data_Y9N
# 
_chem_comp.id                                    Y9N 
_chem_comp.name                                  "N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H40 F2 N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-18 
_chem_comp.pdbx_modified_date                    2023-05-19 
_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                        730.823 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y9N 
_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        8FUJ 
_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 
Y9N O22 O1  O 0 1 N N N 15.849 20.365 17.126 -1.017  -0.860 0.403  O22 Y9N 1  
Y9N C21 C1  C 0 1 N N N 14.903 20.736 17.808 -0.516  0.248  0.403  C21 Y9N 2  
Y9N N20 N1  N 0 1 N N N 14.624 22.007 17.921 0.816   0.385  0.246  N20 Y9N 3  
Y9N C19 C2  C 0 1 N N S 15.340 23.023 17.147 1.660   -0.801 0.076  C19 Y9N 4  
Y9N C32 C3  C 0 1 N N N 14.501 23.506 15.962 1.676   -1.208 -1.399 C32 Y9N 5  
Y9N C38 C4  C 0 1 Y N N 14.166 22.299 15.082 0.293   -1.639 -1.816 C38 Y9N 6  
Y9N C33 C5  C 0 1 Y N N 12.963 21.606 15.274 -0.596  -0.710 -2.321 C33 Y9N 7  
Y9N C34 C6  C 0 1 Y N N 12.696 20.483 14.532 -1.867  -1.105 -2.705 C34 Y9N 8  
Y9N C35 C7  C 0 1 Y N N 13.580 19.991 13.631 -2.246  -2.431 -2.583 C35 Y9N 9  
Y9N C36 C8  C 0 1 Y N N 14.757 20.672 13.474 -1.354  -3.360 -2.077 C36 Y9N 10 
Y9N C37 C9  C 0 1 Y N N 15.078 21.797 14.154 -0.082  -2.964 -1.699 C37 Y9N 11 
Y9N C17 C10 C 0 1 N N R 15.734 24.200 18.109 3.085   -0.483 0.533  C17 Y9N 12 
Y9N O18 O2  O 0 1 N N N 14.562 24.937 18.433 3.650   0.509  -0.326 O18 Y9N 13 
Y9N C16 C11 C 0 1 N N N 16.849 25.107 17.516 3.935   -1.754 0.473  C16 Y9N 14 
Y9N N11 N2  N 0 1 N N N 18.126 24.356 17.382 5.259   -1.482 1.037  N11 Y9N 15 
Y9N C12 C12 C 0 1 N N N 19.145 24.605 18.459 5.433   -1.392 2.489  C12 Y9N 16 
Y9N C13 C13 C 0 1 N N N 18.712 23.948 19.806 5.681   -2.789 3.061  C13 Y9N 17 
Y9N C14 C14 C 0 1 N N N 18.624 22.417 19.660 6.006   -2.680 4.552  C14 Y9N 18 
Y9N C15 C15 C 0 1 N N N 19.717 24.389 20.838 4.428   -3.647 2.873  C15 Y9N 19 
Y9N S8  S1  S 0 1 N N N 18.700 24.123 15.884 6.560   -1.276 0.033  S8  Y9N 20 
Y9N C5  C16 C 0 1 Y N N 19.646 25.486 15.392 6.728   0.454  -0.255 C5  Y9N 21 
Y9N C6  C17 C 0 1 Y N N 20.999 25.533 15.694 7.394   1.245  0.662  C6  Y9N 22 
Y9N C7  C18 C 0 1 Y N N 21.764 26.654 15.416 7.527   2.602  0.438  C7  Y9N 23 
Y9N C2  C19 C 0 1 Y N N 21.125 27.768 14.850 6.991   3.170  -0.708 C2  Y9N 24 
Y9N O39 O3  O 0 1 N N N 21.763 28.949 14.596 7.120   4.505  -0.931 O39 Y9N 25 
