data_CM2 # _chem_comp.id CM2 _chem_comp.name "CARBOXYMYCOBACTIN T" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H47 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 2026-07-31 _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 785.619 _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 1X8U _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 CM2 FE FE FE ? 0 N N N N N N 54.200 105.926 36.616 -1.435 -0.275 2.082 FE CM2 1 CM2 O2 O2 O -1 1 N N N N N N 55.378 104.361 36.862 -0.946 0.110 3.925 O2 CM2 2 CM2 C3 C3 C 0 1 Y N N N N N 55.815 103.714 37.895 -0.717 1.195 4.496 C3 CM2 3 CM2 C4 C4 C 0 1 Y N N N N N 56.998 102.902 37.696 -0.143 1.050 5.788 C4 CM2 4 CM2 C5 C5 C 0 1 Y N N N N N 57.541 102.174 38.765 0.164 2.159 6.543 C5 CM2 5 CM2 C6 C6 C 0 1 Y N N N N N 56.913 102.225 40.104 -0.086 3.416 6.050 C6 CM2 6 CM2 C7 C7 C 0 1 Y N N N N N 55.706 103.024 40.358 -0.647 3.582 4.793 C7 CM2 7 CM2 C8 C8 C 0 1 Y N N N N N 55.165 103.766 39.248 -0.986 2.484 3.977 C8 CM2 8 CM2 C10 C10 C 0 1 N N N N N N 53.994 104.586 39.339 -1.579 2.688 2.643 C10 CM2 9 CM2 N11 N11 N 0 1 N N N N N N 53.420 105.494 38.608 -1.866 1.796 1.780 N11 CM2 10 CM2 C12 C12 C 0 1 N N S N N N 52.132 106.043 39.236 -2.559 2.456 0.654 C12 CM2 11 CM2 C13 C13 C 0 1 N N N N N N 52.040 105.225 40.547 -2.276 3.943 0.927 C13 CM2 12 CM2 O14 O14 O 0 1 N N N N N N 53.302 104.308 40.524 -1.867 3.977 2.310 O14 CM2 13 CM2 C15 C15 C 0 1 N N N N N N 52.174 107.416 39.620 -2.169 1.943 -0.749 C15 CM2 14 CM2 O16 O16 O 0 1 N N N N N N 51.228 107.840 40.391 -1.850 2.731 -1.643 O16 CM2 15 CM2 N17 N17 N 0 1 N N N N N N 53.152 108.312 39.245 -2.311 0.617 -0.955 N17 CM2 16 CM2 C18 C18 C 0 1 N N S N N N 53.217 109.710 39.631 -2.386 -0.064 -2.245 C18 CM2 17 CM2 C19 C19 C 0 1 N N N N N N 52.019 110.479 39.324 -3.856 -0.329 -2.572 C19 CM2 18 CM2 O20 O20 O 0 1 N N N N N N 51.651 111.491 39.950 -4.762 0.265 -2.051 O20 CM2 19 CM2 O21 O21 O 0 1 N N N N N N 51.181 110.094 38.285 -4.000 -1.263 -3.520 O21 CM2 20 CM2 C22 C22 C 0 1 N N N N N N 50.457 111.107 37.445 -5.286 -1.903 -3.761 C22 CM2 21 CM2 C25 C25 C 0 1 N N N N N N 49.207 110.438 37.006 -5.418 -3.100 -2.835 C25 CM2 22 CM2 C27 C27 C 0 1 N N N N N N 49.298 109.628 35.822 -5.885 -2.726 -1.442 C27 CM2 23 CM2 O28 O28 O 0 1 N N N N N N 48.445 109.425 34.949 -7.102 -2.571 -1.244 O28 CM2 24 CM2 N29 N29 N 0 1 N N N N N N 50.569 108.951 35.652 -4.951 -2.590 -0.469 N29 CM2 25 CM2 C30 C30 C 0 1 N N S N N N 50.701 107.764 34.786 -5.231 -2.000 0.835 C30 CM2 26 CM2 C31 C31 C 0 1 N N N N N N 51.181 108.192 33.383 -5.856 -3.037 1.788 C31 CM2 27 CM2 C32 C32 C 0 1 N N N N N N 50.853 107.177 32.232 -6.739 -2.460 2.918 C32 CM2 28 CM2 C33 C33 C 0 1 N N N N N N 51.449 105.641 32.507 -6.037 -1.632 3.997 C33 CM2 29 CM2 