data_A1AE1
# 
_chem_comp.id                                    A1AE1 
_chem_comp.name                                  "1-cyclopropyl-7-(4-{4-[({[(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]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H81 F N6 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "macrolone MCX-128" 
_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                        1073.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AE1 
_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        8VTW 
_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 
A1AE1 CAA C1  C 0 1 N N N N N N 70.495 -59.363 -9.622  7.316   1.353  -1.095 CAA A1AE1 1   
A1AE1 CAB C2  C 0 1 N N R N N N 69.788 -59.661 -10.999 8.428   0.708  -1.954 CAB A1AE1 2   
A1AE1 CAC C3  C 0 1 N N S N N N 70.044 -58.103 -6.709  5.091   0.601  0.425  CAC A1AE1 3   
A1AE1 CAD C4  C 0 1 N N R N N N 71.187 -57.773 -7.731  4.896   1.515  -0.818 CAD A1AE1 4   
A1AE1 CAE C5  C 0 1 N N R N N N 70.734 -57.874 -9.246  6.036   1.336  -1.838 CAE A1AE1 5   
A1AE1 CAF C6  C 0 1 N N N N N N 68.396 -59.337 -10.994 8.550   -0.711 -1.523 CAF A1AE1 6   
A1AE1 CAG C7  C 0 1 N N S N N N 67.430 -59.981 -10.169 9.857   -1.367 -0.992 CAG A1AE1 7   
A1AE1 CAH C8  C 0 1 N N R N N N 66.760 -58.917 -9.240  9.524   -2.745 -0.351 CAH A1AE1 8   
A1AE1 CAI C9  C 0 1 N N N N N N 67.329 -57.068 -6.126  5.294   -2.319 0.999  CAI A1AE1 9   
A1AE1 CAJ C10 C 0 1 N N R N N N 68.348 -57.055 -5.137  4.160   -1.426 1.596  CAJ A1AE1 10  
A1AE1 CAK C11 C 0 1 N N S N N N 69.718 -56.905 -5.825  3.845   -0.263 0.614  CAK A1AE1 11  
A1AE1 CAL C12 C 0 1 N N R N N N 65.853 -59.435 -8.125  8.899   -2.579 1.032  CAL A1AE1 12  
A1AE1 CAM C13 C 0 1 N N R N N N 65.611 -58.314 -7.125  7.494   -3.249 0.947  CAM A1AE1 13  
A1AE1 CAP C14 C 0 1 N N S N N N 73.483 -58.040 -6.896  3.440   3.295  -0.093 CAP A1AE1 14  
A1AE1 CAR C15 C 0 1 N N R N N N 75.097 -56.395 -7.369  1.306   3.651  -1.129 CAR A1AE1 15  
A1AE1 CAS C16 C 0 1 N N N N N N 76.278 -57.382 -7.237  1.230   5.082  -0.591 CAS A1AE1 16  
A1AE1 CAT C17 C 0 1 N N S N N N 75.886 -58.414 -6.237  2.006   5.166  0.727  CAT A1AE1 17  
A1AE1 CAU C18 C 0 1 N N R N N N 74.606 -59.078 -6.720  3.449   4.712  0.487  CAU A1AE1 18  
A1AE1 CAX C19 C 0 1 N N N N N N 75.428 -55.328 -8.422  0.584   3.572  -2.475 CAX A1AE1 19  
A1AE1 CAY C20 C 0 1 N N N N N N 77.945 -58.909 -5.067  2.500   7.473  0.181  CAY A1AE1 20  
A1AE1 CAZ C21 C 0 1 N N N N N N 77.624 -59.843 -7.196  0.662   6.947  1.667  CAZ A1AE1 21  
A1AE1 CBA C22 C 0 1 N N N N N N 70.460 -59.218 -5.773  5.199   1.468  1.643  CBA A1AE1 22  
A1AE1 CBC C23 C 0 1 N N N N N N 68.146 -55.886 -4.171  2.942   -2.226 1.767  CBC A1AE1 23  
A1AE1 CBE C24 C 0 1 N N N N N N 64.443 -58.628 -6.154  7.408   -4.488 1.844  CBE A1AE1 24  
A1AE1 CBF C25 C 0 1 N N N N N N 64.008 -57.359 -5.398  6.059   -5.179 1.631  CBF A1AE1 25  
