data_A1H7K
# 
_chem_comp.id                                    A1H7K 
_chem_comp.name                                  "2-cyano-~{N}-[(2~{R})-1-[[(2~{S})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H38 N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        622.717 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7K 
_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        9EOR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H7K N1  N1  N 0 1 N N N N N N -19.536 -15.401 62.306 2.119  -0.451 -0.139 N1  A1H7K 1  
A1H7K N3  N2  N 0 1 N N N N N N -17.690 -16.678 55.507 8.788  -3.106 0.372  N3  A1H7K 2  
A1H7K C4  C1  C 0 1 N N N N N N -19.292 -14.498 64.611 0.301  -0.757 1.468  C4  A1H7K 3  
A1H7K C5  C2  C 0 1 N N R N N N -20.187 -14.689 63.387 1.106  0.255  0.650  C5  A1H7K 4  
A1H7K C6  C3  C 0 1 N N N N N N -19.693 -14.969 61.047 3.307  -0.763 0.414  C6  A1H7K 5  
A1H7K C7  C4  C 0 1 Y N N N N N -19.354 -15.904 59.916 4.332  -1.477 -0.384 C7  A1H7K 6  
A1H7K C8  C5  C 0 1 Y N N N N N -19.698 -17.243 59.945 4.084  -1.835 -1.713 C8  A1H7K 7  
A1H7K C10 C6  C 0 1 Y N N N N N -18.587 -16.256 57.687 6.503  -2.480 -0.618 C10 A1H7K 8  
A1H7K C13 C7  C 0 1 N N N N N N -21.461 -15.483 63.644 0.181  1.004  -0.274 C13 A1H7K 9  
A1H7K C15 C8  C 0 1 N N N N N N -24.843 -15.694 62.547 -2.470 1.444  -1.436 C15 A1H7K 10 
A1H7K C17 C9  C 0 1 N N R N N N -24.271 -17.324 59.172 -4.870 -1.179 -0.015 C17 A1H7K 11 
A1H7K C20 C10 C 0 1 Y N N N N N -22.579 -15.341 57.748 -3.357 -4.106 0.265  C20 A1H7K 12 
A1H7K C21 C11 C 0 1 Y N N N N N -21.922 -14.208 57.314 -2.160 -4.776 0.099  C21 A1H7K 13 
A1H7K C22 C12 C 0 1 Y N N N N N -23.751 -13.473 56.179 -1.883 -3.895 -2.011 C22 A1H7K 14 
A1H7K C24 C13 C 0 1 N N N N N N -24.585 -18.814 59.200 -6.182 -0.483 0.239  C24 A1H7K 15 
A1H7K C26 C14 C 0 1 N N N N N N -24.479 -14.557 64.804 -0.955 3.420  -1.637 C26 A1H7K 16 
A1H7K C28 C15 C 0 1 Y N N N N N -23.619 -15.222 67.111 -0.786 5.740  -0.603 C28 A1H7K 17 
A1H7K C1  C16 C 0 1 N N N N N N -16.122 -12.745 63.372 1.334  -3.135 4.315  C1  A1H7K 18 
A1H7K C2  C17 C 0 1 N N N N N N -17.239 -12.964 64.370 0.415  -2.452 3.300  C2  A1H7K 19 
A1H7K C3  C18 C 0 1 N N N N N N -17.813 -14.327 64.273 1.220  -1.440 2.482  C3  A1H7K 20 
A1H7K O1  O1  O 0 1 N N N N N N -20.262 -13.899 60.793 3.539  -0.459 1.568  O1  A1H7K 21 
A1H7K C9  C19 C 0 1 Y N N N N N -19.450 -18.019 58.840 5.066  -2.501 -2.427 C9  A1H7K 22 
A1H7K N2  N3  N 0 1 Y N N N N N -18.906 -17.554 57.717 6.222  -2.799 -1.875 N2  A1H7K 23 