C34 C34 C 0 1 N N N N N N 51.061 105.076 33.902 -5.291 -0.390 3.477 C34 CM2 30 CM2 N35 N35 N 0 1 N N R N N N 51.987 105.682 34.964 -4.099 -0.728 2.693 N35 CM2 31 CM2 O36 O36 O -1 1 N N N N N N 52.987 104.889 35.387 -3.027 -0.379 3.343 O36 CM2 32 CM2 C37 C37 C 0 1 N N N N N N 51.837 106.906 35.357 -3.998 -1.344 1.491 C37 CM2 33 CM2 O38 O38 O 0 1 N N N N N N 52.713 107.374 36.230 -2.914 -1.354 0.896 O38 CM2 34 CM2 C39 C39 C 0 1 N N N N N N 54.547 110.371 39.006 -1.519 -1.345 -2.245 C39 CM2 35 CM2 C40 C40 C 0 1 N N N N N N 54.599 110.412 37.452 0.008 -1.115 -2.224 C40 CM2 36 CM2 C41 C41 C 0 1 N N N N N N 56.104 110.618 36.998 0.816 -1.779 -1.100 C41 CM2 37 CM2 C42 C42 C 0 1 N N N N N N 56.869 109.242 36.998 1.795 -0.858 -0.371 C42 CM2 38 CM2 N43 N43 N 0 1 N N R N N N 56.041 108.139 36.435 1.227 -0.205 0.838 N43 CM2 39 CM2 O44 O44 O -1 1 N N N N N N 55.353 107.411 37.395 0.145 0.414 0.742 O44 CM2 40 CM2 C45 C45 C 0 1 N N S N N N 55.835 107.719 35.143 1.506 -0.630 2.227 C45 CM2 41 CM2 O46 O46 O -1 1 N N N N N N 55.051 106.720 34.908 0.445 -1.550 2.526 O46 CM2 42 CM2 C47 C47 C 0 1 N N N N N N 56.567 108.481 33.989 2.886 -1.196 2.575 C47 CM2 43 CM2 C48 C48 C 0 1 N N N N N N 56.212 108.467 32.721 4.115 -0.684 2.366 C48 CM2 44 CM2 C49 C49 C 0 1 N N N N N N 55.125 107.853 31.761 4.575 0.577 1.648 C49 CM2 45 CM2 C50 C50 C 0 1 N N N N N N 55.095 106.164 31.980 5.519 0.315 0.460 C50 CM2 46 CM2 C51 C51 C 0 1 N N N N N N 55.383 105.353 30.713 5.629 1.414 -0.611 C51 CM2 47 CM2 C52 C52 C 0 1 N N N N N N 55.249 104.098 30.498 6.630 1.139 -1.738 C52 CM2 48 CM2 C53 C53 C 0 1 N N N N N N 54.810 102.819 31.085 6.452 1.873 -3.072 C53 CM2 49 CM2 C54 C54 C 0 1 N N N N N N 54.022 101.820 31.967 7.392 3.048 -3.386 C54 CM2 50 CM2 C55 C55 C 0 1 N N N N N N 52.641 101.182 32.064 6.777 4.430 -3.252 C55 CM2 51 CM2 O56 O56 O 0 1 N N N N N N 51.984 101.216 33.072 6.902 5.032 -2.165 O56 CM2 52 CM2 O57 O57 O -1 1 N N N N N N 52.230 100.627 30.981 6.175 4.905 -4.237 O57 CM2 53 CM2 H4 H4 H 0 1 N N N N N N 57.463 102.857 36.722 0.027 0.187 6.123 H4 CM2 54 CM2 H5 H5 H 0 1 N N N N N N 58.424 101.572 38.610 0.547 2.053 7.399 H5 CM2 55 CM2 H6 H6 H 0 1 N N N N N N 57.352 101.662 40.914 0.126 4.173 6.570 H6 CM2 56 CM2 H7 H7 H 0 1 N N N N N N 55.245 103.054 41.334 -0.807 4.455 4.481 H7 CM2 57 CM2 H12 H12 H 0 1 N N N N N N 51.269 105.823 38.591 -3.528 2.317 0.789 H12 CM2 58 CM2 H131 1H13 H 0 0 N N N N N N 52.059 105.890 41.423 -3.079 4.489 0.791 H131 CM2 59 CM2 H132 2H13 H 0 0 N N N N N N 51.121 104.621 40.565 -1.552 4.296 0.369 H132 CM2 60 CM2 H17 H17 H 0 1 N N N N N N 53.882 107.968 38.654 -2.356 0.106 -0.259 H17 CM2 61 CM2 H18 H18 H 0 1 N N N N N N 53.356 109.743 40.722 -2.027 0.535 -2.955 H18 CM2 62 CM2 H221 1H22 H 0 0 N N N N N N 