A1AE1 CBG C26 C 0 1 N N N N N N 66.342 -60.704 -7.413  8.873   -1.227 1.567  CBG A1AE1 26  
A1AE1 CBI C27 C 0 1 N N N N N N 66.458 -60.883 -10.973 10.698  -1.687 -2.284 CBI A1AE1 27  
A1AE1 CBK C28 C 0 1 N N N N N N 69.891 -61.156 -11.312 9.780   1.407  -1.776 CBK A1AE1 28  
A1AE1 CBM C29 C 0 1 N N N N N N 71.822 -57.305 -10.161 5.937   2.468  -2.804 CBM A1AE1 29  
A1AE1 CBO C30 C 0 1 N N N N N N 69.600 -55.679 -9.204  4.653   0.089  -3.402 CBO A1AE1 30  
A1AE1 CBP C31 C 0 1 N N N N N N 64.547 -58.771 -9.728  10.785  -3.819 1.206  CBP A1AE1 31  
A1AE1 CBS C32 C 0 1 N N N N N N 68.495 -56.597 -13.492 5.662   -2.563 -2.564 CBS A1AE1 32  
A1AE1 CBT C33 C 0 1 N N N N N N 71.349 -55.432 -5.128  1.496   0.046  0.766  CBT A1AE1 33  
A1AE1 CBW C34 C 0 1 N N N N N N 72.650 -55.029 -3.009  -0.933  0.227  0.820  CBW A1AE1 34  
A1AE1 CBY C35 C 0 1 Y N N N N N 74.006 -49.356 -7.641  -9.733  -0.204 1.382  CBY A1AE1 35  
A1AE1 CBZ C36 C 0 1 Y N N N N N 75.056 -49.223 -8.562  -10.686 -0.483 2.364  CBZ A1AE1 36  
A1AE1 CCA C37 C 0 1 Y N N N N N 74.779 -49.137 -9.906  -11.933 -0.917 2.011  CCA A1AE1 37  
A1AE1 CCB C38 C 0 1 Y N N N N N 73.481 -49.205 -10.372 -12.255 -1.081 0.662  CCB A1AE1 38  
A1AE1 CCC C39 C 0 1 Y N N N N N 72.391 -49.340 -9.504  -11.302 -0.802 -0.335 CCC A1AE1 39  
A1AE1 CCD C40 C 0 1 Y N N N N N 72.692 -49.419 -8.130  -10.040 -0.357 0.039  CCD A1AE1 40  
A1AE1 CCE C41 C 0 1 N N N N N N 73.351 -49.118 -11.751 -13.589 -1.547 0.251  CCE A1AE1 41  
A1AE1 CCF C42 C 0 1 N N N N N N 72.061 -49.155 -12.306 -13.837 -1.691 -1.194 CCF A1AE1 42  
A1AE1 CCG C43 C 0 1 N N N N N N 71.011 -49.299 -11.443 -12.823 -1.386 -2.078 CCG A1AE1 43  
A1AE1 CCI C44 C 0 1 N N N N N N 69.795 -49.535 -9.431  -10.600 -0.663 -2.674 CCI A1AE1 44  
A1AE1 CCJ C45 C 0 1 N N N N N N 69.598 -50.384 -8.205  -10.261 -1.759 -3.686 CCJ A1AE1 45  
A1AE1 CCK C46 C 0 1 N N N N N N 69.597 -48.875 -8.114  -11.059 -0.532 -4.128 CCK A1AE1 46  
A1AE1 CCN C47 C 0 1 N N N N N N 71.693 -49.088 -13.643 -15.144 -2.151 -1.685 CCN A1AE1 47  
A1AE1 CCQ C48 C 0 1 N N N N N N 72.726 -53.621 -2.345  -1.994  1.126  1.457  CCQ A1AE1 48  
A1AE1 CCR C49 C 0 1 N N N N N N 74.035 -52.942 -2.735  -3.387  0.642  1.048  CCR A1AE1 49  
A1AE1 CCS C50 C 0 1 N N N N N N 73.949 -51.413 -2.552  -4.448  1.541  1.685  CCS A1AE1 50  
A1AE1 CCT C51 C 0 1 N N N N N N 75.308 -50.513 -5.929  -8.181  1.563  1.189  CCT A1AE1 51  
A1AE1 CCU C52 C 0 1 N N N N N N 75.319 -50.865 -4.471  -6.816  2.045  1.686  CCU A1AE1 52  
A1AE1 CCW C53 C 0 1 N N N N N N 73.570 -49.411 -3.853  -6.068  -0.250 1.858  CCW A1AE1 53  
A1AE1 CCX C54 C 0 1 N N N N N N 73.429 -48.827 -5.299  -7.433  -0.733 1.361  CCX A1AE1 54  
A1AE1 FCL F1  F 0 1 N N N N N N 76.387 -49.149 -8.182  -10.374 -0.324 3.669  FCL A1AE1 55  
A1AE1 NAV N1  N 0 1 N N N N N N 76.929 -59.412 -5.984  2.002   6.552  1.212  NAV A1AE1 56  
