data_A1D6G
# 
_chem_comp.id                                    A1D6G 
_chem_comp.name                                  "7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H72 N4 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MCX-190 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-29 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        969.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6G 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8Y36 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D6G C14 C1  C 0 1 N N N N N N 190.478 174.688 202.040 0.260   0.060  -0.596 C14 A1D6G 1   
A1D6G C15 C2  C 0 1 N N N N N N 189.001 175.019 201.636 -0.674  -0.600 0.420  C15 A1D6G 2   
A1D6G C16 C3  C 0 1 N N N N N N 188.023 174.956 202.847 -2.126  -0.267 0.070  C16 A1D6G 3   
A1D6G C20 C4  C 0 1 N N N N N N 185.120 177.793 201.152 -6.649  -1.081 1.608  C20 A1D6G 4   
A1D6G C21 C5  C 0 1 N N N N N N 185.406 178.866 200.654 -7.788  -0.876 1.413  C21 A1D6G 5   
A1D6G C22 C6  C 0 1 Y N N N N N 185.786 180.220 200.006 -9.178  -0.625 1.175  C22 A1D6G 6   
A1D6G C23 C7  C 0 1 Y N N N N N 185.468 181.422 200.627 -10.141 -1.172 2.033  C23 A1D6G 7   
A1D6G C24 C8  C 0 1 Y N N N N N 185.821 182.622 200.011 -11.467 -0.940 1.815  C24 A1D6G 8   
A1D6G C25 C9  C 0 1 Y N N N N N 186.503 182.609 198.776 -11.869 -0.154 0.733  C25 A1D6G 9   
A1D6G C26 C10 C 0 1 N N N N N N 186.861 183.825 198.161 -13.296 0.113  0.476  C26 A1D6G 10  
A1D6G C32 C11 C 0 1 N N N N N N 187.817 182.529 196.374 -12.598 1.443  -1.468 C32 A1D6G 11  
A1D6G C34 C12 C 0 1 N N N N N N 187.772 180.144 196.384 -10.285 1.740  -2.085 C34 A1D6G 12  
A1D6G C35 C13 C 0 1 Y N N N N N 186.814 181.420 198.174 -10.913 0.403  -0.136 C35 A1D6G 13  
A1D6G C37 C14 C 0 1 N N S N N N 195.150 176.894 199.273 6.225   0.681  -0.745 C37 A1D6G 14  
A1D6G C01 C15 C 0 1 N N N N N N 195.492 173.669 193.812 2.735   -4.294 -3.528 C01 A1D6G 15  
A1D6G C02 C16 C 0 1 N N N N N N 196.724 174.484 194.219 4.089   -4.644 -2.906 C02 A1D6G 16  
A1D6G C03 C17 C 0 1 N N R N N N 196.371 175.758 194.976 4.310   -3.790 -1.653 C03 A1D6G 17  
A1D6G C05 C18 C 0 1 N N N N N N 194.674 175.544 196.635 5.215   -1.776 -2.602 C05 A1D6G 18  
A1D6G C07 C19 C 0 1 N N R N N N 194.172 174.984 197.976 5.147   -0.292 -2.860 C07 A1D6G 19  
A1D6G C08 C20 C 0 1 N N N N N N 192.921 174.175 197.675 6.344   0.189  -3.670 C08 A1D6G 20  
A1D6G C09 C21 C 0 1 N N S N N N 193.860 176.120 198.933 4.964   0.481  -1.561 C09 A1D6G 21  
A1D6G C11 C22 C 0 1 N N N N N N 191.949 175.965 200.333 2.654   0.218  -1.023 C11 A1D6G 22  
A1D6G C18 C23 C 0 1 N N N N N N 185.887 176.075 202.847 -4.385  -0.634 0.782  C18 A1D6G 23  
A1D6G C19 C24 C 0 1 N N N N N N 184.800 176.409 201.805 -5.221  -1.339 1.852  C19 A1D6G 24  
A1D6G C28 C25 C 0 1 N N N N N N 187.528 183.759 196.946 -13.625 0.953  -0.687 C28 A1D6G 25  
