data_A1AE0
# 
_chem_comp.id                                    A1AE0 
_chem_comp.name                                  "1-cyclopropyl-7-{7-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C53 H76 N4 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "macrolone MCX-91" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-16 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        1009.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AE0 
_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        8VTV 
_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.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 
A1AE0 CAA C1  C 0 1 N N N N N N 71.361 -59.999 -10.319 -6.611  -1.497 0.024  CAA A1AE0 1   
A1AE0 CAB C2  C 0 1 N N R N N N 70.645 -60.272 -11.671 -7.698  -0.837 0.860  CAB A1AE0 2   
A1AE0 CAC C3  C 0 1 N N S N N N 71.150 -58.391 -7.610  -3.902  -1.206 1.800  CAC A1AE0 3   
A1AE0 CAD C4  C 0 1 N N R N N N 72.295 -58.190 -8.623  -4.303  -2.178 0.697  CAD A1AE0 4   
A1AE0 CAE C5  C 0 1 N N R N N N 71.712 -58.486 -10.072 -5.782  -2.560 0.724  CAE A1AE0 5   
A1AE0 CAF C6  C 0 1 N N N N N N 69.253 -59.911 -11.632 -8.555  0.005  -0.059 CAF A1AE0 6   
A1AE0 CAG C7  C 0 1 N N S N N N 68.286 -60.459 -10.717 -9.225  1.276  0.406  CAG A1AE0 7   
A1AE0 CAH C8  C 0 1 N N R N N N 67.621 -59.277 -9.907  -8.589  2.468  -0.295 CAH A1AE0 8   
A1AE0 CAI C9  C 0 1 N N N N N N 68.448 -57.086 -6.978  -4.559  2.179  0.925  CAI A1AE0 9   
A1AE0 CAJ C10 C 0 1 N N R N N N 69.550 -57.154 -6.075  -3.800  1.300  1.889  CAJ A1AE0 10  
A1AE0 CAK C11 C 0 1 N N S N N N 70.914 -57.088 -6.848  -3.286  0.052  1.169  CAK A1AE0 11  
A1AE0 CAL C12 C 0 1 N N R N N N 66.709 -59.632 -8.746  -7.916  3.519  0.575  CAL A1AE0 12  
A1AE0 CAM C13 C 0 1 N N R N N N 66.616 -58.398 -7.883  -6.402  3.559  0.313  CAM A1AE0 13  
A1AE0 CAP C14 C 0 1 N N S N N N 74.614 -58.440 -7.607  -2.295  -3.307 0.036  CAP A1AE0 14  
A1AE0 CAR C15 C 0 1 N N R N N N 76.293 -56.912 -8.301  -1.459  -3.150 -2.207 CAR A1AE0 15  
A1AE0 CAS C16 C 0 1 N N N N N N 77.371 -57.947 -8.087  -0.599  -4.404 -2.025 CAS A1AE0 16  
A1AE0 CAT C17 C 0 1 N N S N N N 77.028 -58.897 -6.940  -0.201  -4.531 -0.551 CAT A1AE0 17  
A1AE0 CAU C18 C 0 1 N N R N N N 75.687 -59.517 -7.302  -1.469  -4.567 0.307  CAU A1AE0 18  
A1AE0 CAX C19 C 0 1 N N N N N N 76.642 -56.123 -9.552  -1.911  -3.048 -3.665 CAX A1AE0 19  
A1AE0 CAY C20 C 0 1 N N N N N N 79.100 -59.561 -5.702  -0.165  -6.927 -0.895 CAY A1AE0 20  
A1AE0 CAZ C21 C 0 1 N N N N N N 78.798 -60.400 -7.910  1.901   -5.666 -0.948 CAZ A1AE0 21  
A1AE0 CBA C22 C 0 1 N N N N N N 71.398 -59.537 -6.617  -2.835  -1.869 2.679  CBA A1AE0 22  
A1AE0 CBC C23 C 0 1 N N N N N N 69.480 -56.007 -5.076  -2.612  2.081  2.450  CBC A1AE0 23  
A1AE0 CBE C24 C 0 1 N N N N N N 65.610 -58.615 -6.723  -5.913  5.007  0.407  CBE A1AE0 24  