A1AE1 NBJ N2  N 0 1 N N N N N N 67.969 -58.347 -11.786 7.520   -1.491 -1.520 NBJ A1AE1 57  
A1AE1 NBV N3  N 0 1 N N N N N N 72.215 -54.751 -4.368  0.400   0.691  1.212  NBV A1AE1 58  
A1AE1 NBX N4  N 0 1 N N N N N N 74.267 -49.491 -6.323  -8.465  0.237  1.755  NBX A1AE1 59  
A1AE1 NCH N5  N 0 1 N N N N N N 71.155 -49.398 -10.065 -11.620 -0.964 -1.667 NCH A1AE1 60  
A1AE1 NCV N6  N 0 1 N N N N N N 73.963 -50.810 -3.892  -5.784  1.076  1.292  NCV A1AE1 61  
A1AE1 OAN O1  O 0 1 N N N N N N 66.769 -58.280 -6.325  6.523   -2.198 1.432  OAN A1AE1 62  
A1AE1 OAO O2  O 0 1 N N N N N N 72.291 -58.635 -7.466  4.780   2.885  -0.372 OAO A1AE1 63  
A1AE1 OAQ O3  O 0 1 N N N N N N 73.912 -57.085 -7.802  2.676   3.280  -1.301 OAQ A1AE1 64  
A1AE1 OAW O4  O 0 1 N N N N N N 74.243 -59.995 -5.728  4.164   4.717  1.724  OAW A1AE1 65  
A1AE1 OBB O5  O 0 1 N N N N N N 70.772 -56.618 -4.800  2.721   0.472  1.127  OBB A1AE1 66  
A1AE1 OBD O6  O 0 1 N N N N N N 66.999 -56.057 -6.748  4.961   -3.012 -0.005 OBD A1AE1 67  
A1AE1 OBH O7  O 0 1 N N N N N N 64.679 -59.721 -8.774  9.736   -3.411 1.853  OBH A1AE1 68  
A1AE1 OBL O8  O 0 1 N N N N N N 69.518 -57.098 -9.436  5.815   0.080  -2.571 OBL A1AE1 69  
A1AE1 OBN O9  O 0 1 N N N N N N 65.773 -58.140 -9.959  10.770  -3.393 -0.115 OBN A1AE1 70  
A1AE1 OBQ O10 O 0 1 N N N N N N 63.472 -58.568 -10.310 11.726  -4.506 1.718  OBQ A1AE1 71  
A1AE1 OBR O11 O 0 1 N N N N N N 69.026 -57.629 -12.654 6.705   -1.592 -2.673 OBR A1AE1 72  
A1AE1 OBU O12 O 0 1 N N N N N N 71.087 -54.949 -6.217  1.379   -0.920 0.038  OBU A1AE1 73  
A1AE1 OCM O13 O 0 1 N N N N N N 74.389 -49.017 -12.395 -14.453 -1.804 1.072  OCM A1AE1 74  
A1AE1 OCO O14 O 0 1 N N N N N N 70.690 -48.455 -13.973 -16.126 -2.446 -0.811 OCO A1AE1 75  
A1AE1 OCP O15 O 0 1 N N N N N N 72.271 -49.714 -14.524 -15.337 -2.266 -2.879 OCP A1AE1 76  
A1AE1 H1  H1  H 0 1 N N N N N N 69.874 -59.807 -8.830  7.293   0.923  -0.098 H1  A1AE1 77  
A1AE1 H2  H2  H 0 1 N N N N N N 71.476 -59.860 -9.641  7.612   2.464  -0.977 H2  A1AE1 78  
A1AE1 H3  H3  H 0 1 N N N N N N 70.309 -59.095 -11.785 8.178   0.748  -2.981 H3  A1AE1 79  
A1AE1 H4  H4  H 0 1 N N N N N N 69.144 -58.404 -7.265  5.956   0.035  0.356  H4  A1AE1 80  
A1AE1 H5  H5  H 0 1 N N N N N N 71.493 -56.731 -7.554  3.898   1.227  -1.350 H5  A1AE1 81  
A1AE1 H6  H6  H 0 1 N N N N N N 67.977 -60.658 -9.496  10.374  -0.688 -0.412 H6  A1AE1 82  
A1AE1 H7  H7  H 0 1 N N N N N N 67.538 -58.266 -8.814  9.010   -3.372 -1.045 H7  A1AE1 83  
A1AE1 H8  H8  H 0 1 N N N N N N 68.340 -57.995 -4.565  4.533   -1.056 2.544  H8  A1AE1 84  
A1AE1 H9  H9  H 0 1 N N N N N N 69.651 -56.026 -6.483  3.626   -0.716 -0.403 H9  A1AE1 85  
A1AE1 H10 H10 H 0 1 N N N N N N 65.430 -57.361 -7.644  7.247   -3.488 -0.093 H10 A1AE1 86  
A1AE1 H11 H11 H 0 1 N N N N N N 73.254 -57.589 -5.919  2.993   2.610  0.628  H11 A1AE1 87  
A1AE1 H12 H12 H 0 1 N N N N N N 74.927 -55.906 -6.399  0.832   2.971  -0.421 H12 A1AE1 88  
