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 H51 Fe N5 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 801.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CM1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 # 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.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 0 N N N 49.516 38.524 41.787 0.527 1.866 0.409 FE CM1 1 CM1 O2 O2 O 0 1 N N N 49.906 39.760 43.282 0.182 2.139 2.143 O2 CM1 2 CM1 C3 C3 C 0 1 Y N N 50.971 40.369 43.702 -1.157 2.057 2.326 C3 CM1 3 CM1 C4 C4 C 0 1 Y N N 50.866 41.057 44.999 -1.955 3.167 2.080 C4 CM1 4 CM1 C5 C5 C 0 1 Y N N 51.987 41.704 45.533 -3.316 3.108 2.303 C5 CM1 5 CM1 C6 C6 C 0 1 Y N N 53.263 41.709 44.826 -3.898 1.944 2.778 C6 CM1 6 CM1 C7 C7 C 0 1 Y N N 53.409 41.039 43.516 -3.123 0.832 3.021 C7 CM1 7 CM1 C8 C8 C 0 1 Y N N 52.259 40.379 42.977 -1.747 0.872 2.784 C8 CM1 8 CM1 C10 C10 C 0 1 N N N 52.272 39.755 41.724 -0.927 -0.332 3.026 C10 CM1 9 CM1 N11 N11 N 0 1 N N N 51.463 39.053 41.046 0.308 -0.440 2.642 N11 CM1 10 CM1 C12 C12 C 0 1 N N S 52.033 38.626 39.695 0.774 -1.808 2.957 C12 CM1 11 CM1 C13 C13 C 0 1 N N N 53.447 39.303 39.682 -0.573 -2.545 3.189 C13 CM1 12 CM1 O14 O14 O 0 1 N N N 53.524 40.015 41.039 -1.403 -1.446 3.626 O14 CM1 13 CM1 C15 C15 C 0 1 N N N 52.236 37.177 39.525 1.467 -2.393 1.745 C15 CM1 14 CM1 O16 O16 O 0 1 N N N 52.888 36.844 38.503 1.822 -1.646 0.860 O16 CM1 15 CM1 N17 N17 N 0 1 N N N 51.791 36.131 40.312 1.662 -3.716 1.655 N17 CM1 16 CM1 C18 C18 C 0 1 N N S 52.041 34.673 40.017 2.104 -4.377 0.432 C18 CM1 17 CM1 C19 C19 C 0 1 N N N 51.608 34.196 38.696 3.541 -4.082 0.132 C19 CM1 18 CM1 O20 O20 O 0 1 N N N 52.072 33.183 38.103 4.335 -5.002 0.180 O20 CM1 19 CM1 O21 O21 O 0 1 N N N 50.611 34.852 38.006 3.989 -2.861 -0.173 O21 CM1 20 CM1 C22 C22 C 0 1 N N S 50.083 34.342 36.704 5.408 -2.600 -0.309 C22 CM1 21 CM1 C23 C23 C 0 1 N N N 48.841 33.482 36.983 5.936 -3.175 -1.626 C23 CM1 22 CM1 C25 C25 C 0 1 N N N 49.874 35.548 35.805 5.682 -1.098 -0.256 C25 CM1 23 CM1 C27 C27 C 0 1 N N S 48.763 36.426 36.097 4.506 -0.308 -0.831 C27 CM1 24 CM1 O28 O28 O 0 1 N N N 48.092 37.075 35.339 3.991 -0.980 -1.986 O28 CM1 25 CM1 N29 N29 N 0 1 N N N 48.420 36.553 37.465 4.938 1.025 -1.224 N29 CM1 26 CM1 C30 C30 C 0 1 N N S 47.548 37.662 37.969 5.146 1.888 -0.086 C30 CM1 27 CM1 C31 C31 C 0 1 N N N 46.200 37.100 38.439 5.920 3.151 -0.500 C31 CM1 28 CM1 C32 C32 C 0 1 N N N 45.050 38.165 38.745 5.441 3.683 -1.827 