Y9N C3  C20 C 0 1 Y N N 19.781 27.732 14.554 6.323   2.374  -1.627 C3  Y9N 26 
Y9N C4  C21 C 0 1 Y N N 19.030 26.624 14.854 6.198   1.017  -1.402 C4  Y9N 27 
Y9N O9  O4  O 0 1 N N N 17.605 24.011 15.005 7.706   -1.672 0.775  O9  Y9N 28 
Y9N O10 O5  O 0 1 N N N 19.559 23.014 16.042 6.202   -1.858 -1.213 O10 Y9N 29 
Y9N C51 C22 C 0 1 Y N N 14.031 19.766 18.512 -1.367  1.445  0.568  C51 Y9N 30 
Y9N C56 C23 C 0 1 Y N N 13.743 18.581 17.849 -2.746  1.306  0.730  C56 Y9N 31 
Y9N C55 C24 C 0 1 Y N N 13.000 17.590 18.505 -3.538  2.433  0.885  C55 Y9N 32 
Y9N C54 C25 C 0 1 Y N N 12.642 17.735 19.833 -2.958  3.696  0.878  C54 Y9N 33 
Y9N C57 C26 C 0 1 N N N 11.864 16.658 20.561 -3.822  4.920  1.047  C57 Y9N 34 
Y9N C53 C27 C 0 1 Y N N 12.998 18.895 20.511 -1.592  3.834  0.718  C53 Y9N 35 
Y9N C52 C28 C 0 1 Y N N 13.704 19.908 19.820 -0.794  2.718  0.568  C52 Y9N 36 
Y9N N60 N3  N 0 1 N N N 12.628 16.524 17.705 -4.920  2.299  1.048  N60 Y9N 37 
Y9N C61 C29 C 0 1 Y N N 11.428 16.030 17.464 -5.581  1.212  0.498  C61 Y9N 38 
Y9N N62 N4  N 0 1 Y N N 10.297 16.542 18.011 -4.910  0.376  -0.281 N62 Y9N 39 
Y9N C63 C30 C 0 1 Y N N 9.137  15.848 17.885 -5.504  -0.674 -0.825 C63 Y9N 40 
Y9N C64 C31 C 0 1 Y N N 9.071  14.698 17.127 -6.847  -0.897 -0.575 C64 Y9N 41 
Y9N C65 C32 C 0 1 Y N N 10.199 14.313 16.507 -7.528  0.002  0.250  C65 Y9N 42 
Y9N N66 N5  N 0 1 Y N N 11.355 14.942 16.723 -6.864  1.033  0.767  N66 Y9N 43 
Y9N C71 C33 C 0 1 Y N N 10.188 13.060 15.689 -8.966  -0.196 0.554  C71 Y9N 44 
Y9N C72 C34 C 0 1 Y N N 11.039 12.919 14.640 -9.660  -1.278 0.017  C72 Y9N 45 
Y9N N73 N6  N 0 1 Y N N 11.021 11.811 13.900 -10.936 -1.459 0.290  N73 Y9N 46 
Y9N C74 C35 C 0 1 Y N N 10.168 10.815 14.156 -11.604 -0.634 1.074  C74 Y9N 47 
Y9N C75 C36 C 0 1 Y N N 9.279  10.867 15.201 -10.986 0.464  1.645  C75 Y9N 48 
Y9N C76 C37 C 0 1 Y N N 9.296  12.008 15.985 -9.646  0.697  1.388  C76 Y9N 49 
Y9N F61 F1  F 0 1 N N N 11.555 19.824 14.774 -2.737  -0.197 -3.199 F61 Y9N 50 
Y9N F62 F2  F 0 1 N N N 15.662 20.174 12.601 -1.722  -4.655 -1.956 F62 Y9N 51 
Y9N C40 C38 C 0 1 N N N 23.155 29.033 14.821 6.544   5.021  -2.132 C40 Y9N 52 
Y9N H1  H1  H 0 1 N N N 13.903 22.293 18.552 1.216   1.268  0.246  H1  Y9N 53 
Y9N H2  H2  H 0 1 N N N 16.270 22.586 16.754 1.260   -1.620 0.675  H2  Y9N 54 
Y9N H3  H3  H 0 1 N N N 15.072 24.244 15.379 1.991   -0.360 -2.006 H3  Y9N 55 
Y9N H4  H4  H 0 1 N N N 13.572 23.968 16.328 2.372   -2.035 -1.540 H4  Y9N 56 
Y9N H5  H5  H 0 1 N N N 12.248 21.955 16.004 -0.301  0.324  -2.416 H5  Y9N 57 