A1AE1 H13 H13 H 0 1 N N N N N N 76.481 -57.857 -8.208  1.668   5.767  -1.316 H13 A1AE1 89  
A1AE1 H14 H14 H 0 1 N N N N N N 77.177 -56.849 -6.894  0.188   5.351  -0.418 H14 A1AE1 90  
A1AE1 H15 H15 H 0 1 N N N N N N 75.660 -57.902 -5.290  1.537   4.519  1.468  H15 A1AE1 91  
A1AE1 H16 H16 H 0 1 N N N N N N 74.791 -59.580 -7.681  3.932   5.390  -0.217 H16 A1AE1 92  
A1AE1 H17 H17 H 0 1 N N N N N N 76.333 -54.781 -8.119  1.059   4.252  -3.183 H17 A1AE1 93  
A1AE1 H18 H18 H 0 1 N N N N N N 75.602 -55.813 -9.394  0.638   2.553  -2.858 H18 A1AE1 94  
A1AE1 H19 H19 H 0 1 N N N N N N 74.586 -54.625 -8.509  -0.461  3.856  -2.344 H19 A1AE1 95  
A1AE1 H20 H20 H 0 1 N N N N N N 77.465 -58.572 -4.136  1.862   7.409  -0.701 H20 A1AE1 96  
A1AE1 H21 H21 H 0 1 N N N N N N 78.663 -59.711 -4.840  2.486   8.492  0.567  H21 A1AE1 97  
A1AE1 H22 H22 H 0 1 N N N N N N 78.474 -58.065 -5.533  3.520   7.200  -0.088 H22 A1AE1 98  
A1AE1 H23 H23 H 0 1 N N N N N N 78.390 -60.588 -6.935  0.347   6.291  2.479  H23 A1AE1 99  
A1AE1 H24 H24 H 0 1 N N N N N N 76.901 -60.290 -7.894  0.687   7.977  2.021  H24 A1AE1 100 
A1AE1 H25 H25 H 0 1 N N N N N N 78.104 -58.975 -7.671  -0.042  6.864  0.839  H25 A1AE1 101 
A1AE1 H26 H26 H 0 1 N N N N N N 69.643 -59.430 -5.068  5.292   0.840  2.529  H26 A1AE1 102 
A1AE1 H27 H27 H 0 1 N N N N N N 70.684 -60.123 -6.357  6.077   2.107  1.557  H27 A1AE1 103 
A1AE1 H28 H28 H 0 1 N N N N N N 71.356 -58.912 -5.214  4.306   2.087  1.729  H28 A1AE1 104 
A1AE1 H29 H29 H 0 1 N N N N N N 68.944 -55.893 -3.414  3.144   -3.055 2.445  H29 A1AE1 105 
A1AE1 H30 H30 H 0 1 N N N N N N 68.179 -54.939 -4.730  2.152   -1.600 2.184  H30 A1AE1 106 
A1AE1 H31 H31 H 0 1 N N N N N N 67.169 -55.985 -3.675  2.624   -2.616 0.800  H31 A1AE1 107 
A1AE1 H32 H32 H 0 1 N N N N N N 63.590 -59.016 -6.729  8.213   -5.178 1.590  H32 A1AE1 108 
A1AE1 H33 H33 H 0 1 N N N N N N 64.771 -59.386 -5.428  7.502   -4.188 2.888  H33 A1AE1 109 
A1AE1 H34 H34 H 0 1 N N N N N N 63.180 -57.603 -4.716  5.254   -4.489 1.886  H34 A1AE1 110 
A1AE1 H35 H35 H 0 1 N N N N N N 64.857 -56.968 -4.818  5.965   -5.478 0.588  H35 A1AE1 111 
A1AE1 H36 H36 H 0 1 N N N N N N 63.676 -56.598 -6.120  5.998   -6.060 2.270  H36 A1AE1 112 
A1AE1 H37 H37 H 0 1 N N N N N N 65.620 -60.989 -6.633  8.301   -0.582 0.900  H37 A1AE1 113 
A1AE1 H38 H38 H 0 1 N N N N N N 66.435 -61.521 -8.143  8.407   -1.235 2.553  H38 A1AE1 114 
A1AE1 H39 H39 H 0 1 N N N N N N 67.322 -60.511 -6.952  9.892   -0.849 1.651  H39 A1AE1 115 
A1AE1 H40 H40 H 0 1 N N N N N N 65.738 -61.351 -10.286 10.900  -0.762 -2.825 H40 A1AE1 116 
A1AE1 H41 H41 H 0 1 N N N N N N 65.916 -60.272 -11.710 11.640  -2.155 -1.998 H41 A1AE1 117 
A1AE1 H42 H42 H 0 1 N N N N N N 67.030 -61.665 -11.494 10.135  -2.366 -2.925 H42 A1AE1 118 
A1AE1 H43 H43 H 0 1 N N N N N N 70.949 -61.456 -11.327 10.532  0.904  -2.385 H43 A1AE1 119 