A1D6G C29 C26 C 0 1 N N N N N N 187.950 185.029 196.201 -15.024 1.264  -1.011 C29 A1D6G 26  
A1D6G C36 C27 C 0 1 Y N N N N N 186.453 180.206 198.790 -9.564  0.165  0.097  C36 A1D6G 27  
A1D6G C38 C28 C 0 1 N N N N N N 196.031 176.024 200.146 7.097   -0.556 -0.638 C38 A1D6G 28  
A1D6G C39 C29 C 0 1 N N R N N N 194.809 178.235 199.950 5.965   1.370  0.579  C39 A1D6G 29  
A1D6G C41 C30 C 0 1 N N S N N N 194.499 178.264 202.320 5.256   3.603  0.024  C41 A1D6G 30  
A1D6G C43 C31 C 0 1 N N R N N N 192.710 179.645 203.388 6.496   5.518  0.765  C43 A1D6G 31  
A1D6G C44 C32 C 0 1 N N N N N N 192.085 180.984 203.207 7.328   6.045  1.935  C44 A1D6G 32  
A1D6G C45 C33 C 0 1 N N N N N N 193.547 179.673 204.666 5.298   6.443  0.533  C45 A1D6G 33  
A1D6G C46 C34 C 0 1 N N S N N N 194.392 178.459 204.775 4.437   5.877  -0.600 C46 A1D6G 34  
A1D6G C48 C35 C 0 1 N N N N N N 195.900 179.759 206.230 2.551   6.924  0.499  C48 A1D6G 35  
A1D6G C49 C36 C 0 1 N N N N N N 194.294 178.276 207.184 3.595   8.000  -1.402 C49 A1D6G 36  
A1D6G C50 C37 C 0 1 N N R N N N 195.296 178.387 203.617 4.009   4.451  -0.237 C50 A1D6G 37  
A1D6G C52 C38 C 0 1 N N R N N N 195.380 179.363 199.087 5.736   0.547  1.827  C52 A1D6G 38  
A1D6G C53 C39 C 0 1 N N N N N N 194.927 180.714 199.582 6.200   1.422  3.026  C53 A1D6G 39  
A1D6G C55 C40 C 0 1 N N N N N N 193.640 179.574 197.460 7.903   -0.459 1.885  C55 A1D6G 40  
A1D6G C56 C41 C 0 1 N N N N N N 196.932 179.294 199.171 4.252   0.266  2.052  C56 A1D6G 41  
A1D6G C57 C42 C 0 1 N N R N N N 197.659 180.375 198.332 4.026   -1.109 2.682  C57 A1D6G 42  
A1D6G C58 C43 C 0 1 N N N N N N 199.094 180.489 198.766 2.620   -1.128 3.296  C58 A1D6G 43  
A1D6G C59 C44 C 0 1 N N N N N N 197.585 180.013 196.842 4.162   -2.209 1.666  C59 A1D6G 44  
A1D6G C61 C45 C 0 1 N N R N N N 198.286 178.801 196.250 3.536   -3.564 1.882  C61 A1D6G 45  
A1D6G C62 C46 C 0 1 N N N N N N 199.435 179.314 195.408 4.112   -4.153 3.182  C62 A1D6G 46  
A1D6G C63 C47 C 0 1 N N R N N N 197.236 178.042 195.393 3.892   -4.506 0.735  C63 A1D6G 47  
A1D6G C65 C48 C 0 1 N N N N N N 197.638 177.886 193.141 2.704   -6.305 -0.032 C65 A1D6G 48  
A1D6G C68 C49 C 0 1 N N S N N N 197.617 176.621 195.020 3.245   -4.162 -0.610 C68 A1D6G 49  
A1D6G C69 C50 C 0 1 N N N N N N 198.603 175.991 195.979 2.191   -3.063 -0.514 C69 A1D6G 50  
A1D6G N13 N1  N 0 1 N N N N N N 191.336 175.866 201.698 1.650   -0.259 -0.261 N13 A1D6G 51  
A1D6G N33 N2  N 0 1 N N N N N N 187.455 181.426 196.999 -11.312 1.179  -1.203 N33 A1D6G 52  
A1D6G N47 N3  N 0 1 N N N N N N 195.196 178.481 206.061 3.245   6.717  -0.779 N47 A1D6G 53  
A1D6G N64 N4  N 0 1 N N N N N N 197.041 178.709 194.175 3.409   -5.872 1.023  N64 A1D6G 54  
A1D6G O04 O1  O 0 1 N N N N N N 196.055 175.443 196.297 4.192   -2.387 -1.987 O04 A1D6G 55  
A1D6G O06 O2  O 0 1 N N N N N N 193.908 176.049 195.893 6.187   -2.399 -2.957 O06 A1D6G 56  