A1AE0 CBF C25 C 0 1 N N N N N N 65.424 -57.322 -5.885  -4.433  5.071  0.025  CBF A1AE0 25  
A1AE0 CBG C26 C 0 1 N N N N N N 67.232 -60.784 -7.864  -8.177  3.395  2.072  CBG A1AE0 26  
A1AE0 CBI C27 C 0 1 N N N N N N 67.302 -61.435 -11.357 -10.705 1.196  -0.032 CBI A1AE0 27  
A1AE0 CBK C28 C 0 1 N N N N N N 70.786 -61.741 -12.000 -7.086  0.079  1.921  CBK A1AE0 28  
A1AE0 CBM C29 C 0 1 N N N N N N 72.713 -58.000 -11.117 -6.248  -2.922 2.123  CBM A1AE0 29  
A1AE0 CBO C30 C 0 1 N N N N N N 70.778 -56.394 -10.440 -7.235  -4.245 -0.223 CBO A1AE0 30  
A1AE0 CBP C31 C 0 1 N N N N N N 65.441 -59.100 -10.505 -9.472  4.520  -0.770 CBP A1AE0 31  
A1AE0 CBS C32 C 0 1 N N N N N N 69.456 -56.827 -13.815 -8.769  -1.997 -3.019 CBS A1AE0 32  
A1AE0 CBT C33 C 0 1 N N N N N N 72.726 -55.783 -6.002  -1.121  0.596  0.329  CBT A1AE0 33  
A1AE0 CBW C34 C 0 1 N N N N N N 74.114 -54.146 -4.627  1.010   1.235  -0.663 CBW A1AE0 34  
A1AE0 CBX C35 C 0 1 N N N N N N 73.211 -53.282 -3.707  2.502   1.061  -0.369 CBX A1AE0 35  
A1AE0 CBY C36 C 0 1 N N N N N N 73.815 -51.911 -3.374  3.321   1.753  -1.460 CBY A1AE0 36  
A1AE0 CBZ C37 C 0 1 N N N N N N 73.451 -50.867 -4.445  4.813   1.579  -1.165 CBZ A1AE0 37  
A1AE0 CCA C38 C 0 1 N N N N N N 74.721 -50.087 -4.876  5.632   2.271  -2.256 CCA A1AE0 38  
A1AE0 CCB C39 C 0 1 N N N N N N 74.739 -49.914 -6.368  7.067   2.103  -1.972 CCB A1AE0 39  
A1AE0 CCC C40 C 0 1 Y N N N N N 74.626 -49.611 -9.189  9.607   1.806  -1.470 CCC A1AE0 40  
A1AE0 CCD C41 C 0 1 Y N N N N N 75.678 -49.432 -10.102 10.557  2.359  -2.338 CCD A1AE0 41  
A1AE0 CCE C42 C 0 1 Y N N N N N 75.368 -49.292 -11.465 11.889  2.214  -2.082 CCE A1AE0 42  
A1AE0 CCF C43 C 0 1 Y N N N N N 74.034 -49.335 -11.934 12.309  1.512  -0.950 CCF A1AE0 43  
A1AE0 CCG C44 C 0 1 Y N N N N N 72.967 -49.532 -10.988 11.366  0.952  -0.069 CCG A1AE0 44  
A1AE0 CCH C45 C 0 1 Y N N N N N 73.315 -49.651 -9.639  10.011  1.104  -0.338 CCH A1AE0 45  
A1AE0 CCI C46 C 0 1 N N N N N N 73.740 -49.193 -13.325 13.742  1.341  -0.650 CCI A1AE0 46  
A1AE0 CCJ C47 C 0 1 N N N N N N 72.355 -49.266 -13.708 14.090  0.587  0.565  CCJ A1AE0 47  
A1AE0 CCK C48 C 0 1 N N N N N N 71.331 -49.457 -12.757 13.075  0.084  1.352  CCK A1AE0 48  
A1AE0 CCM C49 C 0 1 N N N N N N 70.468 -49.784 -10.407 10.768  -0.308 1.940  CCM A1AE0 49  
A1AE0 CCN C50 C 0 1 N N N N N N 69.808 -51.204 -10.426 10.858  -1.804 2.251  CCN A1AE0 50  
A1AE0 CCO C51 C 0 1 N N N N N N 70.442 -50.638 -9.120  11.226  -0.776 3.323  CCO A1AE0 51  
A1AE0 CCQ C52 C 0 1 N N N N N N 71.879 -49.127 -15.012 15.497  0.372  0.933  CCQ A1AE0 52  
A1AE0 CCT C53 C 0 1 N N N N N N 74.745 -49.763 -7.739  8.211   1.969  -1.746 CCT A1AE0 53  
A1AE0 NAV N1  N 0 1 N N N N N N 78.091 -59.935 -6.691  0.562   -5.771 -0.354 NAV A1AE0 54  