50.225 112.003 38.039 -5.329 -2.215 -4.689 H221 CM2 63 CM2 H222 2H22 H 0 0 N N N N N N 51.067 111.391 36.575 -6.034 -1.288 -3.605 H222 CM2 64 CM2 H251 1H25 H 0 0 N N N N N N 48.867 109.792 37.828 -4.555 -3.556 -2.775 H251 CM2 65 CM2 H252 2H25 H 0 0 N N N N N N 48.456 111.220 36.820 -6.055 -3.734 -3.221 H252 CM2 66 CM2 H29 H29 H 0 1 N N N N N N 51.375 109.297 36.133 -4.140 -2.879 -0.624 H29 CM2 67 CM2 H30 H30 H 0 1 N N N N N N 49.764 107.192 34.725 -5.897 -1.273 0.688 H30 CM2 68 CM2 H311 1H31 H 0 0 N N N N N N 50.704 109.152 33.137 -5.136 -3.562 2.198 H311 CM2 69 CM2 H312 2H31 H 0 0 N N N N N N 52.272 108.324 33.421 -6.405 -3.656 1.262 H312 CM2 70 CM2 H321 1H32 H 0 0 N N N N N N 49.760 107.112 32.126 -7.194 -3.212 3.356 H321 CM2 71 CM2 H322 2H32 H 0 0 N N N N N N 51.290 107.558 31.297 -7.439 -1.906 2.507 H322 CM2 72 CM2 H331 1H33 H 0 0 N N N N N N 51.051 104.968 31.734 -5.394 -2.206 4.466 H331 CM2 73 CM2 H332 2H33 H 0 0 N N N N N N 52.546 105.673 32.435 -6.707 -1.338 4.652 H332 CM2 74 CM2 H341 1H34 H 0 0 N N N N N N 50.018 105.340 34.129 -5.038 0.153 4.235 H341 CM2 75 CM2 H342 2H34 H 0 0 N N N N N N 51.170 103.981 33.899 -5.895 0.133 2.932 H342 CM2 76 CM2 H391 1H39 H 0 0 N N N N N N 54.620 111.404 39.376 -1.724 -1.865 -3.046 H391 CM2 77 CM2 H392 2H39 H 0 0 N N N N N N 55.413 109.793 39.360 -1.775 -1.889 -1.472 H392 CM2 78 CM2 H401 1H40 H 0 0 N N N N N N 54.216 109.465 37.044 0.172 -0.146 -2.206 H401 CM2 79 CM2 H402 2H40 H 0 0 N N N N N N 53.984 111.246 37.083 0.364 -1.438 -3.080 H402 CM2 80 CM2 H411 1H41 H 0 0 N N N N N N 56.122 111.043 35.984 1.328 -2.522 -1.488 H411 CM2 81 CM2 H412 2H41 H 0 0 N N N N N N 56.601 111.310 37.694 0.210 -2.166 -0.431 H412 CM2 82 CM2 H421 1H42 H 0 0 N N N N N N 57.782 109.344 36.393 2.101 -0.158 -0.987 H421 CM2 83 CM2 H422 2H42 H 0 0 N N N N N N 57.141 108.988 38.033 2.580 -1.388 -0.122 H422 CM2 84 CM2 H45 H45 H 0 1 N N N N N N 56.688 107.030 35.230 1.364 0.146 2.805 H45 CM2 85 CM2 H47 H47 H 0 1 N N N N N N 57.435 109.067 34.254 2.869 -2.038 3.005 H47 CM2 86 CM2 H48 H48 H 0 1 N N N N N N 56.893 109.081 32.149 4.824 -1.200 2.732 H48 CM2 87 CM2 H491 1H49 H 0 0 N N N N N N 54.138 108.275 32.001 5.036 1.156 2.293 H491 CM2 88 CM2 H492 2H49 H 0 0 N N N N N N 55.379 108.086 30.717 3.789 1.069 1.328 H492 CM2 89 CM2 H501 1H50 H 0 0 N N N N N N 55.851 105.902 32.735 5.231 -0.513 0.015 H501 CM2 90 CM2 H502 2H50 H 0 0 N N N N N N 54.097 105.883 32.348 6.417 0.146 0.820 H502 CM2 91 CM2 H511 1H51 H 0 0 N N N N N N 54.759 105.827 29.941 5.883 2.254 -0.170 H511 CM2 92 CM2 H512 2H51 H 0 0 N N N N N N 56.444 105.552 30.500 4.739 1.549 -1.004 H512 CM2 93 CM2 H521 1H52 H 0 0 N N N N N N 54.620 104.123 29.596 6.611 0.176 -1.932 H521 CM2 94 CM2 H522 2H52 H 0 0 N N N N N N 56.281 103.838 