A1D6G O10 O3  O 0 1 N N N N N N 193.321 175.598 200.128 3.922   -0.164 -0.783 O10 A1D6G 57  
A1D6G O12 O4  O 0 1 N N N N N N 191.299 176.347 199.425 2.414   0.994  -1.927 O12 A1D6G 58  
A1D6G O17 O5  O 0 1 N N N N N N 186.700 175.034 202.284 -2.998  -0.884 1.019  O17 A1D6G 59  
A1D6G O27 O6  O 0 1 N N N N N N 186.595 184.859 198.674 -14.167 -0.344 1.196  O27 A1D6G 60  
A1D6G O30 O7  O 0 1 N N N N N N 187.984 186.148 196.778 -16.018 0.780  -0.240 O30 A1D6G 61  
A1D6G O31 O8  O 0 1 N N N N N N 188.267 184.944 194.985 -15.285 1.959  -1.974 O31 A1D6G 62  
A1D6G O40 O9  O 0 1 N N N N N N 195.384 178.318 201.263 4.863   2.286  0.417  O40 A1D6G 63  
A1D6G O42 O10 O 0 1 N N N N N N 193.498 179.354 202.175 6.028   4.202  1.067  O42 A1D6G 64  
A1D6G O51 O11 O 0 1 N N N N N N 196.145 177.245 203.773 3.265   3.886  -1.319 O51 A1D6G 65  
A1D6G O54 O12 O 0 1 N N N N N N 194.965 179.182 197.762 6.488   -0.655 1.912  O54 A1D6G 66  
A1D6G O60 O13 O 0 1 N N N N N N 196.948 180.699 196.126 4.797   -2.020 0.655  O60 A1D6G 67  
A1D6G O66 O14 O 0 1 N N N N N N 197.691 178.164 191.996 2.205   -7.412 -0.084 O66 A1D6G 68  
A1D6G O67 O15 O 0 1 N N N N N N 198.166 176.695 193.725 2.595   -5.411 -1.021 O67 A1D6G 69  
A1D6G H1  H1  H 0 1 N N N N N N 190.532 174.490 203.121 0.032   -0.313 -1.595 H1  A1D6G 70  
A1D6G H2  H2  H 0 1 N N N N N N 190.825 173.803 201.487 0.119   1.141  -0.571 H2  A1D6G 71  
A1D6G H3  H3  H 0 1 N N N N N N 188.970 176.033 201.210 -0.533  -1.681 0.394  H3  A1D6G 72  
A1D6G H4  H4  H 0 1 N N N N N N 188.671 174.293 200.878 -0.446  -0.228 1.419  H4  A1D6G 73  
A1D6G H5  H5  H 0 1 N N N N N N 188.151 174.011 203.395 -2.267  0.813  0.095  H5  A1D6G 74  
A1D6G H6  H6  H 0 1 N N N N N N 188.201 175.802 203.528 -2.353  -0.640 -0.929 H6  A1D6G 75  
A1D6G H7  H7  H 0 1 N N N N N N 184.953 181.426 201.576 -9.832  -1.781 2.870  H7  A1D6G 76  
A1D6G H8  H8  H 0 1 N N N N N N 185.572 183.563 200.480 -12.206 -1.365 2.479  H8  A1D6G 77  
A1D6G H9  H9  H 0 1 N N N N N N 188.333 182.475 195.427 -12.840 2.059  -2.322 H9  A1D6G 78  
A1D6G H10 H10 H 0 1 N N N N N N 187.406 179.329 197.025 -10.762 2.324  -2.872 H10 A1D6G 79  
A1D6G H11 H11 H 0 1 N N N N N N 187.288 180.081 195.398 -9.622  2.383  -1.507 H11 A1D6G 80  
A1D6G H12 H12 H 0 1 N N N N N N 188.862 180.055 196.264 -9.708  0.930  -2.532 H12 A1D6G 81  
A1D6G H13 H13 H 0 1 N N N N N N 195.684 177.106 198.335 6.841   1.426  -1.328 H13 A1D6G 82  
A1D6G H14 H14 H 0 1 N N N N N N 195.811 172.766 193.272 2.751   -3.261 -3.876 H14 A1D6G 83  
A1D6G H15 H15 H 0 1 N N N N N N 194.931 173.378 194.712 2.541   -4.958 -4.371 H15 A1D6G 84  
A1D6G H16 H16 H 0 1 N N N N N N 194.849 174.278 193.160 1.950   -4.415 -2.782 H16 A1D6G 85  
A1D6G H17 H17 H 0 1 N N N N N N 197.361 173.859 194.862 4.102   -5.699 -2.633 H17 A1D6G 86  
A1D6G H18 H18 H 0 1 N N N N N N 197.279 174.759 193.310 4.882   -4.444 -3.626 H18 A1D6G 87  