A1AE0 NBJ N2  N 0 1 N N N N N N 68.860 -58.826 -12.329 -8.721  -0.366 -1.277 NBJ A1AE0 55  
A1AE0 NBV N3  N 0 1 N N N N N N 73.331 -55.377 -4.869  0.226   0.573  0.381  NBV A1AE0 56  
A1AE0 NCL N4  N 0 1 N N N N N N 71.633 -49.606 -11.364 11.782  0.259  1.048  NCL A1AE0 57  
A1AE0 OAN O1  O 0 1 N N N N N N 67.965 -58.269 -7.418  -5.716  2.748  1.300  OAN A1AE0 58  
A1AE0 OAO O2  O 0 1 N N N N N N 73.462 -59.039 -8.271  -3.507  -3.361 0.791  OAO A1AE0 59  
A1AE0 OAQ O3  O 0 1 N N N N N N 75.074 -57.547 -8.561  -2.605  -3.234 -1.357 OAQ A1AE0 60  
A1AE0 OAW O4  O 0 1 N N N N N N 75.221 -60.313 -6.235  -1.108  -4.613 1.689  OAW A1AE0 61  
A1AE0 OBB O5  O 0 1 N N N N N N 71.993 -56.929 -5.966  -1.842  -0.013 1.289  OBB A1AE0 62  
A1AE0 OBD O6  O 0 1 N N N N N N 67.973 -56.025 -7.357  -4.117  2.342  -0.189 OBD A1AE0 63  
A1AE0 OBH O7  O 0 1 N N N N N N 65.448 -59.919 -9.417  -8.495  4.787  0.106  OBH A1AE0 64  
A1AE0 OBL O8  O 0 1 N N N N N N 70.519 -57.763 -10.190 -5.896  -3.766 -0.081 OBL A1AE0 65  
A1AE0 OBN O9  O 0 1 N N N N N N 66.673 -58.504 -10.692 -9.620  3.214  -1.027 OBN A1AE0 66  
A1AE0 OBQ O10 O 0 1 N N N N N N 64.479 -58.988 -11.266 -10.163 5.383  -1.270 OBQ A1AE0 67  
A1AE0 OBR O11 O 0 1 N N N N N N 69.929 -58.091 -13.349 -8.553  -1.727 -1.632 OBR A1AE0 68  
A1AE0 OBU O12 O 0 1 N N N N N N 72.875 -55.184 -7.048  -1.684  1.166  -0.585 OBU A1AE0 69  
A1AE0 OCP O13 O 0 1 N N N N N N 74.670 -49.012 -14.146 14.602  1.805  -1.378 OCP A1AE0 70  
A1AE0 OCR O14 O 0 1 N N N N N N 72.649 -48.986 -15.995 15.774  -0.253 1.938  OCR A1AE0 71  
A1AE0 OCS O15 O 0 1 N N N N N N 70.635 -49.060 -15.177 16.480  0.868  0.155  OCS A1AE0 72  
A1AE0 H1  H1  H 0 1 N N N N N N 70.703 -60.338 -9.505  -7.097  -1.972 -0.850 H1  A1AE0 73  
A1AE0 H2  H2  H 0 1 N N N N N N 72.296 -60.578 -10.300 -5.943  -0.731 -0.387 H2  A1AE0 74  
A1AE0 H3  H3  H 0 1 N N N N N N 71.155 -59.688 -12.451 -8.345  -1.584 1.322  H3  A1AE0 75  
A1AE0 H4  H4  H 0 1 N N N N N N 70.236 -58.625 -8.176  -4.747  -0.918 2.415  H4  A1AE0 76  
A1AE0 H5  H5  H 0 1 N N N N N N 72.599 -57.133 -8.594  -4.085  -1.723 -0.281 H5  A1AE0 77  
A1AE0 H6  H6  H 0 1 N N N N N N 68.847 -61.042 -9.972  -9.217  1.330  1.481  H6  A1AE0 78  
A1AE0 H7  H7  H 0 1 N N N N N N 68.423 -58.620 -9.541  -7.868  2.096  -1.045 H7  A1AE0 79  
A1AE0 H8  H8  H 0 1 N N N N N N 69.520 -58.103 -5.520  -4.449  1.009  2.711  H8  A1AE0 80  
A1AE0 H9  H9  H 0 1 N N N N N N 70.869 -56.255 -7.566  -3.563  0.108  0.118  H9  A1AE0 81  
A1AE0 H10 H10 H 0 1 N N N N N N 66.311 -57.530 -8.485  -6.201  3.180  -0.688 H10 A1AE0 82  
A1AE0 H11 H11 H 0 1 N N N N N N 74.316 -57.937 -6.675  -1.723  -2.427 0.328  H11 A1AE0 83  
A1AE0 H12 H12 H 0 1 N N N N N N 76.231 -56.239 -7.433  -0.876  -2.268 -1.944 H12 A1AE0 84  
A1AE0 H13 H13 H 0 1 N N N N N N 77.490 -58.533 -9.010  -1.168  -5.283 -2.326 H13 A1AE0 85  
