N 51.267 36.357 41.133 -2.861 2.472 3.980 H17 CM1 62 CM1 H18 H18 H 0 1 N N N N N N 53.127 34.511 40.088 -3.010 0.473 2.115 H18 CM1 63 CM1 H22 H22 H 0 1 N N N N N N 50.847 33.698 36.244 -7.034 -0.326 1.991 H22 CM1 64 CM1 H231 1H23 H 0 0 N N N N N N 48.439 33.098 36.034 -8.210 1.109 0.523 H231 CM1 65 CM1 H232 2H23 H 0 0 N N N N N N 49.118 32.638 37.632 -6.849 1.824 0.125 H232 CM1 66 CM1 H233 3H23 H 0 0 N N N N N N 48.076 34.094 37.484 -7.416 1.961 1.601 H233 CM1 67 CM1 H251 1H25 H 0 0 N N N N N N 50.791 36.154 35.851 -6.545 -0.474 -0.732 H251 CM1 68 CM1 H252 2H25 H 0 0 N N N N N N 49.734 35.172 34.781 -6.924 -1.641 0.266 H252 CM1 69 CM1 H29 H29 H 0 1 N N N N N N 48.771 35.880 38.116 -4.287 -0.029 -1.144 H29 CM1 70 CM1 H30 H30 H 0 1 N N N N N N 47.419 38.462 37.225 -2.347 -1.152 0.401 H30 CM1 71 CM1 H311 1H31 H 0 0 N N N N N N 45.829 36.424 37.655 -2.383 -2.803 -1.187 H311 CM1 72 CM1 H312 2H31 H 0 0 N N N N N N 46.380 36.528 39.361 -1.034 -2.000 -1.352 H312 CM1 73 CM1 H321 1H32 H 0 0 N N N N N N 44.622 38.465 37.777 -3.266 -1.731 -3.098 H321 CM1 74 CM1 H322 2H32 H 0 0 N N N N N N 44.283 37.650 39.342 -1.985 -2.590 -3.431 H322 CM1 75 CM1 H331 1H33 H 0 0 N N N N N N 44.638 40.296 39.407 -1.801 -0.646 -4.632 H331 CM1 76 CM1 H332 2H33 H 0 0 N N N N N N 45.529 39.332 40.632 -0.684 -0.589 -3.509 H332 CM1 77 CM1 H341 1H34 H 0 0 N N N N N N 46.853 40.126 38.004 -3.160 0.767 -3.210 H341 CM1 78 CM1 H342 2H34 H 0 0 N N N N N N 46.814 41.245 39.409 -1.912 1.464 -3.835 H342 CM1 79 CM1 H391 1H39 H 0 0 N N N N N N 51.680 32.725 40.950 -3.112 -0.930 4.187 H391 CM1 80 CM1 H392 2H39 H 0 0 N N N N N N 51.752 34.096 42.109 -2.480 0.351 4.862 H392 CM1 81 CM1 H401 1H40 H 0 0 N N N N N N 49.521 34.889 40.840 -1.229 -0.917 2.629 H401 CM1 82 CM1 H402 2H40 H 0 0 N N N N N N 49.420 33.157 40.373 -0.917 -1.378 4.100 H402 CM1 83 CM1 H411 1H41 H 0 0 N N N N N N 48.196 33.402 42.536 0.356 0.382 4.559 H411 CM1 84 CM1 H412 2H41 H 0 0 N N N N N N 49.737 32.549 42.889 -0.355 1.319 3.512 H412 CM1 85 CM1 H421 1H42 H 0 0 N N N N N N 49.164 34.415 44.590 1.082 -0.716 2.282 H421 CM1 86 CM1 H422 2H42 H 0 0 N N N N N N 50.758 34.635 43.791 1.998 0.197 3.186 H422 CM1 87 CM1 H45 H45 H 0 1 N N N N N N 48.264 37.011 44.117 1.476 -0.215 0.077 H45 CM1 88 CM1 H47 H47 H 0 1 N N N N N N 47.064 34.879 44.442 3.657 1.593 0.399 H47 CM1 89 CM1 H48 H48 H 0 1 N N N N N N 44.915 35.495 44.270 5.065 0.200 -0.372 H48 CM1 90 CM1 H491 1H49 H 0 0 N N N N N N 45.331 37.765 42.202 3.904 -1.420 -1.938 H491 CM1 91 CM1 H492 2H49 H 0 0 N N N N N N 43.806 36.898 42.587 3.102 -1.839 -0.659 H492 CM1 92 CM1 H501 1H50 H 0 0 N N N N N N 43.997 37.960 45.126 4.635 -3.214 -0.026 H501 CM1 93 CM1 H502 2H50 H 0 0 N N N N N N 45.307 39.015 44.497 5.745 -2.092 -0.068 H502 CM1 94 CM1 H511 1H51 H 0 0 N N N N N N 42.956 39.183 42.823 6.204 -2.567 -2.307 H511 CM1 95 CM1 H512 2H51 H 0 0 N N N N N N 42.503 39.439 44.542 5.028 -3.620 -2.356 H512 CM1 96 CM1 H521 1H52 H 0 0 N N N N N N 42.483 41.022 42.987 6.177 -5.168 -1.210 H521 CM1 97 CM1 H522 2H52 H 0 