A1AE1 H44 H44 H 0 1 N N N N N N 69.358 -61.730 -10.539 9.695   2.447  -2.091 H44 A1AE1 120 
A1AE1 H45 H45 H 0 1 N N N N N N 69.439 -61.357 -12.295 10.075  1.367  -0.728 H45 A1AE1 121 
A1AE1 H46 H46 H 0 1 N N N N N N 72.002 -56.250 -9.906  6.751   2.402  -3.526 H46 A1AE1 122 
A1AE1 H47 H47 H 0 1 N N N N N N 72.751 -57.878 -10.026 4.982   2.416  -3.327 H47 A1AE1 123 
A1AE1 H48 H48 H 0 1 N N N N N N 71.495 -57.378 -11.209 6.005   3.413  -2.265 H48 A1AE1 124 
A1AE1 H49 H49 H 0 1 N N N N N N 68.616 -55.220 -9.383  3.768   0.259  -2.788 H49 A1AE1 125 
A1AE1 H50 H50 H 0 1 N N N N N N 69.907 -55.495 -8.164  4.741   0.886  -4.141 H50 A1AE1 126 
A1AE1 H51 H51 H 0 1 N N N N N N 70.340 -55.238 -9.888  4.563   -0.870 -3.911 H51 A1AE1 127 
A1AE1 H52 H52 H 0 1 N N N N N N 69.310 -56.140 -14.073 6.089   -3.524 -2.280 H52 A1AE1 128 
A1AE1 H53 H53 H 0 1 N N N N N N 67.752 -57.029 -14.179 4.946   -2.244 -1.806 H53 A1AE1 129 
A1AE1 H54 H54 H 0 1 N N N N N N 68.014 -55.829 -12.868 5.155   -2.660 -3.524 H54 A1AE1 130 
A1AE1 H55 H55 H 0 1 N N N N N N 71.922 -55.669 -2.488  -1.075  -0.799 1.158  H55 A1AE1 131 
A1AE1 H56 H56 H 0 1 N N N N N N 73.636 -55.517 -3.006  -1.027  0.268  -0.266 H56 A1AE1 132 
A1AE1 H57 H57 H 0 1 N N N N N N 75.590 -49.014 -10.609 -12.667 -1.133 2.773  H57 A1AE1 133 
A1AE1 H58 H58 H 0 1 N N N N N N 71.881 -49.532 -7.426  -9.297  -0.138 -0.714 H58 A1AE1 134 
A1AE1 H59 H59 H 0 1 N N N N N N 70.014 -49.338 -11.856 -13.005 -1.492 -3.138 H59 A1AE1 135 
A1AE1 H60 H60 H 0 1 N N N N N N 68.941 -49.494 -10.124 -9.788  -0.016 -2.342 H60 A1AE1 136 
A1AE1 H61 H61 H 0 1 N N N N N N 68.663 -50.947 -8.067  -9.226  -1.833 -4.020 H61 A1AE1 137 
A1AE1 H62 H62 H 0 1 N N N N N N 70.438 -50.962 -7.792  -10.796 -2.705 -3.602 H62 A1AE1 138 
A1AE1 H63 H63 H 0 1 N N N N N N 70.435 -48.353 -7.629  -12.121 -0.669 -4.334 H63 A1AE1 139 
A1AE1 H64 H64 H 0 1 N N N N N N 68.660 -48.338 -7.904  -10.550 0.202  -4.752 H64 A1AE1 140 
A1AE1 H65 H65 H 0 1 N N N N N N 71.879 -53.008 -2.688  -1.900  1.085  2.543  H65 A1AE1 141 
A1AE1 H66 H66 H 0 1 N N N N N N 72.681 -53.729 -1.251  -1.852  2.152  1.119  H66 A1AE1 142 
A1AE1 H67 H67 H 0 1 N N N N N N 74.254 -53.165 -3.790  -3.481  0.682  -0.038 H67 A1AE1 143 
A1AE1 H68 H68 H 0 1 N N N N N N 74.845 -53.334 -2.102  -3.529  -0.385 1.386  H68 A1AE1 144 
A1AE1 H69 H69 H 0 1 N N N N N N 74.810 -51.055 -1.969  -4.354  1.500  2.771  H69 A1AE1 145 
A1AE1 H70 H70 H 0 1 N N N N N N 73.018 -51.148 -2.030  -4.306  2.567  1.347  H70 A1AE1 146 
A1AE1 H71 H71 H 0 1 N N N N N N 75.120 -51.433 -6.502  -8.952  2.266  1.505  H71 A1AE1 147 
A1AE1 H72 H72 H 0 1 N N N N N N 76.298 -50.113 -6.193  -8.171  1.500  0.101  H72 A1AE1 148 
A1AE1 H73 H73 H 0 1 N N N N N N 75.718 -51.883 -4.352  -6.591  3.016  1.244  H73 A1AE1 149 
A1AE1 H74 H74 H 0 1 N N N N N N 75.965 -50.153 -3.936  -6.835  2.135  2.772  H74 A1AE1 150 