30.219 7.529 1.329 -1.391 H522 CM2 95 CM2 H531 1H53 H 0 0 N N N N N N 54.575 102.331 30.127 5.525 2.194 -3.129 H531 CM2 96 CM2 H532 2H53 H 0 0 N N N N N N 55.808 102.503 31.423 6.552 1.208 -3.788 H532 CM2 97 CM2 H541 1H54 H 0 0 N N N N N N 54.668 100.931 31.918 7.715 2.947 -4.307 H541 CM2 98 CM2 H542 2H54 H 0 0 N N N N N N 54.115 102.287 32.959 8.180 3.004 -2.802 H542 CM2 99 CM2 H57 H57 H 0 1 N N N N N N 51.361 100.269 31.118 12.363 0.967 -1.034 H57 CM2 100 # 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 CM2 FE O2 SING N N 1 Y N CM2 FE O36 SING N N 2 Y N CM2 FE O44 SING N N 3 Y N CM2 FE O46 SING N N 4 Y N CM2 O2 C3 SING N N 5 N N CM2 C3 C4 DOUB Y N 6 N N CM2 C3 C8 SING Y N 7 N N CM2 C4 C5 SING Y N 8 N N CM2 C4 H4 SING N N 9 N N CM2 C5 C6 DOUB Y N 10 N N CM2 C5 H5 SING N N 11 N N CM2 C6 C7 SING Y N 12 N N CM2 C6 H6 SING N N 13 N N CM2 C7 C8 DOUB Y N 14 N N CM2 C7 H7 SING N N 15 N N CM2 C8 C10 SING N N 16 N N CM2 C10 N11 DOUB N N 17 N N CM2 C10 O14 SING N N 18 N N CM2 N11 C12 SING N N 19 N N CM2 C12 C13 SING N N 20 N N CM2 C12 C15 SING N N 21 N N CM2 C12 H12 SING N N 22 N N CM2 C13 O14 SING N N 23 N N CM2 C13 H131 SING N N 24 N N CM2 C13 H132 SING N N 25 N N CM2 C15 O16 DOUB N N 26 N N CM2 C15 N17 SING N N 27 N N CM2 N17 C18 SING N N 28 N N CM2 N17 H17 SING N N 29 N N CM2 C18 C19 SING N N 30 N N CM2 C18 C39 SING N N 31 N N CM2 C18 H18 SING N N 32 N N CM2 C19 O20 DOUB N N 33 N N CM2 C19 O21 SING N N 34 N N CM2 O21 C22 SING N N 35 N N CM2 C22 C25 SING N N 36 N N CM2 C22 H221 SING N N 37 N N CM2 C22 H222 SING N N 38 N N CM2 C25 C27 SING N N 39 N N CM2 C25 H251 SING N N 40 N N CM2 C25 H252 SING N N 41 N N CM2 C27 O28 DOUB N N 42 N N CM2 C27 N29 SING N N 43 N N CM2 N29 C30 SING N N 44 N N CM2 N29 H29 SING N N 45 N N CM2 C30 C31 SING N N 46 N N CM2 C30 C37 SING N N 47 N N CM2 C30 H30 SING N N 48 N N CM2 C31 C32 SING N N 49 N N CM2 C31 H311 SING N N 50 N N CM2 C31 H312 SING N N 51 N N CM2 C32 C33 SING N N 52 N N CM2 C32 H321 SING N N 53 N N CM2 C32 H322 SING N N 54 N N CM2 C33 C34 SING N N 55 N N CM2 C33 H331 SING N N 56 N N CM2 C33 H332 SING N N 57 N N CM2 C34 N35 SING N N 58 N N CM2 C34 H341 SING N N 59 N N CM2 C34 H342 SING N N 60 N N CM2 N35 O36 SING N N 61 N N CM2 N35 C37 SING N N 62 N N CM2 C37 O38 DOUB N N 63 N N CM2 C39 C40 SING N N 64 N N CM2 C39 H391 SING N N 65 N N CM2 C39 H392 SING N N 66 N N CM2 C40 C41 SING N N 67 N N CM2 C40 H401 SING N N 68 N N CM2 C40 H402 SING N N 69 N N CM2 C41 C42 SING N N 70 N N CM2 C41 H411 SING N N 71 N N CM2 C41 H412 SING N N 72 N N CM2 C42 N43 SING N N 73 N N CM2 C42 H421 SING N N 74 N N CM2 C42 H422 SING N N 75 N N CM2 N43 O44 SING N N 76 N N CM2 N43 C45 SING N N 77 N N CM2 C45 O46 SING N N 78 N N CM2 C45 C47 SING N N 79 N N CM2 C45 H45 SING N N 80 N