data_A1H56
# 
_chem_comp.id                                    A1H56 
_chem_comp.name                                  "~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H41 N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-14 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        659.798 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H56 
_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        9EO0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H56 C15 C1  C 0 1 N N N N N N 54.950 -12.644 52.361 6.747   -0.739 2.009  C15 A1H56 1  
A1H56 C16 C2  C 0 1 N N N N N N 55.409 -15.023 51.759 8.474   0.664  1.053  C16 A1H56 2  
A1H56 C17 C3  C 0 1 N N N N N N 55.651 -14.805 50.271 9.019   1.235  -0.257 C17 A1H56 3  
A1H56 C18 C4  C 0 1 N N N N N N 55.609 -16.024 49.358 10.243  2.105  0.037  C18 A1H56 4  
A1H56 C19 C5  C 0 1 N N N N N N 54.753 -19.816 50.969 13.317  3.226  -0.386 C19 A1H56 5  
A1H56 C20 C6  C 0 1 Y N N N N N 55.159 -11.284 50.221 5.697   -2.938 1.405  C20 A1H56 6  
A1H56 C21 C7  C 0 1 Y N N N N N 55.837 -10.377 49.426 4.565   -3.684 1.114  C21 A1H56 7  
A1H56 C22 C8  C 0 1 Y N N N N N 59.331 -6.319  48.261 -0.336  -5.281 1.129  C22 A1H56 8  
A1H56 C23 C9  C 0 1 Y N N N N N 60.225 -5.404  47.778 -1.483  -6.032 0.961  C23 A1H56 9  
A1H56 C24 C10 C 0 1 Y N N N N N 61.503 -5.341  48.298 -2.563  -5.507 0.280  C24 A1H56 10 
A1H56 C25 C11 C 0 1 Y N N N N N 63.807 -4.949  50.634 -4.401  -2.615 -0.410 C25 A1H56 11 
A1H56 C26 C12 C 0 1 N N N N N N 62.901 -3.879  51.182 -4.025  -2.062 0.941  C26 A1H56 12 
A1H56 C27 C13 C 0 1 Y N N N N N 66.860 -1.954  52.596 -7.630  0.954  -0.755 C27 A1H56 13 
A1H56 C28 C14 C 0 1 Y N N N N N 68.040 -0.164  53.421 -8.228  2.162  1.117  C28 A1H56 14 
A1H56 O1  O1  O 0 1 N N N N N N 67.785 -3.419  50.947 -6.927  -0.382 -2.542 O1  A1H56 15 
A1H56 C1  C15 C 0 1 N N N N N N 66.841 -3.175  51.700 -6.908  -0.200 -1.340 C1  A1H56 16 
A1H56 N1  N1  N 0 1 N N N N N N 65.712 -3.925  51.778 -6.230  -1.047 -0.541 N1  A1H56 17 
A1H56 C2  C16 C 0 1 Y N N N N N 65.184 -4.913  50.912 -5.485  -2.090 -1.099 C2  A1H56 18 
A1H56 C3  C17 C 0 1 Y N N N N N 66.031 -5.903  50.431 -5.829  -2.601 -2.344 C3  A1H56 19 
A1H56 C4  C18 C 0 1 Y N N N N N 65.548 -6.903  49.621 -5.095  -3.633 -2.899 C4  A1H56 20 
A1H56 C5  C19 C 0 1 Y N N N N N 64.207 -6.956  49.285 -4.015  -4.160 -2.220 C5  A1H56 21 
A1H56 C6  C20 C 0 1 Y N N N N N 63.312 -6.026  49.805 -3.659  -3.650 -0.972 C6  A1H56 22 
A1H56 C7  C21 C 0 1 Y N N N N N 61.894 -6.169  49.350 -2.499  -4.216 -0.240 C7  A1H56 23 