Y9N H6  H6  H 0 1 N N N 13.365 19.099 13.061 -3.237  -2.739 -2.882 H6  Y9N 58 
Y9N H7  H7  H 0 1 N N N 16.020 22.296 13.982 0.614   -3.689 -1.304 H7  Y9N 59 
Y9N H8  H8  H 0 1 N N N 16.136 23.746 19.027 3.063   -0.108 1.556  H8  Y9N 60 
Y9N H9  H9  H 0 1 N N N 14.788 25.653 19.015 3.765   0.218  -1.241 H9  Y9N 61 
Y9N H10 H10 H 0 1 N N N 17.005 25.968 18.182 3.450   -2.543 1.048  H10 Y9N 62 
Y9N H11 H11 H 0 1 N N N 16.534 25.463 16.524 4.040   -2.072 -0.564 H11 Y9N 63 
Y9N H12 H12 H 0 1 N N N 20.110 24.180 18.146 6.286   -0.751 2.714  H12 Y9N 64 
Y9N H13 H13 H 0 1 N N N 19.253 25.690 18.607 4.533   -0.970 2.937  H13 Y9N 65 
Y9N H14 H14 H 0 1 N N N 17.719 24.335 20.080 6.519   -3.252 2.539  H14 Y9N 66 
Y9N H15 H15 H 0 1 N N N 18.318 21.974 20.619 5.168   -2.218 5.073  H15 Y9N 67 
Y9N H16 H16 H 0 1 N N N 17.884 22.165 18.886 6.182   -3.676 4.959  H16 Y9N 68 
Y9N H17 H17 H 0 1 N N N 19.608 22.019 19.370 6.899   -2.069 4.685  H17 Y9N 69 
Y9N H18 H18 H 0 1 N N N 19.458 23.952 21.813 3.563   -3.118 3.273  H18 Y9N 70 
Y9N H19 H19 H 0 1 N N N 20.721 24.051 20.540 4.276   -3.841 1.811  H19 Y9N 71 
Y9N H20 H20 H 0 1 N N N 19.707 25.486 20.914 4.552   -4.592 3.401  H20 Y9N 72 
Y9N H21 H21 H 0 1 N N N 21.467 24.676 16.156 7.811   0.802  1.554  H21 Y9N 73 
Y9N H22 H22 H 0 1 N N N 22.823 26.670 15.629 8.047   3.220  1.156  H22 Y9N 74 
Y9N H23 H23 H 0 1 N N N 19.314 28.583 14.082 5.905   2.814  -2.521 H23 Y9N 75 
Y9N H24 H24 H 0 1 N N N 17.965 26.629 14.676 5.679   0.397  -2.117 H24 Y9N 76 
Y9N H25 H25 H 0 1 N N N 14.088 18.424 16.838 -3.194  0.323  0.735  H25 Y9N 77 
Y9N H26 H26 H 0 1 N N N 12.565 15.951 21.029 -3.904  5.163  2.106  H26 Y9N 78 
Y9N H27 H27 H 0 1 N N N 11.237 17.120 21.338 -3.371  5.758  0.516  H27 Y9N 79 
Y9N H28 H28 H 0 1 N N N 11.224 16.121 19.845 -4.814  4.723  0.641  H28 Y9N 80 
Y9N H29 H29 H 0 1 N N N 12.739 19.021 21.552 -1.147  4.818  0.714  H29 Y9N 81 
Y9N H30 H30 H 0 1 N N N 13.987 20.809 20.343 0.273   2.829  0.447  H30 Y9N 82 
Y9N H31 H31 H 0 1 N N N 13.381 16.058 17.240 -5.417  2.967  1.546  H31 Y9N 83 
Y9N H32 H32 H 0 1 N N N 8.250  16.203 18.388 -4.948  -1.349 -1.459 H32 Y9N 84 
Y9N H33 H33 H 0 1 N N N 8.155  14.133 17.036 -7.356  -1.745 -1.007 H33 Y9N 85 
Y9N H34 H34 H 0 1 N N N 11.735 13.710 14.404 -9.148  -1.976 -0.629 H34 Y9N 86 
Y9N H35 H35 H 0 1 N N N 10.178 9.942  13.521 -12.649 -0.818 1.272  H35 Y9N 87 
Y9N H36 H36 H 0 1 N N N 8.597  10.054 15.402 -11.543 1.133  2.285  H36 Y9N 88 
Y9N H37 H37 H 0 1 N N N 8.624  12.093 16.826 -9.137  1.543  1.824  H37 Y9N 89 
