data_A1LXV
# 
_chem_comp.id                                    A1LXV 
_chem_comp.name                                  A-1210477 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H55 N7 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1668553-26-1 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-06 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        850.037 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXV 
_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        8Y20 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1LXV C1  C1  C 0 1 Y N N N N N -11.469 9.095  -3.984  0.824   1.131  -3.103 C1  A1LXV 1   
A1LXV C10 C2  C 0 1 Y N N N N N -11.257 8.883  -7.332  1.370   4.497  -2.455 C10 A1LXV 2   
A1LXV C11 C3  C 0 1 Y N N N N N -13.417 8.334  -6.865  -0.570  3.800  -1.585 C11 A1LXV 3   
A1LXV C12 C4  C 0 1 N N N N N N -9.845  9.423  -7.208  2.769   4.491  -3.016 C12 A1LXV 4   
A1LXV C13 C5  C 0 1 Y N N N N N -17.045 8.738  -6.666  -3.577  1.714  -1.764 C13 A1LXV 5   
A1LXV C14 C6  C 0 1 Y N N N N N -17.456 8.327  -5.251  -4.440  1.260  -2.750 C14 A1LXV 6   
A1LXV C15 C7  C 0 1 Y N N N N N -18.704 8.571  -4.824  -5.508  0.450  -2.414 C15 A1LXV 7   
A1LXV C16 C8  C 0 1 Y N N N N N -19.715 9.247  -5.756  -5.717  0.091  -1.089 C16 A1LXV 8   
A1LXV C17 C9  C 0 1 Y N N N N N -19.349 9.606  -6.984  -4.852  0.546  -0.103 C17 A1LXV 9   
A1LXV C18 C10 C 0 1 Y N N N N N -17.923 9.335  -7.480  -3.785  1.355  -0.440 C18 A1LXV 10  
A1LXV C19 C11 C 0 1 N N N N N N -21.734 10.790 -5.657  -6.831  -0.982 0.698  C19 A1LXV 11  
A1LXV C2  C12 C 0 1 Y N N N N N -11.333 9.660  -2.694  1.268   -0.183 -3.122 C2  A1LXV 12  
A1LXV C20 C13 C 0 1 N N N N N N -23.271 10.603 -5.663  -8.123  -1.727 1.054  C20 A1LXV 13  
A1LXV C21 C14 C 0 1 N N N N N N -22.767 9.348  -3.501  -8.057  -2.770 -1.244 C21 A1LXV 14  
A1LXV C22 C15 C 0 1 N N N N N N -21.740 8.623  -4.372  -6.768  -1.984 -1.510 C22 A1LXV 15  
A1LXV C23 C16 C 0 1 N N N N N N -13.985 7.139  -9.052  -1.730  6.014  -1.393 C23 A1LXV 16  
A1LXV C24 C17 C 0 1 N N N N N N -24.930 9.937  -1.134  -10.898 -4.201 2.105  C24 A1LXV 17  
A1LXV C25 C18 C 0 1 N N N N N N -26.313 8.246  -2.364  -10.832 -5.249 -0.205 C25 A1LXV 18  
A1LXV C26 C19 C 0 1 N N N N N N -14.282 11.648 -6.698  2.091   3.398  0.647  C26 A1LXV 19  
A1LXV C27 C20 C 0 1 N N N N N N -13.657 12.723 -7.630  0.872   3.437  1.571  C27 A1LXV 20  
A1LXV C28 C21 C 0 1 N N N N N N -14.902 12.416 -9.398  -0.742  4.928  2.591  C28 A1LXV 21  
A1LXV C29 C22 C 0 1 N N N N N N -14.995 11.823 -10.814 -1.060  6.400  2.866  C29 A1LXV 22  
A1LXV C3  C23 C 0 1 Y N N N N N -12.018 10.854 -2.378  2.007   -0.685 -2.090 C3  A1LXV 23  
A1LXV C30 C24 C 0 1 N N N N N N -12.758 12.438 -11.073 1.279   6.901  2.992  C30 A1LXV 24  