C32 CM1 29 CM1 C33 C33 C 0 1 N N N 45.445 39.565 39.560 4.008 4.149 -1.937 C33 CM1 30 CM1 C34 C34 C 0 1 N N N 46.757 40.191 39.098 3.019 3.006 -1.692 C34 CM1 31 CM1 N35 N35 N 0 1 N N N 47.826 39.384 39.771 2.863 2.846 -0.231 N35 CM1 32 CM1 O36 O36 O 0 1 N N N 48.289 39.872 40.918 1.646 3.259 0.366 O36 CM1 33 CM1 C37 C37 C 0 1 N N N 48.186 38.210 39.288 3.826 2.350 0.524 C37 CM1 34 CM1 O38 O38 O 0 1 N N N 49.041 37.509 39.985 3.668 2.261 1.725 O38 CM1 35 CM1 C39 C39 C 0 1 N N N 51.386 33.771 41.124 1.174 -4.062 -0.729 C39 CM1 36 CM1 C40 C40 C 0 1 N N N 49.829 33.867 41.107 1.717 -2.963 -1.636 C40 CM1 37 CM1 C41 C41 C 0 1 N N N 49.291 33.503 42.573 0.559 -2.315 -2.401 C41 CM1 38 CM1 C42 C42 C 0 1 N N N 49.669 34.626 43.636 0.776 -0.801 -2.477 C42 CM1 39 CM1 N43 N43 N 0 1 N N N 49.221 35.972 43.113 0.500 -0.184 -1.199 N43 CM1 40 CM1 O44 O44 O 0 1 N N N 50.215 36.757 42.482 1.202 1.113 -1.083 O44 CM1 41 CM1 C45 C45 C 0 1 N N S 48.009 36.538 43.157 -0.905 0.249 -1.077 C45 CM1 42 CM1 O46 O46 O 0 1 N N N 47.826 37.721 42.622 -0.960 0.877 0.218 O46 CM1 43 CM1 C47 C47 C 0 1 N N N 46.840 35.755 43.851 -1.230 1.282 -2.121 C47 CM1 44 CM1 C48 C48 C 0 1 N N N 45.574 36.153 43.723 -2.344 1.194 -2.804 C48 CM1 45 CM1 C49 C49 C 0 1 N N N 44.737 37.307 43.006 -3.367 0.146 -2.447 C49 CM1 46 CM1 C50 C50 C 0 1 N N N 44.377 38.488 44.239 -4.728 0.813 -2.238 C50 CM1 47 CM1 C51 C51 C 0 1 N N N 43.304 39.557 43.797 -5.767 -0.250 -1.875 C51 CM1 48 CM1 C52 C52 C 0 1 N N N 43.369 40.866 43.619 -7.128 0.417 -1.667 C52 CM1 49 CM1 C53 C53 C 0 1 N N N 44.241 41.980 43.135 -8.166 -0.646 -1.304 C53 CM1 50 CM1 C54 C54 C 0 1 N N N 44.707 43.346 42.610 -9.527 0.021 -1.095 C54 CM1 51 CM1 C55 C55 C 0 1 N N N 45.056 43.960 41.282 -10.550 -1.026 -0.737 C55 CM1 52 CM1 O56 O56 O 0 1 N N N 44.383 44.828 40.748 -11.824 -0.670 -0.508 O56 CM1 53 CM1 O57 O57 O 0 1 N N N 46.122 43.460 40.750 -10.224 -2.187 -0.658 O57 CM1 54 CM1 H4 H4 H 0 1 N N N 49.930 41.088 45.582 -1.509 4.079 1.714 H4 CM1 55 CM1 H5 H5 H 0 1 N N N 51.865 42.208 46.507 -3.932 3.972 2.103 H5 CM1 56 CM1 H6 H6 H 0 1 N N N 54.124 42.223 45.285 -4.963 1.908 2.956 H6 CM1 57 CM1 H7 H7 H 0 1 N N N 54.357 41.032 42.952 -3.579 -0.073 3.395 H7 CM1 58 CM1 H12 H12 H 0 1 N N N 51.324 38.916 38.885 1.407 -1.834 3.831 H12 CM1 59 CM1 H131 1H13 H 0 0 N N N 53.632 39.965 38.804 -0.950 -2.980 2.265 H131 CM1 60 CM1 H132 2H13 H 0 0 N N N 54.291 38.602 39.482 -0.478 -3.299 3.970 H132 CM1 61 CM1 H17 H17 H 0 1 N N N 51.266 36.442 