Y9N H38 H38 H 0 1 N N N 23.507 30.044 14.569 5.471   4.826  -2.133 H38 Y9N 90 
Y9N H39 H39 H 0 1 N N N 23.368 28.824 15.880 6.718   6.095  -2.186 H39 Y9N 91 
Y9N H40 H40 H 0 1 N N N 23.673 28.296 14.190 7.002   4.535  -2.993 H40 Y9N 92 
# 
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 
Y9N F62 C36 SING N N 1  
Y9N C36 C35 DOUB Y N 2  
Y9N C36 C37 SING Y N 3  
Y9N C35 C34 SING Y N 4  
Y9N N73 C74 DOUB Y N 5  
Y9N N73 C72 SING Y N 6  
Y9N C37 C38 DOUB Y N 7  
Y9N C74 C75 SING Y N 8  
Y9N C34 F61 SING N N 9  
Y9N C34 C33 DOUB Y N 10 
Y9N C3  C2  DOUB Y N 11 
Y9N C3  C4  SING Y N 12 
Y9N O39 C40 SING N N 13 
Y9N O39 C2  SING N N 14 
Y9N C72 C71 DOUB Y N 15 
Y9N C2  C7  SING Y N 16 
Y9N C4  C5  DOUB Y N 17 
Y9N O9  S8  DOUB N N 18 
Y9N C38 C33 SING Y N 19 
Y9N C38 C32 SING N N 20 
Y9N C75 C76 DOUB Y N 21 
Y9N C5  C6  SING Y N 22 
Y9N C5  S8  SING N N 23 
Y9N C7  C6  DOUB Y N 24 
Y9N C71 C76 SING Y N 25 
Y9N C71 C65 SING N N 26 
Y9N S8  O10 DOUB N N 27 
Y9N S8  N11 SING N N 28 
Y9N C32 C19 SING N N 29 
Y9N C65 N66 DOUB Y N 30 
Y9N C65 C64 SING Y N 31 
Y9N N66 C61 SING Y N 32 
Y9N O22 C21 DOUB N N 33 
Y9N C64 C63 DOUB Y N 34 
Y9N C19 N20 SING N N 35 
Y9N C19 C17 SING N N 36 
Y9N N11 C16 SING N N 37 
Y9N N11 C12 SING N N 38 
Y9N C61 N60 SING N N 39 
Y9N C61 N62 DOUB Y N 40 
Y9N C16 C17 SING N N 41 
Y9N N60 C55 SING N N 42 
Y9N C21 N20 SING N N 43 
Y9N C21 C51 SING N N 44 
Y9N C56 C55 DOUB Y N 45 
Y9N C56 C51 SING Y N 46 
Y9N C63 N62 SING Y N 47 
Y9N C17 O18 SING N N 48 
Y9N C12 C13 SING N N 49 
Y9N C55 C54 SING Y N 50 
Y9N C51 C52 DOUB Y N 51 
Y9N C14 C13 SING N N 52 
Y9N C13 C15 SING N N 53 
Y9N C52 C53 SING Y N 54 
Y9N C54 C53 DOUB Y N 55 
Y9N C54 C57 SING N N 56 
Y9N N20 H1  SING N N 57 
Y9N C19 H2  SING N N 58 
Y9N C32 H3  SING N N 59 
Y9N C32 H4  SING N N 60 
Y9N C33 H5  SING N N 61 
Y9N C35 H6  SING N N 62 
Y9N C37 H7  SING N N 63 
Y9N C17 H8  SING N N 64 
Y9N O18 H9  SING N N 65 
Y9N C16 H10 SING N N 66 
Y9N C16 H11 SING N N 67 
Y9N C12 H12 SING N N 68 
Y9N C12 H13 SING N N 69 
Y9N C13 H14 SING N N 70 
Y9N C14 H15 SING N N 71 
Y9N C14 H16 SING N N 72 
Y9N C14 H17 SING N N 73 
Y9N C15 H18 SING N N 74 
Y9N C15 H19 SING N N 75 
Y9N C15 H20 SING N N 76 
Y9N C6  H21 SING N N 77 
Y9N C7  H22 SING N N 78 
Y9N C3  H23 SING N N 79 
Y9N C4  H24 SING N N 80 
Y9N C56 H25 SING N N 81 
Y9N C57 H26 SING N N 82 
Y9N C57 H27 SING N N 83 
Y9N C57 H28 SING N N 84 
Y9N C53 H29 SING N N 85 
Y9N C52 H30 SING N N 86 
Y9N N60 H31 SING N N 87 
Y9N C63 H32 SING N N 88 
Y9N C64 H33 SING N N 89 
Y9N C72 H34 SING N N 90 
Y9N C74 H35 SING N N 91 