A1AE0 H14 H14 H 0 1 N N N N N N 78.316 -57.434 -7.854  0.298   -4.322 -2.639 H14 A1AE0 86  
A1AE0 H15 H15 H 0 1 N N N N N N 76.899 -58.301 -6.025  0.410   -3.676 -0.264 H15 A1AE0 87  
A1AE0 H16 H16 H 0 1 N N N N N N 75.819 -60.134 -8.203  -2.056  -5.450 0.054  H16 A1AE0 88  
A1AE0 H17 H17 H 0 1 N N N N N N 75.871 -55.360 -9.732  -2.495  -3.931 -3.927 H17 A1AE0 89  
A1AE0 H18 H18 H 0 1 N N N N N N 77.618 -55.633 -9.416  -2.524  -2.156 -3.794 H18 A1AE0 90  
A1AE0 H19 H19 H 0 1 N N N N N N 76.691 -56.805 -10.414 -1.037  -2.986 -4.312 H19 A1AE0 91  
A1AE0 H20 H20 H 0 1 N N N N N N 79.827 -60.379 -5.592  -0.330  -6.786 -1.963 H20 A1AE0 92  
A1AE0 H21 H21 H 0 1 N N N N N N 79.620 -58.651 -6.035  0.422   -7.832 -0.735 H21 A1AE0 93  
A1AE0 H22 H22 H 0 1 N N N N N N 78.612 -59.371 -4.735  -1.125  -7.023 -0.388 H22 A1AE0 94  
A1AE0 H23 H23 H 0 1 N N N N N N 79.551 -61.152 -7.633  2.466   -4.886 -0.436 H23 A1AE0 95  
A1AE0 H24 H24 H 0 1 N N N N N N 78.073 -60.847 -8.606  2.421   -6.618 -0.845 H24 A1AE0 96  
A1AE0 H25 H25 H 0 1 N N N N N N 79.294 -59.546 -8.395  1.811   -5.414 -2.005 H25 A1AE0 97  
A1AE0 H26 H26 H 0 1 N N N N N N 70.543 -59.619 -5.930  -1.965  -2.116 2.071  H26 A1AE0 98  
A1AE0 H27 H27 H 0 1 N N N N N N 71.517 -60.481 -7.169  -2.540  -1.181 3.472  H27 A1AE0 99  
A1AE0 H28 H28 H 0 1 N N N N N N 72.312 -59.332 -6.041  -3.241  -2.779 3.120  H28 A1AE0 100 
A1AE0 H29 H29 H 0 1 N N N N N N 70.334 -56.069 -4.385  -2.973  2.969  2.970  H29 A1AE0 101 
A1AE0 H30 H30 H 0 1 N N N N N N 69.514 -55.049 -5.615  -2.060  1.451  3.147  H30 A1AE0 102 
A1AE0 H31 H31 H 0 1 N N N N N N 68.542 -56.074 -4.506  -1.956  2.381  1.633  H31 A1AE0 103 
A1AE0 H32 H32 H 0 1 N N N N N N 64.638 -58.912 -7.143  -6.491  5.631  -0.275 H32 A1AE0 104 
A1AE0 H33 H33 H 0 1 N N N N N N 65.986 -59.415 -6.068  -6.042  5.369  1.427  H33 A1AE0 105 
A1AE0 H34 H34 H 0 1 N N N N N N 64.706 -57.511 -5.073  -4.085  6.102  0.092  H34 A1AE0 106 
A1AE0 H35 H35 H 0 1 N N N N N N 66.391 -57.021 -5.456  -3.855  4.448  0.707  H35 A1AE0 107 
A1AE0 H36 H36 H 0 1 N N N N N N 65.043 -56.518 -6.532  -4.305  4.710  -0.995 H36 A1AE0 108 
A1AE0 H37 H37 H 0 1 N N N N N N 66.517 -60.977 -7.051  -7.818  2.428  2.425  H37 A1AE0 109 
A1AE0 H38 H38 H 0 1 N N N N N N 67.346 -61.691 -8.476  -7.652  4.191  2.600  H38 A1AE0 110 
A1AE0 H39 H39 H 0 1 N N N N N N 68.207 -60.505 -7.437  -9.247  3.477  2.263  H39 A1AE0 111 
A1AE0 H40 H40 H 0 1 N N N N N N 66.602 -61.805 -10.593 -11.173 0.325  0.426  H40 A1AE0 112 
A1AE0 H41 H41 H 0 1 N N N N N N 66.740 -60.921 -12.151 -11.227 2.099  0.286  H41 A1AE0 113 
A1AE0 H42 H42 H 0 1 N N N N N N 67.855 -62.283 -11.788 -10.759 1.109  -1.117 H42 A1AE0 114 
A1AE0 H43 H43 H 0 1 N N N N N N 70.284 -61.953 -12.956 -6.449  0.819  1.438  H43 A1AE0 115 
A1AE0 H44 H44 H 0 1 N N N N N N 71.853 -61.998 -12.081 -7.882  0.585  2.467  H44 A1AE0 116 