A1D6G H19 H19 H 0 1 N N N N N N 195.554 176.290 194.467 5.300   -3.995 -1.245 H19 A1D6G 88  
A1D6G H20 H20 H 0 1 N N N N N N 194.941 174.330 198.412 4.241   -0.117 -3.476 H20 A1D6G 89  
A1D6G H21 H21 H 0 1 N N N N N N 192.524 173.752 198.609 6.365   -0.328 -4.629 H21 A1D6G 90  
A1D6G H22 H22 H 0 1 N N N N N N 192.164 174.828 197.217 6.262   1.263  -3.837 H22 A1D6G 91  
A1D6G H23 H23 H 0 1 N N N N N N 193.170 173.359 196.980 7.262   -0.025 -3.122 H23 A1D6G 92  
A1D6G H24 H24 H 0 1 N N N N N N 193.148 176.809 198.455 4.577   1.485  -1.835 H24 A1D6G 93  
A1D6G H25 H25 H 0 1 N N N N N N 186.500 176.965 203.052 -4.660  -1.014 -0.202 H25 A1D6G 94  
A1D6G H26 H26 H 0 1 N N N N N N 185.421 175.728 203.781 -4.573  0.439  0.822  H26 A1D6G 95  
A1D6G H27 H27 H 0 1 N N N N N N 183.818 176.454 202.299 -4.946  -0.958 2.836  H27 A1D6G 96  
A1D6G H28 H28 H 0 1 N N N N N N 184.784 175.631 201.028 -5.033  -2.411 1.812  H28 A1D6G 97  
A1D6G H29 H29 H 0 1 N N N N N N 186.695 179.266 198.316 -8.818  0.586  -0.562 H29 A1D6G 98  
A1D6G H30 H30 H 0 1 N N N N N N 196.954 176.568 200.394 6.657   -1.250 0.078  H30 A1D6G 99  
A1D6G H31 H31 H 0 1 N N N N N N 195.494 175.772 201.072 7.168   -1.036 -1.614 H31 A1D6G 100 
A1D6G H32 H32 H 0 1 N N N N N N 196.284 175.100 199.606 8.094   -0.269 -0.301 H32 A1D6G 101 
A1D6G H33 H33 H 0 1 N N N N N N 193.715 178.341 200.003 6.849   2.022  0.780  H33 A1D6G 102 
A1D6G H34 H34 H 0 1 N N N N N N 193.973 177.298 202.329 5.855   3.547  -0.885 H34 A1D6G 103 
A1D6G H35 H35 H 0 1 N N N N N N 191.919 178.888 203.500 7.111   5.487  -0.134 H35 A1D6G 104 
A1D6G H36 H36 H 0 1 N N N N N N 191.488 181.234 204.096 6.713   6.075  2.835  H36 A1D6G 105 
A1D6G H37 H37 H 0 1 N N N N N N 192.872 181.740 203.070 8.181   5.386  2.100  H37 A1D6G 106 
A1D6G H38 H38 H 0 1 N N N N N N 191.434 180.968 202.321 7.684   7.049  1.705  H38 A1D6G 107 
A1D6G H39 H39 H 0 1 N N N N N N 194.195 180.562 204.652 4.704   6.506  1.445  H39 A1D6G 108 
A1D6G H40 H40 H 0 1 N N N N N N 192.875 179.722 205.535 5.653   7.437  0.259  H40 A1D6G 109 
A1D6G H41 H41 H 0 1 N N N N N N 193.743 177.571 204.783 5.014   5.861  -1.524 H41 A1D6G 110 
A1D6G H42 H42 H 0 1 N N N N N N 196.472 179.742 207.170 3.223   7.416  1.202  H42 A1D6G 111 
A1D6G H43 H43 H 0 1 N N N N N N 196.588 179.913 205.385 1.673   7.550  0.338  H43 A1D6G 112 
A1D6G H44 H44 H 0 1 N N N N N N 195.168 180.579 206.261 2.241   5.961  0.905  H44 A1D6G 113 
A1D6G H45 H45 H 0 1 N N N N N N 194.867 178.290 208.123 3.970   7.824  -2.411 H45 A1D6G 114 
A1D6G H46 H46 H 0 1 N N N N N N 193.542 179.079 207.202 2.710   8.635  -1.449 H46 A1D6G 115 
A1D6G H47 H47 H 0 1 N N N N N N 193.790 177.304 207.077 4.365   8.494  -0.810 H47 A1D6G 116 
A1D6G H48 H48 H 0 1 N N N N N N 195.904 179.303 203.571 3.389   4.473  0.659  H48 A1D6G 117 