A1LXV C31 C25 C 0 1 N N N N N N -12.816 12.953 -9.620  1.621   5.434  2.718  C31 A1LXV 25  
A1LXV C32 C26 C 0 1 N N N N N N -15.175 13.915 -5.063  3.686   1.272  2.217  C32 A1LXV 26  
A1LXV C33 C27 C 0 1 N N N N N N -13.838 13.612 -2.296  3.723   -1.380 0.609  C33 A1LXV 27  
A1LXV C34 C28 C 0 1 N N N N N N -12.761 14.737 -2.375  5.160   -1.397 0.084  C34 A1LXV 28  
A1LXV C35 C29 C 0 1 N N N N N N -11.331 14.175 -2.088  5.838   -2.704 0.499  C35 A1LXV 29  
A1LXV C36 C30 C 0 1 Y N N N N N -9.940  13.445 -0.193  7.927   -3.820 0.292  C36 A1LXV 30  
A1LXV C37 C31 C 0 1 Y N N N N N -9.918  13.139 0.929   9.259   -3.908 -0.158 C37 A1LXV 31  
A1LXV C38 C32 C 0 1 Y N N N N N -8.669  12.591 1.620   10.023  -5.060 0.153  C38 A1LXV 32  
A1LXV C39 C33 C 0 1 Y N N N N N -7.462  12.397 0.945   9.436   -6.093 0.904  C39 A1LXV 33  
A1LXV C4  C34 C 0 1 Y N N N N N -12.803 11.451 -3.336  2.325   0.129  -0.993 C4  A1LXV 34  
A1LXV C40 C35 C 0 1 Y N N N N N -7.529  12.836 -0.585  8.146   -5.976 1.323  C40 A1LXV 35  
A1LXV C41 C36 C 0 1 Y N N N N N -8.918  13.376 -1.027  7.392   -4.845 1.020  C41 A1LXV 36  
A1LXV C42 C37 C 0 1 Y N N N N N -10.953 13.168 1.867   9.845   -2.876 -0.909 C42 A1LXV 37  
A1LXV C43 C38 C 0 1 Y N N N N N -10.919 12.850 2.959   11.135  -2.996 -1.327 C43 A1LXV 38  
A1LXV C44 C39 C 0 1 Y N N N N N -10.127 12.491 3.513   11.886  -4.129 -1.021 C44 A1LXV 39  
A1LXV C45 C40 C 0 1 Y N N N N N -8.997  12.273 3.145   11.352  -5.148 -0.295 C45 A1LXV 40  
A1LXV C46 C41 C 0 1 N N N N N N -14.759 8.229  -6.143  -1.674  2.938  -1.030 C46 A1LXV 41  
A1LXV C5  C42 C 0 1 Y N N N N N -12.928 10.814 -4.709  1.881   1.463  -0.961 C5  A1LXV 42  
A1LXV C6  C43 C 0 1 Y N N N N N -12.245 9.647  -4.966  1.128   1.962  -2.034 C6  A1LXV 43  
A1LXV C7  C44 C 0 1 Y N N N N N -13.644 12.602 -3.486  3.055   -0.092 0.200  C7  A1LXV 44  
A1LXV C8  C45 C 0 1 Y N N N N N -14.232 12.799 -4.618  3.043   1.067  0.912  C8  A1LXV 45  
A1LXV C9  C46 C 0 1 Y N N N N N -12.314 8.967  -6.360  0.649   3.367  -2.020 C9  A1LXV 46  
A1LXV N1  N1  N 0 1 Y N N N N N -13.819 11.788 -5.321  2.330   2.020  0.211  N1  A1LXV 47  
A1LXV N2  N2  N 0 1 Y N N N N N -11.746 8.195  -8.410  0.618   5.551  -2.281 N2  A1LXV 48  
A1LXV N3  N3  N 0 1 Y N N N N N -13.097 7.855  -8.142  -0.606  5.139  -1.739 N3  A1LXV 49  
A1LXV N4  N4  N 0 1 N N N N N N -21.082 9.541  -5.262  -6.799  -0.728 -0.748 N4  A1LXV 50  
A1LXV N5  N5  N 0 1 N N N N N N -23.694 10.100 -4.338  -8.218  -2.927 0.209  N5  A1LXV 51  
A1LXV N6  N6  N 0 1 N N N N N N -25.617 9.527  -2.345  -10.139 -4.630 0.928  N6  A1LXV 52  
A1LXV N7  N7  N 0 1 N N N N N N -13.696 12.289 -8.890  0.555   4.832  1.904  N7  A1LXV 53  
A1LXV O1  O1  O 0 1 N N N N N N -26.273 10.000 -4.849  -7.997  -5.372 -0.048 O1  A1LXV 54  
A1LXV O2  O2  O 0 1 N N N N N N -25.603 11.811 -3.678  -8.061  -4.339 2.227  O2  A1LXV 55  