A1AE0 H45 H45 H 0 1 N N N N N N 70.324 -62.341 -11.202 -6.491  -0.516 2.615  H45 A1AE0 117 
A1AE0 H46 H46 H 0 1 N N N N N N 72.950 -56.942 -10.934 -7.311  -3.158 2.102  H46 A1AE0 118 
A1AE0 H47 H47 H 0 1 N N N N N N 73.633 -58.599 -11.050 -5.690  -3.788 2.479  H47 A1AE0 119 
A1AE0 H48 H48 H 0 1 N N N N N N 72.277 -58.109 -12.121 -6.076  -2.079 2.792  H48 A1AE0 120 
A1AE0 H49 H49 H 0 1 N N N N N N 69.826 -55.850 -10.528 -7.846  -3.479 -0.702 H49 A1AE0 121 
A1AE0 H50 H50 H 0 1 N N N N N N 71.364 -55.974 -9.609  -7.236  -5.146 -0.836 H50 A1AE0 122 
A1AE0 H51 H51 H 0 1 N N N N N N 71.346 -56.293 -11.377 -7.646  -4.474 0.760  H51 A1AE0 123 
A1AE0 H52 H52 H 0 1 N N N N N N 70.203 -56.381 -14.489 -9.787  -1.717 -3.289 H52 A1AE0 124 
A1AE0 H53 H53 H 0 1 N N N N N N 68.510 -56.967 -14.358 -8.063  -1.419 -3.615 H53 A1AE0 125 
A1AE0 H54 H54 H 0 1 N N N N N N 69.291 -56.159 -12.957 -8.621  -3.060 -3.209 H54 A1AE0 126 
A1AE0 H55 H55 H 0 1 N N N N N N 74.318 -53.623 -5.573  0.766   2.297  -0.683 H55 A1AE0 127 
A1AE0 H56 H56 H 0 1 N N N N N N 75.065 -54.383 -4.127  0.777   0.790  -1.631 H56 A1AE0 128 
A1AE0 H57 H57 H 0 1 N N N N N N 72.247 -53.125 -4.213  2.735   1.506  0.599  H57 A1AE0 129 
A1AE0 H58 H58 H 0 1 N N N N N N 73.047 -53.829 -2.767  2.746   -0.001 -0.349 H58 A1AE0 130 
A1AE0 H59 H59 H 0 1 N N N N N N 73.429 -51.576 -2.400  3.088   1.308  -2.427 H59 A1AE0 131 
A1AE0 H60 H60 H 0 1 N N N N N N 74.910 -52.004 -3.322  3.077   2.815  -1.480 H60 A1AE0 132 
A1AE0 H61 H61 H 0 1 N N N N N N 73.022 -51.377 -5.320  5.046   2.024  -0.198 H61 A1AE0 133 
A1AE0 H62 H62 H 0 1 N N N N N N 72.713 -50.163 -4.032  5.057   0.517  -1.145 H62 A1AE0 134 
A1AE0 H63 H63 H 0 1 N N N N N N 74.721 -49.098 -4.395  5.399   1.826  -3.223 H63 A1AE0 135 
A1AE0 H64 H64 H 0 1 N N N N N N 75.615 -50.647 -4.564  5.388   3.332  -2.276 H64 A1AE0 136 
A1AE0 H65 H65 H 0 1 N N N N N N 76.703 -49.403 -9.764  10.234  2.901  -3.214 H65 A1AE0 137 
A1AE0 H66 H66 H 0 1 N N N N N N 76.170 -49.148 -12.174 12.619  2.641  -2.754 H66 A1AE0 138 
A1AE0 H67 H67 H 0 1 N N N N N N 72.526 -49.780 -8.913  9.274   0.680  0.328  H67 A1AE0 139 
A1AE0 H68 H68 H 0 1 N N N N N N 70.302 -49.492 -13.084 13.331  -0.470 2.243  H68 A1AE0 140 
A1AE0 H69 H69 H 0 1 N N N N N N 69.742 -48.958 -10.412 9.774   0.130  1.861  H69 A1AE0 141 
A1AE0 H70 H70 H 0 1 N N N N N N 68.716 -51.304 -10.511 9.923   -2.349 2.376  H70 A1AE0 142 
A1AE0 H71 H71 H 0 1 N N N N N N 70.295 -52.032 -10.962 11.672  -2.365 1.792  H71 A1AE0 143 
A1AE0 H72 H72 H 0 1 N N N N N N 71.375 -51.072 -8.731  12.282  -0.661 3.569  H72 A1AE0 144 
A1AE0 H73 H73 H 0 1 N N N N N N 69.796 -50.344 -8.280  10.533  -0.645 4.154  H73 A1AE0 145 
A1AE0 H75 H75 H 0 1 N N N N N N 73.238 -55.991 -4.085  0.675   0.118  1.110  H75 A1AE0 146 