A1H56 C8  C22 C 0 1 Y N N N N N 60.974 -7.134  49.859 -1.343  -3.458 -0.072 C8  A1H56 24 
A1H56 C9  C23 C 0 1 N N N N N N 61.363 -8.067  50.972 -1.266  -2.062 -0.633 C9  A1H56 25 
A1H56 C10 C24 C 0 1 Y N N N N N 59.680 -7.181  49.289 -0.262  -3.993 0.613  C10 A1H56 26 
A1H56 N2  N2  N 0 1 N N N N N N 58.667 -8.086  49.762 0.899   -3.234 0.790  N2  A1H56 27 
A1H56 C11 C25 C 0 1 N N N N N N 57.801 -8.870  49.080 2.104   -3.837 0.798  C11 A1H56 28 
A1H56 C12 C26 C 0 1 Y N N N N N 57.012 -9.842  49.918 3.323   -3.054 1.107  C12 A1H56 29 
A1H56 N3  N3  N 0 1 Y N N N N N 57.502 -10.172 51.124 3.221   -1.758 1.377  N3  A1H56 30 
A1H56 C13 C27 C 0 1 Y N N N N N 56.825 -11.053 51.872 4.278   -1.027 1.656  C13 A1H56 31 
A1H56 C14 C28 C 0 1 Y N N N N N 55.650 -11.636 51.478 5.545   -1.588 1.680  C14 A1H56 32 
A1H56 N4  N4  N 0 1 N N N N N N 55.800 -13.843 52.547 7.299   -0.172 0.771  N4  A1H56 33 
A1H56 N5  N5  N 0 1 N N N N N N 55.578 -17.306 50.078 10.765  2.653  -1.218 N5  A1H56 34 
A1H56 S1  S1  S 0 1 N N N N N N 54.398 -18.401 49.885 11.841  3.911  -1.187 S1  A1H56 35 
A1H56 O2  O2  O 0 1 N N N N N N 53.200 -17.783 50.350 11.224  4.880  -0.351 O2  A1H56 36 
A1H56 O3  O3  O 0 1 N N N N N N 54.455 -18.848 48.528 12.100  4.185  -2.557 O3  A1H56 37 
A1H56 O4  O4  O 0 1 N N N N N N 57.704 -8.889  47.865 2.191   -5.024 0.551  O4  A1H56 38 
A1H56 N6  N6  N 0 1 Y N N N N N 67.985 -1.230  52.609 -7.605  1.148  0.558  N6  A1H56 39 
A1H56 C29 C29 C 0 1 Y N N N N N 67.018 0.234   54.247 -8.938  3.072  0.349  C29 A1H56 40 
A1H56 C30 C30 C 0 1 N N N N N N 67.124 1.499   55.064 -9.647  4.230  1.003  C30 A1H56 41 
A1H56 N7  N7  N 0 1 N N N N N N 67.143 2.669   54.128 -8.737  5.381  1.080  N7  A1H56 42 
A1H56 C31 C31 C 0 1 N N N N N N 66.430 3.860   54.602 -9.395  6.531  1.713  C31 A1H56 43 
A1H56 C32 C32 C 0 1 N N N N N N 67.289 4.712   55.543 -8.419  7.707  1.775  C32 A1H56 44 
A1H56 O5  O5  O 0 1 N N N N N N 66.595 5.166   56.699 -8.104  8.135  0.448  O5  A1H56 45 
A1H56 C33 C33 C 0 1 Y N N N N N 65.858 -0.521  54.214 -8.990  2.907  -1.026 C33 A1H56 46 
A1H56 C34 C34 C 0 1 Y N N N N N 65.771 -1.619  53.385 -8.324  1.829  -1.588 C34 A1H56 47 
A1H56 H10 H1  H 0 1 N N N N N N 54.746 -12.188 53.341 6.449   0.068  2.677  H10 A1H56 48 
A1H56 H11 H2  H 0 1 N N N N N N 54.001 -12.941 51.891 7.504   -1.354 2.495  H11 A1H56 49 
A1H56 H14 H3  H 0 1 N N N N N N 54.340 -15.223 51.922 9.243   0.058  1.533  H14 A1H56 50 
A1H56 H13 H4  H 0 1 N N N N N N 55.999 -15.888 52.094 8.188   1.481  1.715  H13 A1H56 51 