A1LXV O3  O3  O 0 1 N N N N N N -14.002 12.287 -11.682 0.002   6.977  3.631  O3  A1LXV 56  
A1LXV O4  O4  O 0 1 N N N N N N -16.312 13.587 -5.518  4.291   0.360  2.747  O4  A1LXV 57  
A1LXV O5  O5  O 0 1 N N N N N N -14.826 15.127 -4.992  3.604   2.471  2.828  O5  A1LXV 58  
A1LXV O6  O6  O 0 1 N N N N N N -11.182 13.943 -0.677  7.180   -2.721 0.009  O6  A1LXV 59  
A1LXV O7  O7  O 0 1 N N N N N N -15.717 8.465  -7.127  -2.523  2.506  -2.096 O7  A1LXV 60  
A1LXV S1  S1  S 0 1 N N N N N N -25.312 10.379 -3.805  -8.498  -4.416 0.877  S1  A1LXV 61  
A1LXV H1  H1  H 0 1 N N N N N N -10.934 8.183  -4.204  0.240   1.512  -3.928 H1  A1LXV 62  
A1LXV H5  H2  H 0 1 N N N N N N -9.276  9.176  -8.117  2.731   4.279  -4.084 H5  A1LXV 63  
A1LXV H6  H3  H 0 1 N N N N N N -9.880  10.515 -7.083  3.229   5.466  -2.855 H6  A1LXV 64  
A1LXV H4  H4  H 0 1 N N N N N N -9.354  8.969  -6.334  3.359   3.724  -2.514 H4  A1LXV 65  
A1LXV H7  H5  H 0 1 N N N N N N -16.745 7.843  -4.599  -4.278  1.539  -3.781 H7  A1LXV 66  
A1LXV H8  H6  H 0 1 N N N N N N -18.996 8.291  -3.823  -6.181  0.097  -3.182 H8  A1LXV 67  
A1LXV H9  H7  H 0 1 N N N N N N -20.061 10.091 -7.636  -5.013  0.267  0.928  H9  A1LXV 68  
A1LXV H10 H8  H 0 1 N N N N N N -17.630 9.624  -8.479  -3.112  1.709  0.327  H10 A1LXV 69  
A1LXV H12 H9  H 0 1 N N N N N N -21.397 11.074 -6.665  -6.799  -0.034 1.235  H12 A1LXV 70  
A1LXV H11 H10 H 0 1 N N N N N N -21.466 11.583 -4.943  -5.971  -1.590 0.980  H11 A1LXV 71  
A1LXV H2  H11 H 0 1 N N N N N N -10.709 9.181  -1.955  1.027   -0.816 -3.963 H2  A1LXV 72  
A1LXV H13 H12 H 0 1 N N N N N N -23.760 11.567 -5.866  -8.100  -2.018 2.104  H13 A1LXV 73  
A1LXV H14 H13 H 0 1 N N N N N N -23.552 9.878  -6.441  -8.981  -1.080 0.869  H14 A1LXV 74  
A1LXV H16 H14 H 0 1 N N N N N N -23.328 8.610  -2.910  -8.909  -2.224 -1.650 H16 A1LXV 75  
A1LXV H15 H15 H 0 1 N N N N N N -22.245 10.040 -2.824  -7.992  -3.750 -1.717 H15 A1LXV 76  
A1LXV H17 H16 H 0 1 N N N N N N -22.252 7.851  -4.965  -5.909  -2.578 -1.197 H17 A1LXV 77  
A1LXV H18 H17 H 0 1 N N N N N N -20.988 8.149  -3.724  -6.689  -1.763 -2.574 H18 A1LXV 78  
A1LXV H20 H18 H 0 1 N N N N N N -13.445 6.902  -9.981  -2.390  6.114  -2.255 H20 A1LXV 79  
A1LXV H19 H19 H 0 1 N N N N N N -14.323 6.206  -8.576  -2.283  5.582  -0.560 H19 A1LXV 80  
A1LXV H21 H20 H 0 1 N N N N N N -14.856 7.769  -9.285  -1.352  6.996  -1.108 H21 A1LXV 81  
A1LXV H22 H21 H 0 1 N N N N N N -25.239 9.290  -0.300  -10.952 -5.020 2.821  H22 A1LXV 82  
A1LXV H24 H22 H 0 1 N N N N N N -23.843 9.851  -1.282  -10.400 -3.347 2.566  H24 A1LXV 83  
A1LXV H23 H23 H 0 1 N N N N N N -25.187 10.981 -0.903  -11.905 -3.914 1.803  H23 A1LXV 84  
A1LXV H25 H24 H 0 1 N N N N N N -26.409 7.865  -1.337  -11.899 -5.305 0.009  H25 A1LXV 85  