A1D6G H49 H49 H 0 1 N N N N N N 195.255 180.853 200.623 6.042   0.877  3.956  H49 A1D6G 118 
A1D6G H50 H50 H 0 1 N N N N N N 195.366 181.501 198.952 7.260   1.655  2.917  H50 A1D6G 119 
A1D6G H51 H51 H 0 1 N N N N N N 193.830 180.774 199.532 5.625   2.348  3.044  H51 A1D6G 120 
A1D6G H52 H52 H 0 1 N N N N N N 193.434 179.384 196.396 8.155   0.268  1.113  H52 A1D6G 121 
A1D6G H53 H53 H 0 1 N N N N N N 192.937 178.997 198.078 8.237   -0.090 2.855  H53 A1D6G 122 
A1D6G H54 H54 H 0 1 N N N N N N 193.518 180.647 197.671 8.397   -1.406 1.667  H54 A1D6G 123 
A1D6G H55 H55 H 0 1 N N N N N N 197.254 178.305 198.813 3.875   1.020  2.767  H55 A1D6G 124 
A1D6G H56 H56 H 0 1 N N N N N N 197.227 179.417 200.224 3.673   0.371  1.151  H56 A1D6G 125 
A1D6G H57 H57 H 0 1 N N N N N N 197.155 181.340 198.489 4.751   -1.263 3.483  H57 A1D6G 126 
A1D6G H58 H58 H 0 1 N N N N N N 199.135 180.748 199.834 1.881   -0.946 2.516  H58 A1D6G 127 
A1D6G H59 H59 H 0 1 N N N N N N 199.604 179.528 198.602 2.436   -2.100 3.752  H59 A1D6G 128 
A1D6G H60 H60 H 0 1 N N N N N N 199.593 181.274 198.179 2.546   -0.350 4.056  H60 A1D6G 129 
A1D6G H61 H61 H 0 1 N N N N N N 198.659 178.146 197.051 2.459   -3.483 1.994  H61 A1D6G 130 
A1D6G H62 H62 H 0 1 N N N N N N 200.154 179.843 196.051 3.876   -3.493 4.017  H62 A1D6G 131 
A1D6G H63 H63 H 0 1 N N N N N N 199.937 178.467 194.918 3.675   -5.135 3.361  H63 A1D6G 132 
A1D6G H64 H64 H 0 1 N N N N N N 199.049 180.004 194.643 5.194   -4.249 3.090  H64 A1D6G 133 
A1D6G H65 H65 H 0 1 N N N N N N 196.294 178.011 195.960 4.986   -4.541 0.626  H65 A1D6G 134 
A1D6G H66 H66 H 0 1 N N N N N N 198.158 175.942 196.984 1.662   -2.983 -1.463 H66 A1D6G 135 
A1D6G H67 H67 H 0 1 N N N N N N 198.849 174.975 195.637 1.483   -3.308 0.278  H67 A1D6G 136 
A1D6G H68 H68 H 0 1 N N N N N N 199.520 176.598 196.014 2.676   -2.114 -0.287 H68 A1D6G 137 
A1D6G H69 H69 H 0 1 N N N N N N 191.499 176.583 202.376 1.848   -0.814 0.510  H69 A1D6G 138 
A1D6G H71 H71 H 0 1 N N N N N N 196.578 179.586 194.044 3.568   -6.386 1.830  H71 A1D6G 139 
A1D6G H72 H72 H 0 1 N N N N N N 188.266 186.814 196.162 -16.923 1.012  -0.493 H72 A1D6G 140 
A1D6G H73 H73 H 0 1 N N N N N N 196.639 177.325 204.581 2.966   2.981  -1.160 H73 A1D6G 141 
# 
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 
A1D6G O66 C65 DOUB N N 1   
A1D6G C65 O67 SING N N 2   
A1D6G C65 N64 SING N N 3   
A1D6G O67 C68 SING N N 4   
A1D6G C01 C02 SING N N 5   
A1D6G N64 C63 SING N N 6   
A1D6G C02 C03 SING N N 7   
A1D6G C03 C68 SING N N 8   
A1D6G C03 O04 SING N N 9   
A1D6G O31 C29 DOUB N N 10  
A1D6G C68 C63 SING N N 11  
A1D6G C68 C69 SING N N 12  
A1D6G C63 C61 SING N N 13  
A1D6G C62 C61 SING N N 14  
A1D6G O06 C05 DOUB N N 15  
A1D6G O60 C59 DOUB N N 16  
A1D6G C29 O30 SING N N 17  
A1D6G C29 C28 SING N N 18  
A1D6G C61 C59 SING N N 19  
A1D6G O04 C05 SING N N 20  
A1D6G C32 C28 DOUB N N 21  
A1D6G C32 N33 SING N N 22  