A1AE0 H76 H76 H 0 1 N N N N N N 75.866 -60.981 -6.032  -1.864  -4.632 2.293  H76 A1AE0 147 
A1AE0 H77 H77 H 0 1 N N N N N N 70.445 -48.900 -16.094 17.390  0.701  0.438  H77 A1AE0 148 
# 
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 
A1AE0 CAA CAB SING N N 1   
A1AE0 CAA CAE SING N N 2   
A1AE0 CAB CAF SING N N 3   
A1AE0 CAB CBK SING N N 4   
A1AE0 CAC CAD SING N N 5   
A1AE0 CAC CAK SING N N 6   
A1AE0 CAC CBA SING N N 7   
A1AE0 CAD CAE SING N N 8   
A1AE0 CAD OAO SING N N 9   
A1AE0 CAE CBM SING N N 10  
A1AE0 CAE OBL SING N N 11  
A1AE0 CAF CAG SING N N 12  
A1AE0 CAF NBJ DOUB N E 13  
A1AE0 CAG CAH SING N N 14  
A1AE0 CAG CBI SING N N 15  
A1AE0 CAH CAL SING N N 16  
A1AE0 CAH OBN SING N N 17  
A1AE0 CAI CAJ SING N N 18  
A1AE0 CAI OAN SING N N 19  
A1AE0 CAI OBD DOUB N N 20  
A1AE0 CAJ CAK SING N N 21  
A1AE0 CAJ CBC SING N N 22  
A1AE0 CAK OBB SING N N 23  
A1AE0 CAL CAM SING N N 24  
A1AE0 CAL CBG SING N N 25  
A1AE0 CAL OBH SING N N 26  
A1AE0 CAM CBE SING N N 27  
A1AE0 CAM OAN SING N N 28  
A1AE0 CAP CAU SING N N 29  
A1AE0 CAP OAO SING N N 30  
A1AE0 CAP OAQ SING N N 31  
A1AE0 CAR CAS SING N N 32  
A1AE0 CAR CAX SING N N 33  
A1AE0 CAR OAQ SING N N 34  
A1AE0 CAS CAT SING N N 35  
A1AE0 CAT CAU SING N N 36  
A1AE0 CAT NAV SING N N 37  
A1AE0 CAU OAW SING N N 38  
A1AE0 CAY NAV SING N N 39  
A1AE0 CAZ NAV SING N N 40  
A1AE0 CBE CBF SING N N 41  
A1AE0 CBO OBL SING N N 42  
A1AE0 CBP OBH SING N N 43  
A1AE0 CBP OBN SING N N 44  
A1AE0 CBP OBQ DOUB N N 45  
A1AE0 CBS OBR SING N N 46  
A1AE0 CBT NBV SING N N 47  
A1AE0 CBT OBB SING N N 48  
A1AE0 CBT OBU DOUB N N 49  
A1AE0 CBW CBX SING N N 50  
A1AE0 CBW NBV SING N N 51  
A1AE0 CBX CBY SING N N 52  
A1AE0 CBY CBZ SING N N 53  
A1AE0 CBZ CCA SING N N 54  
A1AE0 CCA CCB SING N N 55  
A1AE0 CCB CCT TRIP N N 56  
A1AE0 CCC CCD DOUB Y N 57  
A1AE0 CCC CCH SING Y N 58  
A1AE0 CCC CCT SING N N 59  
A1AE0 CCD CCE SING Y N 60  
A1AE0 CCE CCF DOUB Y N 61  
A1AE0 CCF CCG SING Y N 62  
A1AE0 CCF CCI SING N N 63  
A1AE0 CCG CCH DOUB Y N 64  
A1AE0 CCG NCL SING N N 65  
A1AE0 CCI CCJ SING N N 66  
A1AE0 CCI OCP DOUB N N 67  
A1AE0 CCJ CCK DOUB N N 68  
A1AE0 CCJ CCQ SING N N 69  
A1AE0 CCK NCL SING N N 70  
A1AE0 CCM CCN SING N N 71  
A1AE0 CCM CCO SING N N 72  
A1AE0 CCM NCL SING N N 73  
A1AE0 CCN CCO SING N N 74  
A1AE0 CCQ OCR DOUB N N 75  
A1AE0 CCQ OCS SING N N 76  
A1AE0 NBJ OBR SING N N 77  
A1AE0 CAA H1  SING N N 78  
A1AE0 CAA H2  SING N N 79  
A1AE0 CAB H3  SING N N 80  
A1AE0 CAC H4  SING N N 81  
A1AE0 CAD H5  SING N N 82  
A1AE0 CAG H6  SING N N 83  
A1AE0 CAH H7  SING N N 84  
A1AE0 CAJ H8  SING N N 85  
A1AE0 CAK H9  SING N N 86  
A1AE0 CAM H10 SING N N 87  
A1AE0 CAP H11 SING N N 88  
A1AE0 CAR H12 SING N N 89  
A1AE0 CAS H13 SING N N 90  
A1AE0 CAS H14 SING N N 91  
A1AE0 CAT H15 SING N N 92  
A1AE0 CAU H16 SING N N 93  