A1LXV H26 H25 H 0 1 N N N N N N -27.314 8.379  -2.801  -10.672 -4.649 -1.101 H26 A1LXV 86  
A1LXV H27 H26 H 0 1 N N N N N N -25.741 7.527  -2.969  -10.441 -6.253 -0.366 H27 A1LXV 87  
A1LXV H29 H27 H 0 1 N N N N N N -15.377 11.753 -6.718  1.908   4.028  -0.223 H29 A1LXV 88  
A1LXV H28 H28 H 0 1 N N N N N N -14.002 10.650 -7.068  2.966   3.766  1.184  H28 A1LXV 89  
A1LXV H31 H29 H 0 1 N N N N N N -12.613 12.903 -7.335  0.020   2.981  1.066  H31 A1LXV 90  
A1LXV H30 H30 H 0 1 N N N N N N -14.228 13.659 -7.546  1.091   2.885  2.485  H30 A1LXV 91  
A1LXV H33 H31 H 0 1 N N N N N N -15.158 13.485 -9.443  -0.696  4.383  3.534  H33 A1LXV 92  
A1LXV H32 H32 H 0 1 N N N N N N -15.619 11.894 -8.747  -1.520  4.498  1.960  H32 A1LXV 93  
A1LXV H35 H33 H 0 1 N N N N N N -15.976 12.085 -11.237 -1.159  6.933  1.921  H35 A1LXV 94  
A1LXV H34 H34 H 0 1 N N N N N N -14.908 10.729 -10.739 -1.993  6.472  3.424  H34 A1LXV 95  
A1LXV H3  H35 H 0 1 N N N N N N -11.926 11.293 -1.395  2.346   -1.709 -2.118 H3  A1LXV 96  
A1LXV H37 H36 H 0 1 N N N N N N -12.255 11.460 -11.071 2.037   7.337  3.643  H37 A1LXV 97  
A1LXV H36 H37 H 0 1 N N N N N N -12.169 13.152 -11.667 1.248   7.450  2.051  H36 A1LXV 98  
A1LXV H38 H38 H 0 1 N N N N N N -11.821 12.841 -9.164  2.567   5.375  2.180  H38 A1LXV 99  
A1LXV H39 H39 H 0 1 N N N N N N -13.096 14.017 -9.632  1.705   4.898  3.663  H39 A1LXV 100 
A1LXV H41 H40 H 0 1 N N N N N N -14.840 14.061 -2.358  3.173   -2.223 0.191  H41 A1LXV 101 
A1LXV H40 H41 H 0 1 N N N N N N -13.736 13.075 -1.341  3.732   -1.455 1.696  H40 A1LXV 102 
A1LXV H43 H42 H 0 1 N N N N N N -12.777 15.178 -3.382  5.151   -1.322 -1.003 H43 A1LXV 103 
A1LXV H42 H43 H 0 1 N N N N N N -12.997 15.512 -1.631  5.710   -0.554 0.502  H42 A1LXV 104 
A1LXV H44 H44 H 0 1 N N N N N N -11.193 13.229 -2.632  5.847   -2.780 1.586  H44 A1LXV 105 
A1LXV H45 H45 H 0 1 N N N N N N -10.577 14.903 -2.422  5.288   -3.548 0.081  H45 A1LXV 106 
A1LXV H46 H46 H 0 1 N N N N N N -6.576  11.992 1.411   10.007  -6.977 1.148  H46 A1LXV 107 
A1LXV H47 H47 H 0 1 N N N N N N -6.685  12.765 -1.255  7.700   -6.773 1.899  H47 A1LXV 108 
A1LXV H48 H48 H 0 1 N N N N N N -9.052  13.705 -2.047  6.371   -4.778 1.365  H48 A1LXV 109 
A1LXV H49 H49 H 0 1 N N N N N N -11.903 13.538 1.512   9.275   -1.992 -1.154 H49 A1LXV 110 
A1LXV H50 H50 H 0 1 N N N N N N -11.853 12.937 3.494   11.583  -2.201 -1.905 H50 A1LXV 111 
A1LXV H51 H51 H 0 1 N N N N N N -10.333 12.284 4.553   12.908  -4.199 -1.365 H51 A1LXV 112 
A1LXV H52 H52 H 0 1 N N N N N N -8.247  11.882 3.817   11.946  -6.021 -0.065 H52 A1LXV 113 
A1LXV H53 H53 H 0 1 N N N N N N -14.829 8.984  -5.346  -1.242  2.068  -0.535 H53 A1LXV 114 
A1LXV H54 H54 H 0 1 N N N N N N -14.888 7.226  -5.710  -2.258  3.513  -0.311 H54 A1LXV 115 
A1LXV H56 H56 H 0 1 N N N N N N -15.527 15.679 -5.319  4.043   2.558  3.685  H56 A1LXV 116 
