data_YLF
# 
_chem_comp.id                                    YLF 
_chem_comp.name                                  "N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H59 Cl F N7 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-09 
_chem_comp.pdbx_modified_date                    2023-05-12 
_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                        924.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YLF 
_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        8G3X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
YLF C1   C1  C  0 1 N N N -24.874 58.586 7.447  -9.759  3.656  1.223  C1   YLF 1   
YLF C3   C2  C  0 1 Y N N -23.057 58.311 5.916  -7.439  4.068  0.907  C3   YLF 2   
YLF C6   C3  C  0 1 N N N -23.464 58.588 2.355  -5.862  7.169  1.882  C6   YLF 3   
YLF C7   C4  C  0 1 Y N N -21.741 58.151 4.099  -5.370  4.953  0.842  C7   YLF 4   
YLF C8   C5  C  0 1 Y N N -21.733 58.067 5.479  -6.098  3.823  0.520  C8   YLF 5   
YLF C15  C6  C  0 1 N N N -15.895 56.072 6.086  -1.648  2.087  -1.932 C15  YLF 6   
YLF C17  C7  C  0 1 Y N N -15.064 55.556 4.970  -0.169  2.156  -2.029 C17  YLF 7   
YLF C18  C8  C  0 1 Y N N -15.556 54.653 3.991  0.430   3.072  -2.922 C18  YLF 8   
YLF C19  C9  C  0 1 Y N N -14.756 54.239 2.965  1.764   2.995  -3.172 C19  YLF 9   
YLF C23  C10 C  0 1 N N S -10.426 55.202 1.767  5.104   1.291  -1.042 C23  YLF 10  
YLF C24  C11 C  0 1 N N N -9.150  54.935 2.594  5.046   -0.113 -1.623 C24  YLF 11  
YLF C27  C12 C  0 1 Y N N -8.793  55.478 -0.175 7.446   0.675  -0.269 C27  YLF 12  
YLF C31  C13 C  0 1 Y N N -10.868 55.619 -2.004 7.830   3.261  0.636  C31  YLF 13  
YLF C32  C14 C  0 1 Y N N -11.139 55.454 -0.657 6.638   2.899  0.043  C32  YLF 14  
YLF C33  C15 C  0 1 Y N N -10.097 55.377 0.298  6.438   1.602  -0.417 C33  YLF 15  
YLF C34  C16 C  0 1 N N N -11.148 56.448 2.268  3.946   1.538  -0.084 C34  YLF 16  
YLF C36  C17 C  0 1 N N N -11.138 57.316 4.632  2.017   0.601  0.888  C36  YLF 17  
YLF C37  C18 C  0 1 N N S -11.843 58.673 4.662  2.191   -0.698 1.644  C37  YLF 18  
YLF C39  C19 C  0 1 N N N -11.640 59.525 3.400  3.606   -0.810 2.254  C39  YLF 19  
YLF C40  C20 C  0 1 N N N -11.466 60.956 3.907  3.919   -2.314 2.124  C40  YLF 20  
YLF O41  O1  O  0 1 N N N -11.103 60.876 5.286  3.161   -2.800 1.014  O41  YLF 21  
YLF O2   O2  O  0 1 N N N -23.485 58.321 7.204  -8.482  3.208  0.765  O2   YLF 22  
YLF N4   N1  N  0 1 Y N N -23.788 58.519 4.854  -7.495  5.266  1.429  N4   YLF 23  
YLF N5   N2  N  0 1 Y N N -22.989 58.423 3.720  -6.217  5.834  1.395  N5   YLF 24  
YLF C9   C21 C  0 1 N N N -20.581 57.793 6.351  -5.578  2.596  -0.105 C9   YLF 25  
YLF O10  O3  O  0 1 N N N -20.643 58.037 7.539  -6.327  1.667  -0.337 O10  YLF 26  
YLF N11  N3  N  0 1 N N N -19.472 57.250 5.829  -4.271  2.503  -0.421 N11  YLF 27  
YLF S12  S1  S  0 1 N N S -18.130 56.939 6.738  -3.662  1.084  -1.004 S12  YLF 28  