A1AE1 H75 H75 H 0 1 N N N N N N 74.334 -48.838 -3.307  -6.079  -0.187 2.946  H75 A1AE1 151 
A1AE1 H76 H76 H 0 1 N N N N N N 72.604 -49.323 -3.334  -5.298  -0.954 1.542  H76 A1AE1 152 
A1AE1 H77 H77 H 0 1 N N N N N N 73.707 -47.763 -5.267  -7.414  -0.822 0.275  H77 A1AE1 153 
A1AE1 H78 H78 H 0 1 N N N N N N 72.377 -48.922 -5.605  -7.659  -1.703 1.802  H78 A1AE1 154 
A1AE1 H80 H80 H 0 1 N N N N N N 72.618 -53.940 -4.793  0.493   1.462  1.793  H80 A1AE1 155 
A1AE1 H82 H82 H 0 1 N N N N N N 74.936 -60.636 -5.619  5.085   4.434  1.647  H82 A1AE1 156 
A1AE1 H83 H83 H 0 1 N N N N N N 70.534 -48.571 -14.903 -16.968 -2.745 -1.181 H83 A1AE1 157 
# 
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 
A1AE1 OCP CCN DOUB N N 1   
A1AE1 OCO CCN SING N N 2   
A1AE1 CCN CCF SING N N 3   
A1AE1 CBS OBR SING N N 4   
A1AE1 OBR NBJ SING N N 5   
A1AE1 OCM CCE DOUB N N 6   
A1AE1 CCF CCE SING N N 7   
A1AE1 CCF CCG DOUB N N 8   
A1AE1 NBJ CAF DOUB N E 9   
A1AE1 CCE CCB SING N N 10  
A1AE1 CCG NCH SING N N 11  
A1AE1 CBK CAB SING N N 12  
A1AE1 CAB CAF SING N N 13  
A1AE1 CAB CAA SING N N 14  
A1AE1 CAF CAG SING N N 15  
A1AE1 CBI CAG SING N N 16  
A1AE1 CCB CCA DOUB Y N 17  
A1AE1 CCB CCC SING Y N 18  
A1AE1 OBQ CBP DOUB N N 19  
A1AE1 CAG CAH SING N N 20  
A1AE1 CBM CAE SING N N 21  
A1AE1 NCH CCC SING N N 22  
A1AE1 NCH CCI SING N N 23  
A1AE1 OBN CBP SING N N 24  
A1AE1 OBN CAH SING N N 25  
A1AE1 CCA CBZ SING Y N 26  
A1AE1 CBP OBH SING N N 27  
A1AE1 CAA CAE SING N N 28  
A1AE1 CCC CCD DOUB Y N 29  
A1AE1 OBL CAE SING N N 30  
A1AE1 OBL CBO SING N N 31  
A1AE1 CCI CCJ SING N N 32  
A1AE1 CCI CCK SING N N 33  
A1AE1 CAE CAD SING N N 34  
A1AE1 CAH CAL SING N N 35  
A1AE1 OBH CAL SING N N 36  
A1AE1 CBZ FCL SING N N 37  
A1AE1 CBZ CBY DOUB Y N 38  
A1AE1 CAX CAR SING N N 39  
A1AE1 CCJ CCK SING N N 40  
A1AE1 CCD CBY SING Y N 41  
A1AE1 CAL CBG SING N N 42  
A1AE1 CAL CAM SING N N 43  
A1AE1 OAQ CAR SING N N 44  
A1AE1 OAQ CAP SING N N 45  
A1AE1 CAD OAO SING N N 46  
A1AE1 CAD CAC SING N N 47  
A1AE1 CBY NBX SING N N 48  
A1AE1 OAO CAP SING N N 49  
A1AE1 CAR CAS SING N N 50  
A1AE1 CAS CAT SING N N 51  
A1AE1 CAZ NAV SING N N 52  
A1AE1 CAM OAN SING N N 53  
A1AE1 CAM CBE SING N N 54  
A1AE1 CAP CAU SING N N 55  
A1AE1 OBD CAI DOUB N N 56  
A1AE1 CAU CAT SING N N 57  
A1AE1 CAU OAW SING N N 58  
A1AE1 CAC CAK SING N N 59  
A1AE1 CAC CBA SING N N 60  
A1AE1 OAN CAI SING N N 61  
A1AE1 NBX CCT SING N N 62  
A1AE1 NBX CCX SING N N 63  
A1AE1 CAT NAV SING N N 64  
A1AE1 OBU CBT DOUB N N 65  
A1AE1 CBE CBF SING N N 66  
A1AE1 CAI CAJ SING N N 67  
A1AE1 NAV CAY SING N N 68  
A1AE1 CCT CCU SING N N 69  
A1AE1 CAK CAJ SING N N 70  
A1AE1 CAK OBB SING N N 71  
A1AE1 CCX CCW SING N N 72  
A1AE1 CAJ CBC SING N N 73  
A1AE1 CBT OBB SING N N 74  
A1AE1 CBT NBV SING N N 75  
A1AE1 CCU NCV SING N N 76  
A1AE1 NBV CBW SING N N 77  
A1AE1 NCV CCW SING N N 78  
A1AE1 NCV CCS SING N N 79  