A1D6G C34 N33 SING N N 23  
A1D6G C05 C07 SING N N 24  
A1D6G C59 C57 SING N N 25  
A1D6G C28 C26 SING N N 26  
A1D6G N33 C35 SING N N 27  
A1D6G C55 O54 SING N N 28  
A1D6G C08 C07 SING N N 29  
A1D6G O54 C52 SING N N 30  
A1D6G C07 C09 SING N N 31  
A1D6G C26 O27 DOUB N N 32  
A1D6G C26 C25 SING N N 33  
A1D6G C35 C25 DOUB Y N 34  
A1D6G C35 C36 SING Y N 35  
A1D6G C57 C58 SING N N 36  
A1D6G C57 C56 SING N N 37  
A1D6G C25 C24 SING Y N 38  
A1D6G C36 C22 DOUB Y N 39  
A1D6G C09 C37 SING N N 40  
A1D6G C09 O10 SING N N 41  
A1D6G C52 C56 SING N N 42  
A1D6G C52 C53 SING N N 43  
A1D6G C52 C39 SING N N 44  
A1D6G C37 C39 SING N N 45  
A1D6G C37 C38 SING N N 46  
A1D6G O12 C11 DOUB N N 47  
A1D6G C39 O40 SING N N 48  
A1D6G C22 C23 SING Y N 49  
A1D6G C22 C21 SING N N 50  
A1D6G C24 C23 DOUB Y N 51  
A1D6G O10 C11 SING N N 52  
A1D6G C11 N13 SING N N 53  
A1D6G C21 C20 TRIP N N 54  
A1D6G C20 C19 SING N N 55  
A1D6G O40 C41 SING N N 56  
A1D6G C15 C14 SING N N 57  
A1D6G C15 C16 SING N N 58  
A1D6G N13 C14 SING N N 59  
A1D6G C19 C18 SING N N 60  
A1D6G O42 C41 SING N N 61  
A1D6G O42 C43 SING N N 62  
A1D6G O17 C18 SING N N 63  
A1D6G O17 C16 SING N N 64  
A1D6G C41 C50 SING N N 65  
A1D6G C44 C43 SING N N 66  
A1D6G C43 C45 SING N N 67  
A1D6G C50 O51 SING N N 68  
A1D6G C50 C46 SING N N 69  
A1D6G C45 C46 SING N N 70  
A1D6G C46 N47 SING N N 71  
A1D6G N47 C48 SING N N 72  
A1D6G N47 C49 SING N N 73  
A1D6G C14 H1  SING N N 74  
A1D6G C14 H2  SING N N 75  
A1D6G C15 H3  SING N N 76  
A1D6G C15 H4  SING N N 77  
A1D6G C16 H5  SING N N 78  
A1D6G C16 H6  SING N N 79  
A1D6G C23 H7  SING N N 80  
A1D6G C24 H8  SING N N 81  
A1D6G C32 H9  SING N N 82  
A1D6G C34 H10 SING N N 83  
A1D6G C34 H11 SING N N 84  
A1D6G C34 H12 SING N N 85  
A1D6G C37 H13 SING N N 86  
A1D6G C01 H14 SING N N 87  
A1D6G C01 H15 SING N N 88  
A1D6G C01 H16 SING N N 89  
A1D6G C02 H17 SING N N 90  
A1D6G C02 H18 SING N N 91  
A1D6G C03 H19 SING N N 92  
A1D6G C07 H20 SING N N 93  
A1D6G C08 H21 SING N N 94  
A1D6G C08 H22 SING N N 95  
A1D6G C08 H23 SING N N 96  
A1D6G C09 H24 SING N N 97  
A1D6G C18 H25 SING N N 98  
A1D6G C18 H26 SING N N 99  
A1D6G C19 H27 SING N N 100 
A1D6G C19 H28 SING N N 101 
A1D6G C36 H29 SING N N 102 
A1D6G C38 H30 SING N N 103 
A1D6G C38 H31 SING N N 104 
A1D6G C38 H32 SING N N 105 
A1D6G C39 H33 SING N N 106 
A1D6G C41 H34 SING N N 107 
A1D6G C43 H35 SING N N 108 
A1D6G C44 H36 SING N N 109 
A1D6G C44 H37 SING N N 110 
A1D6G C44 H38 SING N N 111 
A1D6G C45 H39 SING N N 112 
A1D6G C45 H40 SING N N 113 
A1D6G C46 H41 SING N N 114 
A1D6G C48 H42 SING N N 115 
A1D6G C48 H43 SING N N 116 
A1D6G C48 H44 SING N N 117 
A1D6G C49 H45 SING N N 118 
A1D6G C49 H46 SING N N 119 
A1D6G C49 H47 SING N N 120 
A1D6G C50 H48 SING N N 121 
A1D6G C53 H49 SING N N 122 
A1D6G C53 H50 SING N N 123 
A1D6G C53 H51 SING N N 124 