0 N N N N N N 43.156 41.214 44.641 7.187 -4.114 -0.605 H522 CM1 98 CM1 H531 1H53 H 0 0 N N N N N N 44.900 41.981 44.016 8.454 -4.054 -2.464 H531 CM1 99 CM1 H532 2H53 H 0 0 N N N N N N 44.709 41.398 42.327 7.315 -4.660 -3.375 H532 CM1 100 CM1 H541 1H54 H 0 0 N N N N N N 43.914 44.016 42.973 7.674 -6.786 -2.538 H541 CM1 101 CM1 H542 2H54 H 0 0 N N N N N N 45.625 43.516 43.192 8.658 -6.239 -1.425 H542 CM1 102 CM1 H56 H56 H 0 1 N N N N N N 44.768 45.057 39.910 12.789 -4.106 -1.544 H56 CM1 103 # 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 CM1 FE O2 SING N N 1 Y N CM1 FE O36 SING N N 2 Y N CM1 FE O44 SING N N 3 Y N CM1 FE O46 SING N N 4 Y N CM1 O2 C3 SING N N 5 N N CM1 C3 C4 DOUB Y N 6 N N CM1 C3 C8 SING Y N 7 N N CM1 C4 C5 SING Y N 8 N N CM1 C4 H4 SING N N 9 N N CM1 C5 C6 DOUB Y N 10 N N CM1 C5 H5 SING N N 11 N N CM1 C6 C7 SING Y N 12 N N CM1 C6 H6 SING N N 13 N N CM1 C7 C8 DOUB Y N 14 N N CM1 C7 H7 SING N N 15 N N CM1 C8 C10 SING N N 16 N N CM1 C10 N11 DOUB N N 17 N N CM1 C10 O14 SING N N 18 N N CM1 N11 C12 SING N N 19 N N CM1 C12 C13 SING N N 20 N N CM1 C12 C15 SING N N 21 N N CM1 C12 H12 SING N N 22 N N CM1 C13 O14 SING N N 23 N N CM1 C13 H131 SING N N 24 N N CM1 C13 H132 SING N N 25 N N CM1 C15 O16 DOUB N N 26 N N CM1 C15 N17 SING N N 27 N N CM1 N17 C18 SING N N 28 N N CM1 N17 H17 SING N N 29 N N CM1 C18 C19 SING N N 30 N N CM1 C18 C39 SING N N 31 N N CM1 C18 H18 SING N N 32 N N CM1 C19 O20 DOUB N N 33 N N CM1 C19 O21 SING N N 34 N N CM1 O21 C22 SING N N 35 N N CM1 C22 C23 SING N N 36 N N CM1 C22 C25 SING N N 37 N N CM1 C22 H22 SING N N 38 N N CM1 C23 H231 SING N N 39 N N CM1 C23 H232 SING N N 40 N N CM1 C23 H233 SING N N 41 N N CM1 C25 C27 SING N N 42 N N CM1 C25 H251 SING N N 43 N N CM1 C25 H252 SING N N 44 N N CM1 C27 O28 DOUB N N 45 N N CM1 C27 N29 SING N N 46 N N CM1 N29 C30 SING N N 47 N N CM1 N29 H29 SING N N 48 N N CM1 C30 C31 SING N N 49 N N CM1 C30 C37 SING N N 50 N N CM1 C30 H30 SING N N 51 N N CM1 C31 C32 SING N N 52 N N CM1 C31 H311 SING N N 53 N N CM1 C31 H312 SING N N 54 N N CM1 C32 C33 SING N N 55 N N CM1 C32 H321 SING N N 56 N N CM1 C32 H322 SING N N 57 N N CM1 C33 C34 SING N N 58 N N CM1 C33 H331 SING N N 59 N N CM1 C33 H332 SING N N 60 N N CM1 C34 N35 SING N N 61 N N CM1 C34 H341 SING N N 62 N N CM1 C34 H342 SING N N 63 N N CM1 N35 O36 SING N N 64 N N CM1 N35 C37 SING N N 65 N N CM1 C37 O38 DOUB N N 66 N N CM1 C39 C40 SING N N 67 N N CM1 C39 H391 SING N N 68 N N CM1 C39 H392 SING N N 69 N N CM1 C40 C41 SING N N 70 N N CM1 C40 H401 SING N N 71 N N CM1 C40 H402 SING N N 72 N N CM1 C41 C42 SING N N 73 N N CM1 C41 H411 SING N N 74 N N CM1 C41 H412 SING N N 75 N N CM1 C42 N43 SING N N 76 N N CM1 C42 H421 SING N N 77 N N CM1 C42 H422 SING N N 78 N N CM1 N43 O44 SING N N 79 N N CM1 N43 C45 SING N N 80 N N CM1 C45 O46 SING N N 81 N N CM1 C45 C47 SING N N 82 N N CM1 C45 H45 SING N N 83 N N CM1 C47 C48 DOUB N Z 84 N N CM1 C47 H47 SING N N 85 N N CM1 C48 C49 SING N N 86 N N CM1 C48 H48 SING N N 87 N N CM1 C49 C50 SING N N 88 N N CM1 C49 H491 SING