# 
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 
A1LXV O3  C30 SING N N 1   
A1LXV O3  C29 SING N N 2   
A1LXV C30 C31 SING N N 3   
A1LXV C29 C28 SING N N 4   
A1LXV C31 N7  SING N N 5   
A1LXV C28 N7  SING N N 6   
A1LXV C23 N3  SING N N 7   
A1LXV N7  C27 SING N N 8   
A1LXV N2  N3  SING Y N 9   
A1LXV N2  C10 DOUB Y N 10  
A1LXV N3  C11 SING Y N 11  
A1LXV C27 C26 SING N N 12  
A1LXV C18 C17 DOUB Y N 13  
A1LXV C18 C13 SING Y N 14  
A1LXV C10 C12 SING N N 15  
A1LXV C10 C9  SING Y N 16  
A1LXV O7  C13 SING N N 17  
A1LXV O7  C46 SING N N 18  
A1LXV C17 C16 SING Y N 19  
A1LXV C11 C9  DOUB Y N 20  
A1LXV C11 C46 SING N N 21  
A1LXV C26 N1  SING N N 22  
A1LXV C13 C14 DOUB Y N 23  
A1LXV C9  C6  SING N N 24  
A1LXV C16 N4  SING N N 25  
A1LXV C16 C15 DOUB Y N 26  
A1LXV C20 C19 SING N N 27  
A1LXV C20 N5  SING N N 28  
A1LXV C19 N4  SING N N 29  
A1LXV O4  C32 DOUB N N 30  
A1LXV N1  C5  SING Y N 31  
A1LXV N1  C8  SING Y N 32  
A1LXV N4  C22 SING N N 33  
A1LXV C14 C15 SING Y N 34  
A1LXV C32 O5  SING N N 35  
A1LXV C32 C8  SING N N 36  
A1LXV C6  C5  DOUB Y N 37  
A1LXV C6  C1  SING Y N 38  
A1LXV O1  S1  DOUB N N 39  
A1LXV C5  C4  SING Y N 40  
A1LXV C8  C7  DOUB Y N 41  
A1LXV C22 C21 SING N N 42  
A1LXV N5  S1  SING N N 43  
A1LXV N5  C21 SING N N 44  
A1LXV C1  C2  DOUB Y N 45  
A1LXV S1  O2  DOUB N N 46  
A1LXV S1  N6  SING N N 47  
A1LXV C7  C4  SING Y N 48  
A1LXV C7  C33 SING N N 49  
A1LXV C4  C3  DOUB Y N 50  
A1LXV C2  C3  SING Y N 51  
A1LXV C34 C33 SING N N 52  
A1LXV C34 C35 SING N N 53  
A1LXV C25 N6  SING N N 54  
A1LXV N6  C24 SING N N 55  
A1LXV C35 O6  SING N N 56  
A1LXV C41 C40 DOUB Y N 57  
A1LXV C41 C36 SING Y N 58  
A1LXV O6  C36 SING N N 59  
A1LXV C40 C39 SING Y N 60  
A1LXV C36 C37 DOUB Y N 61  
A1LXV C37 C38 SING Y N 62  
A1LXV C37 C42 SING Y N 63  
A1LXV C39 C38 DOUB Y N 64  
A1LXV C38 C45 SING Y N 65  
A1LXV C42 C43 DOUB Y N 66  
A1LXV C43 C44 SING Y N 67  
A1LXV C45 C44 DOUB Y N 68  
A1LXV C1  H1  SING N N 69  
A1LXV C12 H5  SING N N 70  
A1LXV C12 H6  SING N N 71  
A1LXV C12 H4  SING N N 72  
A1LXV C14 H7  SING N N 73  
A1LXV C15 H8  SING N N 74  
A1LXV C17 H9  SING N N 75  
A1LXV C18 H10 SING N N 76  
A1LXV C19 H12 SING N N 77  
A1LXV C19 H11 SING N N 78  
A1LXV C2  H2  SING N N 79  
A1LXV C20 H13 SING N N 80  
A1LXV C20 H14 SING N N 81  
A1LXV C21 H16 SING N N 82  
A1LXV C21 H15 SING N N 83  
A1LXV C22 H17 SING N N 84  
A1LXV C22 H18 SING N N 85  
A1LXV C23 H20 SING N N 86  
A1LXV C23 H19 SING N N 87  
A1LXV C23 H21 SING N N 88  
A1LXV C24 H22 SING N N 89  
A1LXV C24 H24 SING N N 90  
A1LXV C24 H23 SING N N 91  
A1LXV C25 H25 SING N N 92  
A1LXV C25 H26 SING N N 93  
A1LXV C25 H27 SING N N 94  
A1LXV C26 H29 SING N N 95  
A1LXV C26 H28 SING N N 96  
A1LXV C27 H31 SING N N 97  
A1LXV C27 H30 SING N N 98  
