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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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/fC36H51N5O12.Fe/h42h,38,45H;/q-4;m/rC36H51FeN5O12/c1-24-22-30(43)38-26-15-10-13-21-42(35(26)47)54-37-51-29-17-9-8-14-25(29)34-40-28(23-49-34)33(46)39-27(36(48)50-24)16-11-12-20-41(53-37)31(52-37)18-6-4-2-3-5-7-19-32(44)45/h6,8-9,14,17-18,24,26-28,30-31,38,43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,39,46)(H,44,45)/b18-6-/t24-,26-,27-,28-,30?,31-/m0/s1/f/h39,44H
;
CM1 InChIKey         InChI                1.02b FHVPNAZTTVYYAS-UGWQFADIDF 
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 
# 
_pdbx_chem_comp_identifier.comp_id           CM1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;[(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
;
# 