A1AE0 CAX H17 SING N N 94  
A1AE0 CAX H18 SING N N 95  
A1AE0 CAX H19 SING N N 96  
A1AE0 CAY H20 SING N N 97  
A1AE0 CAY H21 SING N N 98  
A1AE0 CAY H22 SING N N 99  
A1AE0 CAZ H23 SING N N 100 
A1AE0 CAZ H24 SING N N 101 
A1AE0 CAZ H25 SING N N 102 
A1AE0 CBA H26 SING N N 103 
A1AE0 CBA H27 SING N N 104 
A1AE0 CBA H28 SING N N 105 
A1AE0 CBC H29 SING N N 106 
A1AE0 CBC H30 SING N N 107 
A1AE0 CBC H31 SING N N 108 
A1AE0 CBE H32 SING N N 109 
A1AE0 CBE H33 SING N N 110 
A1AE0 CBF H34 SING N N 111 
A1AE0 CBF H35 SING N N 112 
A1AE0 CBF H36 SING N N 113 
A1AE0 CBG H37 SING N N 114 
A1AE0 CBG H38 SING N N 115 
A1AE0 CBG H39 SING N N 116 
A1AE0 CBI H40 SING N N 117 
A1AE0 CBI H41 SING N N 118 
A1AE0 CBI H42 SING N N 119 
A1AE0 CBK H43 SING N N 120 
A1AE0 CBK H44 SING N N 121 
A1AE0 CBK H45 SING N N 122 
A1AE0 CBM H46 SING N N 123 
A1AE0 CBM H47 SING N N 124 
A1AE0 CBM H48 SING N N 125 
A1AE0 CBO H49 SING N N 126 
A1AE0 CBO H50 SING N N 127 
A1AE0 CBO H51 SING N N 128 
A1AE0 CBS H52 SING N N 129 
A1AE0 CBS H53 SING N N 130 
A1AE0 CBS H54 SING N N 131 
A1AE0 CBW H55 SING N N 132 
A1AE0 CBW H56 SING N N 133 
A1AE0 CBX H57 SING N N 134 
A1AE0 CBX H58 SING N N 135 
A1AE0 CBY H59 SING N N 136 
A1AE0 CBY H60 SING N N 137 
A1AE0 CBZ H61 SING N N 138 
A1AE0 CBZ H62 SING N N 139 
A1AE0 CCA H63 SING N N 140 
A1AE0 CCA H64 SING N N 141 
A1AE0 CCD H65 SING N N 142 
A1AE0 CCE H66 SING N N 143 
A1AE0 CCH H67 SING N N 144 
A1AE0 CCK H68 SING N N 145 
A1AE0 CCM H69 SING N N 146 
A1AE0 CCN H70 SING N N 147 
A1AE0 CCN H71 SING N N 148 
A1AE0 CCO H72 SING N N 149 
A1AE0 CCO H73 SING N N 150 
A1AE0 NBV H75 SING N N 151 
A1AE0 OAW H76 SING N N 152 
A1AE0 OCS H77 SING N N 153 
# 
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 
A1AE0 SMILES           ACDLabs              12.01 "O=C(O)C1=CN(C2CC2)c2cc(ccc2C1=O)C#CCCCCCNC(=O)OC1C(C)C(=O)OC(CC)C2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)CC(C)(OC)C(OC2OC(C)CC(N(C)C)C2O)C1C"                                                                                                                                                                                                                                                                                      
A1AE0 InChI            InChI                1.06  "InChI=1S/C53H76N4O15/c1-13-40-53(8)46(71-51(64)72-53)31(4)41(55-66-12)29(2)27-52(7,65-11)45(70-49-43(59)39(56(9)10)25-30(3)67-49)32(5)44(33(6)48(62)68-40)69-50(63)54-24-18-16-14-15-17-19-34-20-23-36-38(26-34)57(35-21-22-35)28-37(42(36)58)47(60)61/h20,23,26,28-33,35,39-40,43-46,49,59H,13-16,18,21-22,24-25,27H2,1-12H3,(H,54,63)(H,60,61)/b55-41+/t29-,30-,31+,32+,33-,39+,40-,43-,44+,45-,46-,49+,52-,53-/m1/s1" 