Y9N C75 H36 SING N N 92 
Y9N C76 H37 SING N N 93 
Y9N C40 H38 SING N N 94 
Y9N C40 H39 SING N N 95 
Y9N C40 H40 SING N N 96 
# 
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 
Y9N SMILES           ACDLabs              12.01 "COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(Nc2nc(ccn2)c2cccnc2)c(C)cc1"                                                                                                                                                                              
Y9N InChI            InChI                1.06  "InChI=1S/C38H40F2N6O5S/c1-24(2)22-46(52(49,50)32-11-9-31(51-4)10-12-32)23-36(47)35(18-26-16-29(39)20-30(40)17-26)43-37(48)27-8-7-25(3)34(19-27)45-38-42-15-13-33(44-38)28-6-5-14-41-21-28/h5-17,19-21,24,35-36,47H,18,22-23H2,1-4H3,(H,43,48)(H,42,44,45)/t35-,36+/m0/s1" 
Y9N InChIKey         InChI                1.06  PNZPHOMXHONUJG-MPQUPPDSSA-N                                                                                                                                                                                                                                                
Y9N SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3"                                                                                                                                                                   
Y9N SMILES           CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3"                                                                                                                                                                      
Y9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4cc(cc(c4)F)F)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O"                                                                                                                                                                      
Y9N SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)NC(Cc4cc(cc(c4)F)F)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O"                                                                                                                                                                                
# 
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 
Y9N "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide"        
Y9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S},3~{R})-1-[3,5-bis(fluoranyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y9N "Create component" 2023-01-18 RCSB 
Y9N "Initial release"  2023-05-24 RCSB 
# 