A1D6G C55 H52 SING N N 125 
A1D6G C55 H53 SING N N 126 
A1D6G C55 H54 SING N N 127 
A1D6G C56 H55 SING N N 128 
A1D6G C56 H56 SING N N 129 
A1D6G C57 H57 SING N N 130 
A1D6G C58 H58 SING N N 131 
A1D6G C58 H59 SING N N 132 
A1D6G C58 H60 SING N N 133 
A1D6G C61 H61 SING N N 134 
A1D6G C62 H62 SING N N 135 
A1D6G C62 H63 SING N N 136 
A1D6G C62 H64 SING N N 137 
A1D6G C63 H65 SING N N 138 
A1D6G C69 H66 SING N N 139 
A1D6G C69 H67 SING N N 140 
A1D6G C69 H68 SING N N 141 
A1D6G N13 H69 SING N N 142 
A1D6G N64 H71 SING N N 143 
A1D6G O30 H72 SING N N 144 
A1D6G O51 H73 SING N N 145 
# 
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 
A1D6G InChI            InChI                1.06  "InChI=1S/C50H72N4O15/c1-13-37-50(8)42(52-48(62)69-50)29(4)38(55)27(2)25-49(7,63-12)43(68-46-40(57)36(53(9)10)23-28(3)65-46)30(5)41(31(6)45(60)66-37)67-47(61)51-20-16-22-64-21-15-14-17-32-18-19-33-35(24-32)54(11)26-34(39(33)56)44(58)59/h18-19,24,26-31,36-37,40-43,46,57H,13,15-16,20-23,25H2,1-12H3,(H,51,61)(H,52,62)(H,58,59)/t27-,28-,29+,30+,31-,36+,37-,40-,41+,42-,43-,46+,49-,50-/m1/s1" 
A1D6G InChIKey         InChI                1.06  RMPFIFXYVGYBFO-AUSRKKLMSA-N                                                                                                                                                                                                                                                                                                                                                                           
A1D6G SMILES_CANONICAL CACTVS               3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC"                                                                                                                                                                                                           
A1D6G SMILES           CACTVS               3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[CH](C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]15C)OC"                                                                                                                                                                                                                               
A1D6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C"                                                                                                                                                                                                   
A1D6G SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C"                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1D6G 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6G 
_pdbx_chem_comp_synonyms.name         MCX-190 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6G "Create component" 2024-02-29 PDBC 
A1D6G "Initial release"  2024-07-24 RCSB 
# 