A1AE1 CBW CCQ SING N N 80  
A1AE1 CCR CCS SING N N 81  
A1AE1 CCR CCQ SING N N 82  
A1AE1 CAA H1  SING N N 83  
A1AE1 CAA H2  SING N N 84  
A1AE1 CAB H3  SING N N 85  
A1AE1 CAC H4  SING N N 86  
A1AE1 CAD H5  SING N N 87  
A1AE1 CAG H6  SING N N 88  
A1AE1 CAH H7  SING N N 89  
A1AE1 CAJ H8  SING N N 90  
A1AE1 CAK H9  SING N N 91  
A1AE1 CAM H10 SING N N 92  
A1AE1 CAP H11 SING N N 93  
A1AE1 CAR H12 SING N N 94  
A1AE1 CAS H13 SING N N 95  
A1AE1 CAS H14 SING N N 96  
A1AE1 CAT H15 SING N N 97  
A1AE1 CAU H16 SING N N 98  
A1AE1 CAX H17 SING N N 99  
A1AE1 CAX H18 SING N N 100 
A1AE1 CAX H19 SING N N 101 
A1AE1 CAY H20 SING N N 102 
A1AE1 CAY H21 SING N N 103 
A1AE1 CAY H22 SING N N 104 
A1AE1 CAZ H23 SING N N 105 
A1AE1 CAZ H24 SING N N 106 
A1AE1 CAZ H25 SING N N 107 
A1AE1 CBA H26 SING N N 108 
A1AE1 CBA H27 SING N N 109 
A1AE1 CBA H28 SING N N 110 
A1AE1 CBC H29 SING N N 111 
A1AE1 CBC H30 SING N N 112 
A1AE1 CBC H31 SING N N 113 
A1AE1 CBE H32 SING N N 114 
A1AE1 CBE H33 SING N N 115 
A1AE1 CBF H34 SING N N 116 
A1AE1 CBF H35 SING N N 117 
A1AE1 CBF H36 SING N N 118 
A1AE1 CBG H37 SING N N 119 
A1AE1 CBG H38 SING N N 120 
A1AE1 CBG H39 SING N N 121 
A1AE1 CBI H40 SING N N 122 
A1AE1 CBI H41 SING N N 123 
A1AE1 CBI H42 SING N N 124 
A1AE1 CBK H43 SING N N 125 
A1AE1 CBK H44 SING N N 126 
A1AE1 CBK H45 SING N N 127 
A1AE1 CBM H46 SING N N 128 
A1AE1 CBM H47 SING N N 129 
A1AE1 CBM H48 SING N N 130 
A1AE1 CBO H49 SING N N 131 
A1AE1 CBO H50 SING N N 132 
A1AE1 CBO H51 SING N N 133 
A1AE1 CBS H52 SING N N 134 
A1AE1 CBS H53 SING N N 135 
A1AE1 CBS H54 SING N N 136 
A1AE1 CBW H55 SING N N 137 
A1AE1 CBW H56 SING N N 138 
A1AE1 CCA H57 SING N N 139 
A1AE1 CCD H58 SING N N 140 
A1AE1 CCG H59 SING N N 141 
A1AE1 CCI H60 SING N N 142 
A1AE1 CCJ H61 SING N N 143 
A1AE1 CCJ H62 SING N N 144 
A1AE1 CCK H63 SING N N 145 
A1AE1 CCK H64 SING N N 146 
A1AE1 CCQ H65 SING N N 147 
A1AE1 CCQ H66 SING N N 148 
A1AE1 CCR H67 SING N N 149 
A1AE1 CCR H68 SING N N 150 
A1AE1 CCS H69 SING N N 151 
A1AE1 CCS H70 SING N N 152 
A1AE1 CCT H71 SING N N 153 
A1AE1 CCT H72 SING N N 154 
A1AE1 CCU H73 SING N N 155 
A1AE1 CCU H74 SING N N 156 
A1AE1 CCW H75 SING N N 157 
A1AE1 CCW H76 SING N N 158 
A1AE1 CCX H77 SING N N 159 
A1AE1 CCX H78 SING N N 160 
A1AE1 NBV H80 SING N N 161 
A1AE1 OAW H82 SING N N 162 
A1AE1 OCO H83 SING N N 163 
# 
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 
A1AE1 SMILES           ACDLabs              12.01 "O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN(CC1)CCCCNC(=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"                                                                                                                                                                                                                                                                        