A1H56 H16 H5  H 0 1 N N N N N N 56.646 -14.349 50.164 9.305   0.418  -0.919 H16 A1H56 52 
A1H56 H15 H6  H 0 1 N N N N N N 54.885 -14.101 49.914 8.250   1.840  -0.737 H15 A1H56 53 
A1H56 H18 H7  H 0 1 N N N N N N 56.503 -16.008 48.717 9.958   2.923  0.699  H18 A1H56 54 
A1H56 H17 H8  H 0 1 N N N N N N 54.707 -15.957 48.731 11.012  1.500  0.517  H17 A1H56 55 
A1H56 H21 H9  H 0 1 N N N N N N 54.714 -19.493 52.020 13.691  2.385  -0.970 H21 A1H56 56 
A1H56 H22 H10 H 0 1 N N N N N N 54.004 -20.604 50.800 14.087  3.995  -0.322 H22 A1H56 57 
A1H56 H20 H11 H 0 1 N N N N N N 55.756 -20.208 50.743 13.061  2.885  0.618  H20 A1H56 58 
A1H56 H23 H12 H 0 1 N N N N N N 54.240 -11.724 49.864 6.673   -3.399 1.422  H23 A1H56 59 
A1H56 H24 H13 H 0 1 N N N N N N 55.460 -10.097 48.453 4.646   -4.738 0.895  H24 A1H56 60 
A1H56 H25 H14 H 0 1 N N N N N N 58.340 -6.371  47.836 0.505   -5.695 1.666  H25 A1H56 61 
A1H56 H26 H15 H 0 1 N N N N N N 59.931 -4.729  46.988 -1.536  -7.033 1.364  H26 A1H56 62 
A1H56 H27 H16 H 0 1 N N N N N N 62.211 -4.639  47.883 -3.459  -6.097 0.151  H27 A1H56 63 
A1H56 H5  H17 H 0 1 N N N N N N 62.518 -4.190  52.165 -4.620  -2.551 1.712  H5  A1H56 64 
A1H56 H6  H18 H 0 1 N N N N N N 63.465 -2.940  51.288 -2.967  -2.247 1.127  H6  A1H56 65 
A1H56 H7  H19 H 0 1 N N N N N N 62.058 -3.724  50.493 -4.216  -0.989 0.960  H7  A1H56 66 
A1H56 H31 H20 H 0 1 N N N N N N 68.948 0.420   53.425 -8.186  2.288  2.188  H31 A1H56 67 
A1H56 H1  H21 H 0 1 N N N N N N 65.155 -3.749  52.590 -6.259  -0.933 0.422  H1  A1H56 68 
A1H56 H2  H22 H 0 1 N N N N N N 67.078 -5.887  50.696 -6.673  -2.192 -2.880 H2  A1H56 69 
A1H56 H3  H23 H 0 1 N N N N N N 66.223 -7.656  49.242 -5.367  -4.027 -3.867 H3  A1H56 70 
A1H56 H4  H24 H 0 1 N N N N N N 63.852 -7.725  48.614 -3.444  -4.966 -2.656 H4  A1H56 71 
A1H56 H12 H25 H 0 1 N N N N N N 61.793 -8.986  50.547 -1.536  -1.344 0.142  H12 A1H56 72 
A1H56 H19 H26 H 0 1 N N N N N N 62.108 -7.578  51.617 -0.250  -1.863 -0.974 H19 A1H56 73 
A1H56 H28 H27 H 0 1 N N N N N N 60.473 -8.320  51.566 -1.956  -1.969 -1.472 H28 A1H56 74 
A1H56 H8  H28 H 0 1 N N N N N N 58.590 -8.145  50.757 0.837   -2.273 0.907  H8  A1H56 75 
A1H56 H9  H29 H 0 1 N N N N N N 57.228 -11.318 52.838 4.157   0.025  1.869  H9  A1H56 76 
A1H56 H29 H30 H 0 1 N N N N N N 55.771 -14.095 53.514 6.597   0.350  0.268  H29 A1H56 77 
A1H56 H34 H32 H 0 1 N N N N N N 56.429 -17.775 49.842 10.481  2.279  -2.066 H34 A1H56 78 
A1H56 H33 H33 H 0 1 N N N N N N 68.051 1.482   55.656 -10.524 4.499  0.415  H33 A1H56 79 