41.129 1.504 -4.264 2.449 H17 CM1 62 CM1 H18 H18 H 0 1 N N N 53.153 34.587 40.015 2.031 -5.471 0.618 H18 CM1 63 CM1 H22 H22 H 0 1 N N N 50.782 33.664 36.161 5.937 -3.084 0.520 H22 CM1 64 CM1 H231 1H23 H 0 0 N N N 48.068 34.027 37.574 7.005 -2.981 -1.705 H231 CM1 65 CM1 H232 2H23 H 0 0 N N N 48.447 33.102 36.012 5.759 -4.251 -1.650 H232 CM1 66 CM1 H233 3H23 H 0 0 N N N 49.043 32.663 37.713 5.419 -2.704 -2.462 H233 CM1 67 CM1 H251 1H25 H 0 0 N N N 49.802 35.207 34.746 5.840 -0.800 0.784 H251 CM1 68 CM1 H252 2H25 H 0 0 N N N 50.814 36.146 35.771 6.583 -0.873 -0.828 H252 CM1 69 CM1 H27 H27 H 0 1 N N N 49.018 36.249 35.026 3.716 -0.240 -0.079 H27 CM1 70 CM1 H28 H28 H 0 1 N N N 47.362 37.652 35.531 4.677 -0.933 -2.666 H28 CM1 71 CM1 H29 H29 H 0 1 N N N 49.287 36.573 38.002 5.625 1.048 -1.910 H29 CM1 72 CM1 H30 H30 H 0 1 N N N 47.437 38.418 37.157 5.719 1.375 0.693 H30 CM1 73 CM1 H311 1H31 H 0 0 N N N 46.356 36.450 39.331 5.787 3.914 0.266 H311 CM1 74 CM1 H312 2H31 H 0 0 N N N 45.829 36.350 37.702 6.980 2.902 -0.575 H312 CM1 75 CM1 H321 1H32 H 0 0 N N N 44.222 37.654 39.289 6.087 4.521 -2.105 H321 CM1 76 CM1 H322 2H32 H 0 0 N N N 44.547 38.436 37.788 5.596 2.903 -2.579 H322 CM1 77 CM1 H331 1H33 H 0 0 N N N 45.458 39.390 40.661 3.830 4.936 -1.204 H331 CM1 78 CM1 H332 2H33 H 0 0 N N N 44.613 40.305 39.499 3.840 4.552 -2.937 H332 CM1 79 CM1 H341 1H34 H 0 0 N N N 46.828 41.287 39.291 2.053 3.264 -2.130 H341 CM1 80 CM1 H342 2H34 H 0 0 N N N 46.865 40.250 37.990 3.388 2.087 -2.136 H342 CM1 81 CM1 H391 1H39 H 0 0 N N N 51.796 34.007 42.134 0.199 -3.754 -0.338 H391 CM1 82 CM1 H392 2H39 H 0 0 N N N 51.728 32.713 41.039 1.024 -4.969 -1.326 H392 CM1 83 CM1 H401 1H40 H 0 0 N N N 49.368 33.238 40.311 2.419 -3.393 -2.352 H401 CM1 84 CM1 H402 2H40 H 0 0 N N N 49.463 34.857 40.747 2.220 -2.201 -1.046 H402 CM1 85 CM1 H411 1H41 H 0 0 N N N 49.648 32.498 42.899 -0.378 -2.520 -1.882 H411 CM1 86 CM1 H412 2H41 H 0 0 N N N 48.194 33.304 42.565 0.515 -2.727 -3.409 H412 CM1 87 CM1 H421 1H42 H 0 0 N N N 50.752 34.613 43.900 0.162 -0.385 -3.254 H421 CM1 88 CM1 H422 2H42 H 0 0 N N N 49.258 34.407 44.649 1.825 -0.605 -2.700 H422 CM1 89 CM1 H45 H45 H 0 1 N N N 47.200 37.303 43.101 -1.558 -0.604 -1.131 H45 CM1 90 CM1 H47 H47 H 0 1 N N N 46.914 34.852 44.480 -0.545 2.096 -2.306 H47 CM1 91 CM1 H48 H48 H 0 1 N N N 45.123 35.359 44.342 -2.529 1.872 -3.624 H48 CM1 92 CM1 H491 1H49 H 0 0 N N N 43.832 36.932 42.474 -3.439 -0.582 -3.255 H491 CM1 93 CM1 H492 2H49 H 