YLF O13  O4  O  0 1 N N N -18.402 55.987 7.753  -4.167  0.868  -2.307 O13  YLF 29  
YLF N14  N4  N  0 1 N N N -17.137 56.357 5.813  -2.157  1.196  -1.084 N14  YLF 30  
YLF O16  O5  O  0 1 N N N -15.393 56.271 7.190  -2.357  2.811  -2.622 O16  YLF 31  
YLF C20  C22 C  0 1 Y N N -13.435 54.711 2.846  2.560   2.090  -2.456 C20  YLF 32  
YLF O21  O6  O  0 1 N N N -12.713 54.259 1.790  3.799   1.891  -2.939 O21  YLF 33  
YLF C22  C23 C  0 1 N N N -11.319 53.936 1.943  4.936   2.298  -2.205 C22  YLF 34  
YLF C25  C24 C  0 1 N N N -7.982  55.820 2.157  5.791   -1.103 -0.726 C25  YLF 35  
YLF C26  C25 C  0 1 N N N -7.585  55.403 0.749  7.280   -0.751 -0.729 C26  YLF 36  
YLF C28  C26 C  0 1 Y N N -8.523  55.633 -1.524 8.642   1.036  0.335  C28  YLF 37  
YLF C29  C27 C  0 1 Y N N -9.561  55.711 -2.452 8.838   2.324  0.789  C29  YLF 38  
YLF CL30 CL1 CL 0 0 N N N -9.220  55.938 -4.122 10.335  2.764  1.549  CL30 YLF 39  
YLF N35  N5  N  0 1 N N N -11.546 56.141 3.711  2.779   0.667  -0.389 N35  YLF 40  
YLF C42  C28 C  0 1 N N R -11.242 59.550 5.812  2.041   -1.940 0.748  C42  YLF 41  
YLF C44  C29 C  0 1 N N R -12.013 59.656 7.150  0.767   -2.725 1.011  C44  YLF 42  
YLF C45  C30 C  0 1 N N N -12.004 58.347 7.971  0.431   -3.515 -0.260 C45  YLF 43  
YLF N46  N6  N  0 1 N N N -10.702 57.654 8.098  -0.747  -4.358 -0.015 N46  YLF 44  
YLF C47  C31 C  0 1 N N N -10.938 56.249 8.503  -0.385  -5.560 0.751  C47  YLF 45  
YLF C48  C32 C  0 1 N N N -9.634  55.447 8.615  -1.650  -6.365 1.054  C48  YLF 46  
YLF N49  N7  N  0 1 N N N -8.630  56.151 9.437  -2.313  -6.730 -0.206 N49  YLF 47  
YLF C50  C33 C  0 1 N N N -7.371  55.378 9.459  -3.500  -7.559 0.052  C50  YLF 48  
YLF C51  C34 C  0 1 N N N -6.283  56.137 10.235 -4.137  -7.961 -1.280 C51  YLF 49  
YLF O52  O7  O  0 1 N N N -6.134  57.454 9.684  -4.455  -6.781 -2.024 O52  YLF 50  
YLF C53  C35 C  0 1 N N N -7.331  58.241 9.734  -3.322  -5.953 -2.298 C53  YLF 51  
YLF C54  C36 C  0 1 N N S -8.414  57.514 8.922  -2.670  -5.531 -0.978 C54  YLF 52  
YLF C56  C37 C  0 1 N N N -9.723  58.297 9.006  -1.405  -4.722 -1.277 C56  YLF 53  
YLF O57  O8  O  0 1 N N N -11.321 60.652 7.935  1.019   -3.660 2.063  O57  YLF 54  
YLF C58  C38 C  0 1 N N N -11.970 61.410 8.976  1.312   -3.053 3.323  C58  YLF 55  
YLF C59  C39 C  0 1 N N N -13.413 60.207 6.867  -0.419  -1.890 1.390  C59  YLF 56  
YLF F60  F1  F  0 1 N N N -13.461 61.378 6.210  -0.284  -0.569 1.638  F60  YLF 57  
YLF C61  C40 C  0 1 N N N -14.565 59.668 7.225  -1.608  -2.444 1.493  C61  YLF 58  
YLF C62  C41 C  0 1 N N N -15.875 60.348 6.884  -2.828  -1.654 1.874  C62  YLF 59  
YLF C63  C42 C  0 1 N N S -16.861 59.366 6.268  -2.858  -0.286 1.208  C63  YLF 60  
YLF C65  C43 C  0 1 N N N -17.926 60.106 5.464  -3.061  0.789  2.280  C65  YLF 61  
YLF C66  C44 C  0 1 N N N -17.518 58.527 7.365  -4.023  -0.224 0.204  C66  YLF 62  