N N 89 N N CM1 C49 H492 SING N N 90 N N CM1 C50 C51 SING N N 91 N N CM1 C50 H501 SING N N 92 N N CM1 C50 H502 SING N N 93 N N CM1 C51 C52 SING N N 94 N N CM1 C51 H511 SING N N 95 N N CM1 C51 H512 SING N N 96 N N CM1 C52 C53 SING N N 97 N N CM1 C52 H521 SING N N 98 N N CM1 C52 H522 SING N N 99 N N CM1 C53 C54 SING N N 100 N N CM1 C53 H531 SING N N 101 N N CM1 C53 H532 SING N N 102 N N CM1 C54 C55 SING N N 103 N N CM1 C54 H541 SING N N 104 N N CM1 C54 H542 SING N N 105 N N CM1 C55 O56 SING N N 106 N N CM1 C55 O57 DOUB N N 107 N N CM1 O56 H56 SING N N 108 N N CM1 FE N11 SING N N 109 Y N CM1 O38 FE SING N N 110 Y 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 CM1 SMILES ACDLabs 14.52 "O=C(O)CCCCCC\C=C/C1O[Fe]2345ON6CCCCC(NC(=O)CC(C)OC(=O)C(CCCCN1O4)NC(=O)C1COC(c4ccccc4O3)=N15)C6=O2" CM1 InChI InChI 1.06 "InChI=1S/C36H50N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,31,42H,2-5,7,10-13,15-16,19-23H2,1H3,(H,37,43)(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6-;/t24-,26-,27-,28-,31-;/m0./s1" CM1 InChIKey InChI 1.06 MQFUMTOHFDFSBO-MQQGLNQISA-M CM1 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CC(=O)N[C@H]2CCCC[N@@](O[Fe]34O[C@@H](\C=C/CCCCCCC(O)=O)[N@@](CCCC[C@H](NC(=O)[C@@H]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O" CM1 SMILES CACTVS 3.385 "C[CH]1CC(=O)N[CH]2CCCC[N](O[Fe]34O[CH](C=CCCCCCCC(O)=O)[N](CCCC[CH](NC(=O)[CH]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O" CM1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC(=O)N[C@H]2CCCCN3C2=O[Fe]456(O3)[N]7=C(c8ccccc8O4)OC[C@H]7C(=O)N[C@@H](CCCCN(O5)C(O6)/C=C\CCCCCCC(=O)O)C(=O)O1" CM1 SMILES "OpenEye OEToolkits" 3.1.0.0 "CC1CC(=O)NC2CCCCN3C2=O[Fe]456(O3)[N]7=C(c8ccccc8O4)OCC7C(=O)NC(CCCCN(O5)C(O6)C=CCCCCCCC(=O)O)C(=O)O1" # 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 CM1 "SYSTEMATIC NAME" ACDLabs 14.52 "[(1R,3S)-3-[(3S)-3-{[(R)-N~6~-[(1S,2Z)-9-carboxy-1-(oxido-kappaO)non-2-en-1-yl]-N~6~-(oxido-kappaO)-N~2~-{(4S)-2-[2-(oxido-kappaO)phenyl]-4,5-dihydro-1,3-oxazole-4--kappaNcarbonyl}-L-lysyl]oxy}butanamido]-2-(oxo-kappaO)azepan-1-olato-kappaO]iron" CM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{Z})-9-[(9~{S},13~{S},16~{S},19~{S})-13-methyl-11,15,18-tris(oxidanylidene)-2$l^{3},14,21,29,30,37,39-heptaoxa-4,10,17,32,38$l^{4}-pentaza-1$l^{6}-ferraoctacyclo[14.13.7.1^{1,4}.1^{1,19}.1^{1,32}.0^{3,9}.0^{23,28}.0^{22,38}]nonatriaconta-2,22(38),23,25,27-pentaen-31-yl]non-8-enoic acid" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id CM1 _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_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id CM1 _pdbx_chem_comp_atom_coordination_sphere.atom_id FE _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Fe,N,O,O,O,O,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CM1 "Create component" 2004-08-30 RCSB CM1 "Modify descriptor" 2011-06-04 RCSB CM1 "Other modification" 2026-07-08 RCSB CM1 "Other modification" 2026-07-17 RCSB CM1 "Other modification" 2026-07-31 RCSB CM1 "Other modification" 2026-09-16 RCSB #