0 0 N N N 45.251 37.739 42.116 -3.065 -0.358 -1.529 H492 CM1 94 CM1 H501 1H50 H 0 0 N N N 45.310 38.988 44.590 -4.656 1.542 -1.430 H501 CM1 95 CM1 H502 2H50 H 0 0 N N N 44.067 37.987 45.186 -5.030 1.318 -3.156 H502 CM1 96 CM1 H511 1H51 H 0 0 N N N 42.465 39.419 44.518 -5.839 -0.978 -2.683 H511 CM1 97 CM1 H512 2H51 H 0 0 N N N 42.910 39.167 42.830 -5.465 -0.754 -0.957 H512 CM1 98 CM1 H521 1H52 H 0 0 N N N 43.129 41.225 44.647 -7.056 1.145 -0.859 H521 CM1 99 CM1 H522 2H52 H 0 0 N N N 42.458 41.034 42.999 -7.430 0.922 -2.584 H522 CM1 100 CM1 H531 1H53 H 0 0 N N N 44.720 41.388 42.320 -8.239 -1.374 -2.111 H531 CM1 101 CM1 H532 2H53 H 0 0 N N N 44.914 41.977 44.024 -7.864 -1.150 -0.386 H532 CM1 102 CM1 H541 1H54 H 0 0 N N N 45.619 43.545 43.220 -9.455 0.749 -0.287 H541 CM1 103 CM1 H542 2H54 H 0 0 N N N 43.927 44.039 43.003 -9.829 0.525 -2.013 H542 CM1 104 CM1 H56 H56 H 0 1 N N N 44.603 45.216 39.909 -12.480 -1.342 -0.278 H56 CM1 105 # 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 CM1 FE O2 SING N N 1 CM1 FE O36 SING N N 2 CM1 FE O44 SING N N 3 CM1 FE O46 SING N N 4 CM1 O2 C3 SING N N 5 CM1 C3 C4 DOUB Y N 6 CM1 C3 C8 SING Y N 7 CM1 C4 C5 SING Y N 8 CM1 C4 H4 SING N N 9 CM1 C5 C6 DOUB Y N 10 CM1 C5 H5 SING N N 11 CM1 C6 C7 SING Y N 12 CM1 C6 H6 SING N N 13 CM1 C7 C8 DOUB Y N 14 CM1 C7 H7 SING N N 15 CM1 C8 C10 SING N N 16 CM1 C10 N11 DOUB N N 17 CM1 C10 O14 SING N N 18 CM1 N11 C12 SING N N 19 CM1 C12 C13 SING N N 20 CM1 C12 C15 SING N N 21 CM1 C12 H12 SING N N 22 CM1 C13 O14 SING N N 23 CM1 C13 H131 SING N N 24 CM1 C13 H132 SING N N 25 CM1 C15 O16 DOUB N N 26 CM1 C15 N17 SING N N 27 CM1 N17 C18 SING N N 28 CM1 N17 H17 SING N N 29 CM1 C18 C19 SING N N 30 CM1 C18 C39 SING N N 31 CM1 C18 H18 SING N N 32 CM1 C19 O20 DOUB N N 33 CM1 C19 O21 SING N N 34 CM1 O21 C22 SING N N 35 CM1 C22 C23 SING N N 36 CM1 C22 C25 SING N N 37 CM1 C22 H22 SING N N 38 CM1 C23 H231 SING N N 39 CM1 C23 H232 SING N N 40 CM1 C23 H233 SING N N 41 CM1 C25 C27 SING N N 42 CM1 C25 H251 SING N N 43 CM1 C25 H252 SING N N 44 CM1 C27 O28 SING N N 45 CM1 C27 N29 SING N N 46 CM1 C27 H27 SING N N 47 CM1 O28 H28 SING N N 48 CM1 N29 C30 SING N N 49 CM1 N29 H29 SING N N 50 CM1 C30 C31 SING N N 51 CM1 C30 C37 SING N N 52 CM1 C30 H30 SING N N 53 CM1 C31 C32 SING N N 54 CM1 C31 H311 SING N N 55 CM1 C31 H312 SING N N 56 CM1 C32 C33 SING N N 57 CM1 C32 H321 SING N N 58 CM1 C32 H322 SING N N 59 CM1 C33 C34 SING N N 60 CM1 C33 H331 SING N N 61 CM1 C33 H332 SING N N 62 CM1 