YLF C67  C45 C  0 1 Y N N -12.922 55.697 3.823  2.004   1.345  -1.334 C67  YLF 63  
YLF C68  C46 C  0 1 Y N N -13.764 56.050 4.874  0.610   1.332  -1.228 C68  YLF 64  
YLF H1   H1  H  0 1 N N N -25.069 58.561 8.529  -9.705  3.878  2.289  H1   YLF 65  
YLF H2   H2  H  0 1 N N N -25.132 59.579 7.051  -10.045 4.556  0.679  H2   YLF 66  
YLF H3   H3  H  0 1 N N N -25.486 57.821 6.947  -10.500 2.876  1.052  H3   YLF 67  
YLF H4   H4  H  0 1 N N N -24.544 58.798 2.365  -5.973  7.893  1.074  H4   YLF 68  
YLF H5   H5  H  0 1 N N N -22.932 59.426 1.880  -6.521  7.442  2.707  H5   YLF 69  
YLF H6   H6  H  0 1 N N N -23.276 57.665 1.787  -4.828  7.167  2.228  H6   YLF 70  
YLF H7   H7  H  0 1 N N N -20.890 58.020 3.447  -4.312  5.098  0.679  H7   YLF 71  
YLF H8   H8  H  0 1 N N N -16.571 54.291 4.058  -0.170  3.822  -3.413 H8   YLF 72  
YLF H9   H9  H  0 1 N N N -15.141 53.541 2.236  2.224   3.641  -3.905 H9   YLF 73  
YLF H10  H10 H  0 1 N N N -9.367  55.133 3.654  4.006   -0.431 -1.715 H10  YLF 74  
YLF H11  H11 H  0 1 N N N -8.861  53.881 2.470  5.499   -0.117 -2.617 H11  YLF 75  
YLF H12  H12 H  0 1 N N N -11.682 55.676 -2.711 7.976   4.272  0.987  H12  YLF 76  
YLF H13  H13 H  0 1 N N N -12.165 55.383 -0.328 5.851   3.632  -0.064 H13  YLF 77  
YLF H14  H14 H  0 1 N N N -10.479 57.320 2.232  4.265   1.360  0.934  H14  YLF 78  
YLF H15  H15 H  0 1 N N N -12.041 56.646 1.657  3.613   2.570  -0.186 H15  YLF 79  
YLF H16  H16 H  0 1 N N N -11.203 56.925 5.658  0.979   0.815  0.752  H16  YLF 80  
YLF H17  H17 H  0 1 N N N -10.087 57.533 4.388  2.429   1.400  1.529  H17  YLF 81  
YLF H18  H18 H  0 1 N N N -12.919 58.528 4.841  1.469   -0.754 2.473  H18  YLF 82  
YLF H19  H19 H  0 1 N N N -12.518 59.453 2.741  4.322   -0.222 1.684  H19  YLF 83  
YLF H20  H20 H  0 1 N N N -10.743 59.198 2.854  3.601   -0.505 3.299  H20  YLF 84  
YLF H21  H21 H  0 1 N N N -10.673 61.463 3.338  4.980   -2.458 1.940  H21  YLF 85  
YLF H22  H22 H  0 1 N N N -12.409 61.512 3.797  3.622   -2.832 3.033  H22  YLF 86  
YLF H23  H23 H  0 1 N N N -19.457 57.026 4.855  -3.688  3.269  -0.306 H23  YLF 87  
YLF H26  H26 H  0 1 N N N -11.038 53.190 1.185  4.782   3.298  -1.803 H26  YLF 88  
YLF H27  H27 H  0 1 N N N -11.155 53.518 2.947  5.821   2.279  -2.837 H27  YLF 89  
YLF H28  H28 H  0 1 N N N -7.132  55.683 2.842  5.408   -1.034 0.292  H28  YLF 90  
YLF H29  H29 H  0 1 N N N -8.290  56.876 2.162  5.655   -2.118 -1.100 H29  YLF 91  
YLF H30  H30 H  0 1 N N N -7.204  54.371 0.768  7.680   -0.858 -1.732 H30  YLF 92  
YLF H31  H31 H  0 1 N N N -6.799  56.077 0.377  7.808   -1.414 -0.045 H31  YLF 93  
YLF H32  H32 H  0 1 N N N -7.499  55.694 -1.861 9.425   0.302  0.446  H32  YLF 94  
YLF H33  H33 H  0 1 N N N -10.243 59.150 6.038  2.080   -1.637 -0.301 H33  YLF 95  
YLF H34  H34 H  0 1 N N N -12.355 58.587 8.986  0.219   -2.822 -1.074 H34  YLF 96  
YLF H35  H35 H  0 1 N N N -12.709 57.649 7.495  1.278   -4.145 -0.531 H35  YLF 97  