A1H7K C11 C20 C 0 1 Y N N N N N -18.798 -15.396 58.753 5.572  -1.804 0.169  C11 A1H7K 24 
A1H7K C12 C21 C 0 1 N N N N N N -17.991 -15.804 56.433 7.777  -2.829 -0.065 C12 A1H7K 25 
A1H7K O2  O2  O 0 1 N N N N N N -21.379 -16.625 64.070 0.256  0.837  -1.473 O2  A1H7K 26 
A1H7K N4  N4  N 0 1 N N N N N N -22.623 -14.925 63.307 -0.730 1.859  0.231  N4  A1H7K 27 
A1H7K C14 C22 C 0 1 N N S N N N -23.893 -15.480 63.744 -1.696 2.509  -0.657 C14 A1H7K 28 
A1H7K C16 C23 C 0 1 N N N N N N -24.240 -16.569 61.471 -3.297 0.623  -0.480 C16 A1H7K 29 
A1H7K O3  O3  O 0 1 N N N N N N -23.164 -17.136 61.638 -3.270 0.867  0.708  O3  A1H7K 30 
A1H7K N5  N5  N 0 1 N N N N N N -24.882 -16.649 60.309 -4.066 -0.381 -0.944 N5  A1H7K 31 
A1H7K C18 C24 C 0 1 N N N N N N -24.707 -16.731 57.829 -5.132 -2.558 -0.622 C18 A1H7K 32 
A1H7K C19 C25 C 0 1 Y N N N N N -23.904 -15.541 57.372 -3.829 -3.302 -0.761 C19 A1H7K 33 
A1H7K N6  N6  N 0 1 Y N N N N N -22.488 -13.275 56.546 -1.467 -4.654 -1.016 N6  A1H7K 34 
A1H7K C23 C26 C 0 1 Y N N N N N -24.479 -14.577 56.549 -3.073 -3.198 -1.919 C23 A1H7K 35 
A1H7K O4  O4  O 0 1 N N N N N N -23.666 -19.620 59.253 -6.423 0.574  -0.304 O4  A1H7K 36 
A1H7K N7  N7  N 0 1 N N N N N N -25.854 -19.177 59.069 -7.089 -1.037 1.068  N7  A1H7K 37 
A1H7K C25 C27 C 0 1 N N N N N N -26.363 -20.412 59.623 -8.365 -0.361 1.314  C25 A1H7K 38 
A1H7K C27 C28 C 0 1 Y N N N N N -23.598 -14.420 66.002 -0.275 4.529  -0.876 C27 A1H7K 39 
A1H7K N8  N8  N 0 1 Y N N N N N -22.684 -14.812 68.030 0.121  6.479  0.107  N8  A1H7K 40 
A1H7K C29 C29 C 0 1 Y N N N N N -22.029 -13.716 67.535 1.264  5.742  0.317  C29 A1H7K 41 
A1H7K C30 C30 C 0 1 Y N N N N N -20.986 -12.984 68.092 2.468  6.003  0.964  C30 A1H7K 42 
A1H7K C31 C31 C 0 1 Y N N N N N -20.469 -11.960 67.343 3.447  5.036  1.005  C31 A1H7K 43 
A1H7K C32 C32 C 0 1 Y N N N N N -20.988 -11.657 66.089 3.246  3.799  0.408  C32 A1H7K 44 
A1H7K C33 C33 C 0 1 Y N N N N N -22.008 -12.396 65.526 2.072  3.520  -0.233 C33 A1H7K 45 
A1H7K C34 C34 C 0 1 Y N N N N N -22.550 -13.456 66.245 1.069  4.490  -0.294 C34 A1H7K 46 
A1H7K H1  H1  H 0 1 N N N N N N -18.975 -16.207 62.497 1.933  -0.697 -1.059 H1  A1H7K 47 
A1H7K H3  H3  H 0 1 N N N N N N -19.630 -13.601 65.151 -0.502 -0.241 1.995  H3  A1H7K 48 
A1H7K H4  H4  H 0 1 N N N N N N -19.400 -15.380 65.260 -0.125 -1.507 0.801  H4  A1H7K 49 
A1H7K H5  H5  H 0 1 N N N N N N -20.480 -13.692 63.027 1.596  0.959  1.323  H5  A1H7K 50 
A1H7K H6  H6  H 0 1 N N N N N N -20.155 -17.672 60.824 3.139  -1.596 -2.177 H6  A1H7K 51 
A1H7K H7  H7  H 0 1 N N N N N N -25.084 -14.714 62.109 -3.126 1.928  -2.160 H7  A1H7K 52 