A1H56 H32 H34 H 0 1 N N N N N N 66.259 1.578   55.739 -9.957  3.945  2.009  H32 A1H56 80 
A1H56 H39 H35 H 0 1 N N N N N N 66.726 2.382   53.265 -8.384  5.624  0.166  H39 A1H56 81 
A1H56 H35 H37 H 0 1 N N N N N N 66.144 4.471   53.733 -10.271 6.816  1.130  H35 A1H56 82 
A1H56 H36 H38 H 0 1 N N N N N N 65.525 3.541   55.140 -9.704  6.262  2.724  H36 A1H56 83 
A1H56 H37 H39 H 0 1 N N N N N N 68.149 4.109   55.869 -8.876  8.531  2.323  H37 A1H56 84 
A1H56 H38 H40 H 0 1 N N N N N N 67.647 5.590   54.986 -7.506  7.396  2.282  H38 A1H56 85 
A1H56 H43 H41 H 0 1 N N N N N N 67.181 5.685   57.237 -7.489  8.880  0.410  H43 A1H56 86 
A1H56 H40 H42 H 0 1 N N N N N N 65.020 -0.249  54.839 -9.536  3.602  -1.646 H40 A1H56 87 
A1H56 H41 H43 H 0 1 N N N N N N 64.867 -2.210  53.351 -8.342  1.670  -2.656 H41 A1H56 88 
# 
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 
A1H56 C23 C22 DOUB Y N 1  
A1H56 C23 C24 SING Y N 2  
A1H56 O4  C11 DOUB N N 3  
A1H56 C22 C10 SING Y N 4  
A1H56 C24 C7  DOUB Y N 5  
A1H56 O3  S1  DOUB N N 6  
A1H56 C11 N2  SING N N 7  
A1H56 C11 C12 SING N N 8  
A1H56 C5  C4  DOUB Y N 9  
A1H56 C5  C6  SING Y N 10 
A1H56 C10 N2  SING N N 11 
A1H56 C10 C8  DOUB Y N 12 
A1H56 C7  C6  SING N N 13 
A1H56 C7  C8  SING Y N 14 
A1H56 C18 N5  SING N N 15 
A1H56 C18 C17 SING N N 16 
A1H56 C21 C12 DOUB Y N 17 
A1H56 C21 C20 SING Y N 18 
A1H56 C4  C3  SING Y N 19 
A1H56 C6  C25 DOUB Y N 20 
A1H56 C8  C9  SING N N 21 
A1H56 S1  N5  SING N N 22 
A1H56 S1  O2  DOUB N N 23 
A1H56 S1  C19 SING N N 24 
A1H56 C12 N3  SING Y N 25 
A1H56 C20 C14 DOUB Y N 26 
A1H56 C17 C16 SING N N 27 
A1H56 C3  C2  DOUB Y N 28 
A1H56 C25 C2  SING Y N 29 
A1H56 C25 C26 SING N N 30 
A1H56 C2  N1  SING N N 31 
A1H56 O1  C1  DOUB N N 32 
A1H56 N3  C13 DOUB Y N 33 
A1H56 C14 C13 SING Y N 34 
A1H56 C14 C15 SING N N 35 
A1H56 C1  N1  SING N N 36 
A1H56 C1  C27 SING N N 37 
A1H56 C16 N4  SING N N 38 
A1H56 C15 N4  SING N N 39 
A1H56 C27 N6  DOUB Y N 40 
A1H56 C27 C34 SING Y N 41 
A1H56 N6  C28 SING Y N 42 
A1H56 C34 C33 DOUB Y N 43 
A1H56 C28 C29 DOUB Y N 44 
A1H56 N7  C31 SING N N 45 
A1H56 N7  C30 SING N N 46 
A1H56 C33 C29 SING Y N 47 
A1H56 C29 C30 SING N N 48 
A1H56 C31 C32 SING N N 49 
A1H56 C32 O5  SING N N 50 
A1H56 C15 H10 SING N N 51 
A1H56 C15 H11 SING N N 52 
A1H56 C16 H14 SING N N 53 
A1H56 C16 H13 SING N N 54 
A1H56 C17 H16 SING N N 55 
A1H56 C17 H15 SING N N 56 
A1H56 C18 H18 SING N N 57 
A1H56 C18 H17 SING N N 58 
A1H56 C19 H21 SING N N 59 
A1H56 C19 H22 SING N N 60 
A1H56 C19 H20 SING N N 61 
A1H56 C20 H23 SING N N 62 