YLF H37  H37 H  0 1 N N N -11.442 56.243 9.481  0.303   -6.170 0.166  H37  YLF 98  
YLF H38  H38 H  0 1 N N N -11.585 55.769 7.754  0.092   -5.265 1.685  H38  YLF 99  
YLF H39  H39 H  0 1 N N N -9.853  54.473 9.076  -1.383  -7.270 1.599  H39  YLF 100 
YLF H40  H40 H  0 1 N N N -9.223  55.291 7.606  -2.328  -5.763 1.660  H40  YLF 101 
YLF H42  H42 H  0 1 N N N -7.551  54.408 9.945  -3.205  -8.455 0.599  H42  YLF 102 
YLF H43  H43 H  0 1 N N N -7.030  55.213 8.426  -4.218  -6.991 0.642  H43  YLF 103 
YLF H44  H44 H  0 1 N N N -6.573  56.213 11.293 -3.437  -8.572 -1.849 H44  YLF 104 
YLF H45  H45 H  0 1 N N N -5.329  55.595 10.154 -5.048  -8.530 -1.092 H45  YLF 105 
YLF H46  H46 H  0 1 N N N -7.143  59.234 9.300  -2.602  -6.509 -2.898 H46  YLF 106 
YLF H47  H47 H  0 1 N N N -7.660  58.354 10.778 -3.643  -5.067 -2.845 H47  YLF 107 
YLF H48  H48 H  0 1 N N N -8.095  57.465 7.870  -3.365  -4.921 -0.402 H48  YLF 108 
YLF H49  H49 H  0 1 N N N -9.555  59.339 8.696  -1.673  -3.817 -1.822 H49  YLF 109 
YLF H50  H50 H  0 1 N N N -10.103 58.278 10.038 -0.725  -5.322 -1.882 H50  YLF 110 
YLF H51  H51 H  0 1 N N N -11.247 62.103 9.431  2.111   -2.322 3.198  H51  YLF 111 
YLF H52  H52 H  0 1 N N N -12.805 61.982 8.546  0.419   -2.554 3.702  H52  YLF 112 
YLF H53  H53 H  0 1 N N N -12.353 60.723 9.745  1.628   -3.819 4.032  H53  YLF 113 
YLF H54  H54 H  0 1 N N N -14.573 58.733 7.766  -1.720  -3.508 1.309  H54  YLF 114 
YLF H55  H55 H  0 1 N N N -15.682 61.160 6.167  -3.718  -2.213 1.570  H55  YLF 115 
YLF H56  H56 H  0 1 N N N -16.312 60.766 7.803  -2.849  -1.527 2.959  H56  YLF 116 
YLF H57  H57 H  0 1 N N N -16.313 58.693 5.592  -1.925  -0.103 0.678  H57  YLF 117 
YLF H58  H58 H  0 1 N N N -18.628 59.380 5.028  -2.241  0.747  2.997  H58  YLF 118 
YLF H59  H59 H  0 1 N N N -18.474 60.793 6.126  -3.084  1.772  1.810  H59  YLF 119 
YLF H60  H60 H  0 1 N N N -17.444 60.680 4.658  -4.005  0.612  2.797  H60  YLF 120 
YLF H61  H61 H  0 1 N N N -16.777 58.334 8.155  -4.954  -0.004 0.730  H61  YLF 121 
YLF H62  H62 H  0 1 N N N -18.363 59.092 7.785  -4.109  -1.184 -0.308 H62  YLF 122 
YLF H63  H63 H  0 1 N N N -13.400 56.724 5.635  0.110   0.629  -0.579 H63  YLF 123 
# 
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 
YLF CL30 C29 SING N N 1   
YLF C29  C31 DOUB Y N 2   
YLF C29  C28 SING Y N 3   
YLF C31  C32 SING Y N 4   
YLF C28  C27 DOUB Y N 5   
YLF C32  C33 DOUB Y N 6   
YLF C27  C33 SING Y N 7   
YLF C27  C26 SING N N 8   
YLF C33  C23 SING N N 9   
YLF C26  C25 SING N N 10  
YLF C23  C22 SING N N 11  
YLF C23  C34 SING N N 12  
YLF C23  C24 SING N N 13  
YLF O21  C22 SING N N 14  
YLF O21  C20 SING N N 15  
YLF C25  C24 SING N N 16  
YLF C34  N35 SING N N 17  
YLF C6   N5  SING N N 18  
YLF C20  C19 DOUB Y N 19  
YLF C20  C67 SING Y N 20  
YLF C19  C18 SING Y N 21  
YLF C39  C40 SING N N 22  