A1H7K H8  H8  H 0 1 N N N N N N -25.766 -16.170 62.911 -1.768 0.794  -1.959 H8  A1H7K 53 
A1H7K H9  H9  H 0 1 N N N N N N -23.179 -17.212 59.245 -4.331 -1.292 0.926  H9  A1H7K 54 
A1H7K H10 H10 H 0 1 N N N N N N -22.072 -16.063 58.371 -3.920 -4.210 1.181  H10 A1H7K 55 
A1H7K H11 H11 H 0 1 N N N N N N -20.893 -14.069 57.612 -1.787 -5.407 0.892  H11 A1H7K 56 
A1H7K H12 H12 H 0 1 N N N N N N -24.228 -12.728 55.559 -1.288 -3.820 -2.910 H12 A1H7K 57 
A1H7K H13 H13 H 0 1 N N N N N N -24.627 -13.561 64.360 -0.208 2.840  -2.179 H13 A1H7K 58 
A1H7K H14 H14 H 0 1 N N N N N N -25.450 -14.963 65.126 -1.666 3.848  -2.344 H14 A1H7K 59 
A1H7K H15 H15 H 0 1 N N N N N N -24.282 -16.064 67.245 -1.766 6.082  -0.902 H15 A1H7K 60 
A1H7K H16 H16 H 0 1 N N N N N N -15.728 -11.724 63.480 2.137  -3.650 3.788  H16 A1H7K 61 
A1H7K H17 H17 H 0 1 N N N N N N -15.316 -13.470 63.558 1.760  -2.385 4.982  H17 A1H7K 62 
A1H7K H18 H18 H 0 1 N N N N N N -16.510 -12.882 62.352 0.760  -3.855 4.898  H18 A1H7K 63 
A1H7K H19 H19 H 0 1 N N N N N N -16.842 -12.818 65.385 -0.011 -3.201 2.633  H19 A1H7K 64 
A1H7K H20 H20 H 0 1 N N N N N N -18.035 -12.229 64.179 -0.388 -1.936 3.827  H20 A1H7K 65 
A1H7K H21 H21 H 0 1 N N N N N N -17.670 -14.671 63.238 2.023  -1.956 1.956  H21 A1H7K 66 
A1H7K H22 H22 H 0 1 N N N N N N -17.243 -14.973 64.956 1.646  -0.690 3.149  H22 A1H7K 67 
A1H7K H23 H23 H 0 1 N N N N N N -19.711 -19.066 58.884 4.879  -2.780 -3.454 H23 A1H7K 68 
A1H7K H24 H24 H 0 1 N N N N N N -18.534 -14.351 58.679 5.802  -1.545 1.192  H24 A1H7K 69 
A1H7K H26 H26 H 0 1 N N N N N N -22.621 -14.102 62.738 -0.745 2.043  1.184  H26 A1H7K 70 
A1H7K H27 H27 H 0 1 N N N N N N -23.712 -16.460 64.209 -2.392 3.103  -0.064 H27 A1H7K 71 
A1H7K H28 H28 H 0 1 N N N N N N -25.791 -16.243 60.215 -4.088 -0.576 -1.895 H28 A1H7K 72 
A1H7K H29 H29 H 0 1 N N N N N N -25.759 -16.420 57.918 -5.803 -3.120 0.029  H29 A1H7K 73 
A1H7K H30 H30 H 0 1 N N N N N N -24.620 -17.517 57.064 -5.591 -2.442 -1.604 H30 A1H7K 74 
A1H7K H31 H31 H 0 1 N N N N N N -25.495 -14.697 56.202 -3.408 -2.578 -2.737 H31 A1H7K 75 
A1H7K H32 H32 H 0 1 N N N N N N -26.480 -18.577 58.571 -6.897 -1.883 1.502  H32 A1H7K 76 
A1H7K H33 H33 H 0 1 N N N N N N -27.435 -20.504 59.393 -8.178 0.622  1.747  H33 A1H7K 77 
A1H7K H34 H34 H 0 1 N N N N N N -25.820 -21.262 59.184 -8.904 -0.248 0.374  H34 A1H7K 78 
A1H7K H35 H35 H 0 1 N N N N N N -26.221 -20.410 60.714 -8.963 -0.954 2.006  H35 A1H7K 79 
A1H7K H36 H36 H 0 1 N N N N N N -22.510 -15.243 68.915 -0.021 7.388  0.416  H36 A1H7K 80 