A1LXV C28 H33 SING N N 99  
A1LXV C28 H32 SING N N 100 
A1LXV C29 H35 SING N N 101 
A1LXV C29 H34 SING N N 102 
A1LXV C3  H3  SING N N 103 
A1LXV C30 H37 SING N N 104 
A1LXV C30 H36 SING N N 105 
A1LXV C31 H38 SING N N 106 
A1LXV C31 H39 SING N N 107 
A1LXV C33 H41 SING N N 108 
A1LXV C33 H40 SING N N 109 
A1LXV C34 H43 SING N N 110 
A1LXV C34 H42 SING N N 111 
A1LXV C35 H44 SING N N 112 
A1LXV C35 H45 SING N N 113 
A1LXV C39 H46 SING N N 114 
A1LXV C40 H47 SING N N 115 
A1LXV C41 H48 SING N N 116 
A1LXV C42 H49 SING N N 117 
A1LXV C43 H50 SING N N 118 
A1LXV C44 H51 SING N N 119 
A1LXV C45 H52 SING N N 120 
A1LXV C46 H53 SING N N 121 
A1LXV C46 H54 SING N N 122 
A1LXV O5  H56 SING N N 123 
# 
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 
A1LXV InChI            InChI                1.06  "InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)" 
A1LXV InChIKey         InChI                1.06  XMVAWGSQPHFXKU-UHFFFAOYSA-N                                                                                                                                                                                                                                                  
A1LXV SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)N1CCN(CC1)c2ccc(OCc3n(C)nc(C)c3c4cccc5c(CCCOc6cccc7ccccc67)c(n(CCN8CCOCC8)c45)C(O)=O)cc2"                                                                                                                                                                   
A1LXV SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)N1CCN(CC1)c2ccc(OCc3n(C)nc(C)c3c4cccc5c(CCCOc6cccc7ccccc67)c(n(CCN8CCOCC8)c45)C(O)=O)cc2"                                                                                                                                                                   
A1LXV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)C)COc2ccc(cc2)N3CCN(CC3)S(=O)(=O)N(C)C)c4cccc5c4n(c(c5CCCOc6cccc7c6cccc7)C(=O)O)CCN8CCOCC8"                                                                                                                                                                     
A1LXV SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)C)COc2ccc(cc2)N3CCN(CC3)S(=O)(=O)N(C)C)c4cccc5c4n(c(c5CCCOc6cccc7c6cccc7)C(=O)O)CCN8CCOCC8"                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1LXV 
_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-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethyl-pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-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 
A1LXV "Create component" 2024-02-06 PDBJ 
A1LXV "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LXV 
_pdbx_chem_comp_synonyms.name         1668553-26-1 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