YLF C39  C37 SING N N 23  
YLF N35  C67 SING N N 24  
YLF N35  C36 SING N N 25  
YLF N5   C7  SING Y N 26  
YLF N5   N4  SING Y N 27  
YLF C67  C68 DOUB Y N 28  
YLF C40  O41 SING N N 29  
YLF C18  C17 DOUB Y N 30  
YLF C7   C8  DOUB Y N 31  
YLF C36  C37 SING N N 32  
YLF C37  C42 SING N N 33  
YLF N4   C3  DOUB Y N 34  
YLF C68  C17 SING Y N 35  
YLF C17  C15 SING N N 36  
YLF O41  C42 SING N N 37  
YLF C65  C63 SING N N 38  
YLF C8   C3  SING Y N 39  
YLF C8   C9  SING N N 40  
YLF C42  C44 SING N N 41  
YLF N14  C15 SING N N 42  
YLF N14  S12 DOUB N N 43  
YLF N11  C9  SING N N 44  
YLF N11  S12 SING N N 45  
YLF C3   O2  SING N N 46  
YLF C15  O16 DOUB N N 47  
YLF F60  C59 SING N N 48  
YLF C63  C62 SING N N 49  
YLF C63  C66 SING N N 50  
YLF C9   O10 DOUB N N 51  
YLF S12  C66 SING N N 52  
YLF S12  O13 DOUB N N 53  
YLF C59  C44 SING N N 54  
YLF C59  C61 DOUB N Z 55  
YLF C62  C61 SING N N 56  
YLF C44  O57 SING N N 57  
YLF C44  C45 SING N N 58  
YLF O2   C1  SING N N 59  
YLF O57  C58 SING N N 60  
YLF C45  N46 SING N N 61  
YLF N46  C47 SING N N 62  
YLF N46  C56 SING N N 63  
YLF C47  C48 SING N N 64  
YLF C48  N49 SING N N 65  
YLF C54  C56 SING N N 66  
YLF C54  N49 SING N N 67  
YLF C54  C53 SING N N 68  
YLF N49  C50 SING N N 69  
YLF C50  C51 SING N N 70  
YLF O52  C53 SING N N 71  
YLF O52  C51 SING N N 72  
YLF C1   H1  SING N N 73  
YLF C1   H2  SING N N 74  
YLF C1   H3  SING N N 75  
YLF C6   H4  SING N N 76  
YLF C6   H5  SING N N 77  
YLF C6   H6  SING N N 78  
YLF C7   H7  SING N N 79  
YLF C18  H8  SING N N 80  
YLF C19  H9  SING N N 81  
YLF C24  H10 SING N N 82  
YLF C24  H11 SING N N 83  
YLF C31  H12 SING N N 84  
YLF C32  H13 SING N N 85  
YLF C34  H14 SING N N 86  
YLF C34  H15 SING N N 87  
YLF C36  H16 SING N N 88  
YLF C36  H17 SING N N 89  
YLF C37  H18 SING N N 90  
YLF C39  H19 SING N N 91  
YLF C39  H20 SING N N 92  
YLF C40  H21 SING N N 93  
YLF C40  H22 SING N N 94  
YLF N11  H23 SING N N 95  
YLF C22  H26 SING N N 96  
YLF C22  H27 SING N N 97  
YLF C25  H28 SING N N 98  
YLF C25  H29 SING N N 99  
YLF C26  H30 SING N N 100 
YLF C26  H31 SING N N 101 
YLF C28  H32 SING N N 102 
YLF C42  H33 SING N N 103 
YLF C45  H34 SING N N 104 
YLF C45  H35 SING N N 105 
YLF C47  H37 SING N N 106 
YLF C47  H38 SING N N 107 
YLF C48  H39 SING N N 108 
YLF C48  H40 SING N N 109 
YLF C50  H42 SING N N 110 
YLF C50  H43 SING N N 111 
YLF C51  H44 SING N N 112 
YLF C51  H45 SING N N 113 
YLF C53  H46 SING N N 114 
YLF C53  H47 SING N N 115 
YLF C54  H48 SING N N 116 
YLF C56  H49 SING N N 117 
YLF C56  H50 SING N N 118 
YLF C58  H51 SING N N 119 
YLF C58  H52 SING N N 120 
YLF C58  H53 SING N N 121 
YLF C61  H54 SING N N 122 
YLF C62  H55 SING N N 123 
YLF C62  H56 SING N N 124 
YLF C63  H57 SING N N 125 
YLF C65  H58 SING N N 126 
YLF C65  H59 SING N N 127 
YLF C65  H60 SING N N 128 
YLF C66  H61 SING N N 129 