A1AE1 InChI            InChI                1.06  "InChI=1S/C54H81FN6O15/c1-13-41-54(8)47(75-52(68)76-54)31(4)42(57-70-12)29(2)27-53(7,69-11)46(74-50-44(63)40(58(9)10)24-30(3)71-50)32(5)45(33(6)49(66)72-41)73-51(67)56-18-14-15-19-59-20-22-60(23-21-59)39-26-38-35(25-37(39)55)43(62)36(48(64)65)28-61(38)34-16-17-34/h25-26,28-34,40-41,44-47,50,63H,13-24,27H2,1-12H3,(H,56,67)(H,64,65)/b57-42+/t29-,30-,31+,32+,33-,40+,41-,44-,45+,46-,47-,50+,53-,54-/m1/s1" 
A1AE1 InChIKey         InChI                1.06  RVEYYYFSPNYNOZ-PXZPORDJSA-N                                                                                                                                                                                                                                                                                                                                                                                          
A1AE1 SMILES_CANONICAL CACTVS               3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC"                                                                                                                                                                                                            
A1AE1 SMILES           CACTVS               3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)[CH](C)[CH](O[CH]6O[CH](C)C[CH]([CH]6O)N(C)C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]7OC(=O)O[C]17C)OC"                                                                                                                                                                                                                                  
A1AE1 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)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O[C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C"                                                                                                                                                                                                   
A1AE1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1C2(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)OC7C(C(CC(O7)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 
A1AE1 "SYSTEMATIC NAME" ACDLabs              12.01 "1-cyclopropyl-7-(4-{4-[({[(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]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name)"            
A1AE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-cyclopropyl-7-[4-[4-[[(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]butyl]piperazin-1-yl]-6-fluoranyl-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 
A1AE1 "Create component" 2024-02-16 RCSB 
A1AE1 "Initial release"  2024-08-07 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AE1 
_pdbx_chem_comp_synonyms.name         "macrolone MCX-128" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "short name from entry title" 
# 