N CM2 C47 C48 DOUB N Z 81 N N CM2 C47 H47 SING N N 82 N N CM2 C48 C49 SING N N 83 N N CM2 C48 H48 SING N N 84 N N CM2 C49 C50 SING N N 85 N N CM2 C49 H491 SING N N 86 N N CM2 C49 H492 SING N N 87 N N CM2 C50 C51 SING N N 88 N N CM2 C50 H501 SING N N 89 N N CM2 C50 H502 SING N N 90 N N CM2 C51 C52 SING N N 91 N N CM2 C51 H511 SING N N 92 N N CM2 C51 H512 SING N N 93 N N CM2 C52 C53 SING N N 94 N N CM2 C52 H521 SING N N 95 N N CM2 C52 H522 SING N N 96 N N CM2 C53 C54 SING N N 97 N N CM2 C53 H531 SING N N 98 N N CM2 C53 H532 SING N N 99 N N CM2 C54 C55 SING N N 100 N N CM2 C54 H541 SING N N 101 N N CM2 C54 H542 SING N N 102 N N CM2 C55 O56 DOUB N N 103 N N CM2 C55 O57 SING N N 104 N N CM2 O57 H57 SING N N 105 N N CM2 N11 FE SING N N 106 Y N CM2 O38 FE SING N N 107 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 CM2 SMILES ACDLabs 14.52 "O=C(O)CCCCCC\C=C/C1O[Fe]2345ON6CCCCC(NC(=O)CCOC(=O)C(CCCCN1O4)NC(=O)C1COC(c4ccccc4O3)=N15)C6=O2" CM2 InChI InChI 1.06 "InChI=1S/C35H48N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,41H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/q-3;+4/p-1/b17-5-;/t25-,26-,27-,30-;/m0./s1" CM2 InChIKey InChI 1.06 MOHPBTAUKMZJDJ-YYXLNQQGSA-M CM2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCC\C=C/[C@@H]1O[Fe]23O[N@@]1CCCC[C@H](NC(=O)[C@@H]4COC(=N4)c5ccccc5O2)C(=O)OCCC(=O)N[C@H]6CCCC[N@@](O3)C6=O" CM2 SMILES CACTVS 3.385 "OC(=O)CCCCCCC=C[CH]1O[Fe]23O[N]1CCCC[CH](NC(=O)[CH]4COC(=N4)c5ccccc5O2)C(=O)OCCC(=O)N[CH]6CCCC[N](O3)C6=O" CM2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C3=[N]4[C@@H](CO3)C(=O)N[C@H]5CCCCN6C(O[Fe]47(O2)(O6)O=C8[C@H](CCCCN8O7)NC(=O)CCOC5=O)/C=C\CCCCCCC(=O)O" CM2 SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C3=[N]4C(CO3)C(=O)NC5CCCCN6C(O[Fe]47(O2)(O6)O=C8C(CCCCN8O7)NC(=O)CCOC5=O)C=CCCCCCCC(=O)O" # 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 CM2 "SYSTEMATIC NAME" ACDLabs 14.52 "[(1R,3S)-3-(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}propanamido)-2-(oxo-kappaO)azepan-1-olato-kappaO]iron" CM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{Z})-9-[(9~{S},16~{S},19~{S})-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" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 CM2 FE 6 octahedron octahedral OCT FindGeo 1X8U 1 CM2 FE 6 octahedral octahedral OCT MetalCoord 1X8U # _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 CM2 _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 _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1X8U # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CM2 "Create component" 2004-08-30 RCSB CM2 "Modify descriptor" 2011-06-04 RCSB CM2 "Other modification" 2026-07-08 RCSB CM2 "Other modification" 2026-07-17 RCSB CM2 "Other modification" 2026-07-31 RCSB #