A1H56 C21 H24 SING N N 63 
A1H56 C22 H25 SING N N 64 
A1H56 C23 H26 SING N N 65 
A1H56 C24 H27 SING N N 66 
A1H56 C26 H5  SING N N 67 
A1H56 C26 H6  SING N N 68 
A1H56 C26 H7  SING N N 69 
A1H56 C28 H31 SING N N 70 
A1H56 N1  H1  SING N N 71 
A1H56 C3  H2  SING N N 72 
A1H56 C4  H3  SING N N 73 
A1H56 C5  H4  SING N N 74 
A1H56 C9  H12 SING N N 75 
A1H56 C9  H19 SING N N 76 
A1H56 C9  H28 SING N N 77 
A1H56 N2  H8  SING N N 78 
A1H56 C13 H9  SING N N 79 
A1H56 N4  H29 SING N N 80 
A1H56 N5  H34 SING N N 81 
A1H56 C30 H33 SING N N 82 
A1H56 C30 H32 SING N N 83 
A1H56 N7  H39 SING N N 84 
A1H56 C31 H35 SING N N 85 
A1H56 C31 H36 SING N N 86 
A1H56 C32 H37 SING N N 87 
A1H56 C32 H38 SING N N 88 
A1H56 O5  H43 SING N N 89 
A1H56 C33 H40 SING N N 90 
A1H56 C34 H41 SING N N 91 
# 
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 
A1H56 InChI            InChI                1.06  "InChI=1S/C34H41N7O5S/c1-23-27(28-8-5-10-30(24(28)2)41-34(44)32-14-12-26(22-38-32)20-36-17-18-42)7-4-9-29(23)40-33(43)31-13-11-25(21-37-31)19-35-15-6-16-39-47(3,45)46/h4-5,7-14,21-22,35-36,39,42H,6,15-20H2,1-3H3,(H,40,43)(H,41,44)" 
A1H56 InChIKey         InChI                1.06  DLMVYWVXLURSSE-UHFFFAOYSA-N                                                                                                                                                                                                             
A1H56 SMILES_CANONICAL CACTVS               3.385 "Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C"                                                                                                                                                         
A1H56 SMILES           CACTVS               3.385 "Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C"                                                                                                                                                         
A1H56 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO"                                                                                                                                                           
A1H56 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO"                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H56 
_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        "~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-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 
A1H56 "Create component" 2024-03-14 PDBE 
A1H56 "Initial release"  2024-06-19 RCSB 
# 