YLF C66  H62 SING N N 130 
YLF C68  H63 SING N N 131 
# 
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 
YLF SMILES           ACDLabs              12.01 "Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N(CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(CN2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1"                                                                                                                                                                                                                                                   
YLF InChI            InChI                1.06  "InChI=1S/C46H59ClFN7O8S/c1-30-7-12-40(48)46(60-4,28-53-15-16-54-17-19-61-25-35(54)23-53)41-33(13-18-62-41)22-55-27-45(14-5-6-31-20-34(47)9-10-37(31)45)29-63-39-11-8-32(21-38(39)55)42(56)50-64(58,26-30)51-43(57)36-24-52(2)49-44(36)59-3/h8-12,20-21,24,30,33,35,41H,5-7,13-19,22-23,25-29H2,1-4H3,(H,50,51,56,57,58)/b40-12-/t30-,33-,35-,41+,45-,46-,64-/m0/s1" 
YLF InChIKey         InChI                1.06  ZIQIEGUTYXQCOR-UCVDBMATSA-N                                                                                                                                                                                                                                                                                                                                          
YLF SMILES_CANONICAL CACTVS               3.385 "COc1nn(C)cc1C(=O)N[S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(Cl)ccc56)CN(C[C@@H]7CCO[C@H]7[C@@](CN8CCN9CCOC[C@@H]9C8)(OC)\C(=C\C[C@H](C)C2)F)c4c3)=O"                                                                                                                                                                                                                       
YLF SMILES           CACTVS               3.385 "COc1nn(C)cc1C(=O)N[S]2(=NC(=O)c3ccc4OC[C]5(CCCc6cc(Cl)ccc56)CN(C[CH]7CCO[CH]7[C](CN8CCN9CCOC[CH]9C8)(OC)C(=CC[CH](C)C2)F)c4c3)=O"                                                                                                                                                                                                                                   
YLF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1C/C=C(/[C@]([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOC[C@@H]9C8)OC)\F"                                                                                                                                                                                                                       
YLF SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F"                                                                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           YLF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YLF "Create component" 2023-02-09 RCSB 
YLF "Initial release"  2023-05-17 RCSB 
# 