C34 N35 SING N N 63 CM1 C34 H341 SING N N 64 CM1 C34 H342 SING N N 65 CM1 N35 O36 SING N N 66 CM1 N35 C37 SING N N 67 CM1 C37 O38 DOUB N N 68 CM1 C39 C40 SING N N 69 CM1 C39 H391 SING N N 70 CM1 C39 H392 SING N N 71 CM1 C40 C41 SING N N 72 CM1 C40 H401 SING N N 73 CM1 C40 H402 SING N N 74 CM1 C41 C42 SING N N 75 CM1 C41 H411 SING N N 76 CM1 C41 H412 SING N N 77 CM1 C42 N43 SING N N 78 CM1 C42 H421 SING N N 79 CM1 C42 H422 SING N N 80 CM1 N43 O44 SING N N 81 CM1 N43 C45 SING N N 82 CM1 C45 O46 SING N N 83 CM1 C45 C47 SING N N 84 CM1 C45 H45 SING N N 85 CM1 C47 C48 DOUB N Z 86 CM1 C47 H47 SING N N 87 CM1 C48 C49 SING N N 88 CM1 C48 H48 SING N N 89 CM1 C49 C50 SING N N 90 CM1 C49 H491 SING N N 91 CM1 C49 H492 SING N N 92 CM1 C50 C51 SING N N 93 CM1 C50 H501 SING N N 94 CM1 C50 H502 SING N N 95 CM1 C51 C52 SING N N 96 CM1 C51 H511 SING N N 97 CM1 C51 H512 SING N N 98 CM1 C52 C53 SING N N 99 CM1 C52 H521 SING N N 100 CM1 C52 H522 SING N N 101 CM1 C53 C54 SING N N 102 CM1 C53 H531 SING N N 103 CM1 C53 H532 SING N N 104 CM1 C54 C55 SING N N 105 CM1 C54 H541 SING N N 106 CM1 C54 H542 SING N N 107 CM1 C55 O56 SING N N 108 CM1 C55 O57 DOUB N N 109 CM1 O56 H56 SING N N 110 # 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 10.04 "O=C3N4O[Fe]65Oc1ccccc1C=2OCC(N=2)C(=O)NC(C(=O)OC(C)CC(O)NC3CCCC4)CCCCN(O5)C(O6)\C=C/CCCCCCC(=O)O" CM1 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1C[C@H](O)N[C@H]2CCCCN(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 3.341 "C[CH]1C[CH](O)N[CH]2CCCCN(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" 1.5.0 "C[C@H]1CC(N[C@H]2CCCCN(C2=O)O[Fe@@]34Oc5ccccc5C6=N[C@@H](CO6)C(=O)N[C@@H](CCCCN(O3)C(O4)\C=C/CCCCCCC(=O)O)C(=O)O1)O" CM1 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(NC2CCCCN(C2=O)O[Fe]34Oc5ccccc5C6=NC(CO6)C(=O)NC(CCCCN(O3)C(O4)C=CCCCCCCC(=O)O)C(=O)O1)O" CM1 InChI InChI 1.03 ;InChI=1S/C36H52N5O12.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;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6-;/t24-,26-,27-,28-,30?,31-;/m0./s1 ; CM1 InChIKey InChI 1.03 FHVPNAZTTVYYAS-CKKHRVIESA-M # 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 10.04 ;[(8Z,10S)-10-(hydroxy-kappaO)-10-[(hydroxy-kappaO){(5S)-6-{[(1S,3S)-3-hydroxy-3-{[(3S)-1-(hydroxy-kappaO)-2-oxoazepan-3-yl]amino}-1-methylpropyl]oxy}-5-[({(4S)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl}carbonyl)amino]-6-oxohexyl}amino]dec-8-enoato(4-)]iron ; # 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 #