A1AE0 InChIKey         InChI                1.06  TYNGZJWSKWCGOH-NPZJNIBRSA-N                                                                                                                                                                                                                                                                                                                                                                                               
A1AE0 SMILES_CANONICAL CACTVS               3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OC)[C@H](C)[C@H]6OC(=O)O[C@]16C)OC"                                                                                                                                                                                                                        
A1AE0 SMILES           CACTVS               3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C)C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]6OC(=O)O[C]16C)OC"                                                                                                                                                                                                                                              
A1AE0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)NCCCCCC#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C"                                                                                                                                                                                                               
A1AE0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1C2(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCCC#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C)OC6C(C(CC(O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C"                                                                                                                                                                                                                                                                                
# 
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 
A1AE0 "SYSTEMATIC NAME" ACDLabs              12.01 "1-cyclopropyl-7-{7-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name)"      
A1AE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-cyclopropyl-7-[7-[[(1~{R},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},12~{E},13~{S},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-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-bis(oxidanylidene)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]hept-1-ynyl]-4-oxidanylidene-quinoline-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AE0 "Create component" 2024-02-16 RCSB 
A1AE0 "Initial release"  2024-08-07 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AE0 
_pdbx_chem_comp_synonyms.name         "macrolone MCX-91" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "short name from entry title" 
# 