A1H7K H37 H37 H 0 1 N N N N N N -20.600 -13.213 69.074 2.634  6.963  1.431  H37 A1H7K 81 
A1H7K H38 H38 H 0 1 N N N N N N -19.646 -11.379 67.732 4.381  5.241  1.508  H38 A1H7K 82 
A1H7K H39 H39 H 0 1 N N N N N N -20.581 -10.820 65.541 4.024  3.051  0.449  H39 A1H7K 83 
A1H7K H40 H40 H 0 1 N N N N N N -22.380 -12.155 64.541 1.922  2.556  -0.696 H40 A1H7K 84 
# 
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 
A1H7K N3  C12 TRIP N N 1  
A1H7K C22 N6  DOUB Y N 2  
A1H7K C22 C23 SING Y N 3  
A1H7K C12 C10 SING N N 4  
A1H7K N6  C21 SING Y N 5  
A1H7K C23 C19 DOUB Y N 6  
A1H7K C21 C20 DOUB Y N 7  
A1H7K C19 C20 SING Y N 8  
A1H7K C19 C18 SING N N 9  
A1H7K C10 N2  DOUB Y N 10 
A1H7K C10 C11 SING Y N 11 
A1H7K N2  C9  SING Y N 12 
A1H7K C18 C17 SING N N 13 
A1H7K C11 C7  DOUB Y N 14 
A1H7K C9  C8  DOUB Y N 15 
A1H7K N7  C24 SING N N 16 
A1H7K N7  C25 SING N N 17 
A1H7K C17 C24 SING N N 18 
A1H7K C17 N5  SING N N 19 
A1H7K C24 O4  DOUB N N 20 
A1H7K C7  C8  SING Y N 21 
A1H7K C7  C6  SING N N 22 
A1H7K N5  C16 SING N N 23 
A1H7K O1  C6  DOUB N N 24 
A1H7K C6  N1  SING N N 25 
A1H7K C16 O3  DOUB N N 26 
A1H7K C16 C15 SING N N 27 
A1H7K N1  C5  SING N N 28 
A1H7K C15 C14 SING N N 29 
A1H7K N4  C13 SING N N 30 
A1H7K N4  C14 SING N N 31 
A1H7K C1  C2  SING N N 32 
A1H7K C5  C13 SING N N 33 
A1H7K C5  C4  SING N N 34 
A1H7K C13 O2  DOUB N N 35 
A1H7K C14 C26 SING N N 36 
A1H7K C3  C2  SING N N 37 
A1H7K C3  C4  SING N N 38 
A1H7K C26 C27 SING N N 39 
A1H7K C33 C32 DOUB Y N 40 
A1H7K C33 C34 SING Y N 41 
A1H7K C27 C34 SING Y N 42 
A1H7K C27 C28 DOUB Y N 43 
A1H7K C32 C31 SING Y N 44 
A1H7K C34 C29 DOUB Y N 45 
A1H7K C28 N8  SING Y N 46 
A1H7K C31 C30 DOUB Y N 47 
A1H7K C29 N8  SING Y N 48 
A1H7K C29 C30 SING Y N 49 
A1H7K N1  H1  SING N N 50 
A1H7K C4  H3  SING N N 51 
A1H7K C4  H4  SING N N 52 
A1H7K C5  H5  SING N N 53 
A1H7K C8  H6  SING N N 54 
A1H7K C15 H7  SING N N 55 
A1H7K C15 H8  SING N N 56 
A1H7K C17 H9  SING N N 57 
A1H7K C20 H10 SING N N 58 
A1H7K C21 H11 SING N N 59 
A1H7K C22 H12 SING N N 60 
A1H7K C26 H13 SING N N 61 
A1H7K C26 H14 SING N N 62 
A1H7K C28 H15 SING N N 63 
A1H7K C1  H16 SING N N 64 
A1H7K C1  H17 SING N N 65 
A1H7K C1  H18 SING N N 66 
A1H7K C2  H19 SING N N 67 
A1H7K C2  H20 SING N N 68 
A1H7K C3  H21 SING N N 69 
A1H7K C3  H22 SING N N 70 
A1H7K C9  H23 SING N N 71 
A1H7K C11 H24 SING N N 72 
A1H7K N4  H26 SING N N 73 
A1H7K C14 H27 SING N N 74 
A1H7K N5  H28 SING N N 75 
A1H7K C18 H29 SING N N 76 
A1H7K C18 H30 SING N N 77 
A1H7K C23 H31 SING N N 78 
A1H7K N7  H32 SING N N 79 
A1H7K C25 H33 SING N N 80 
A1H7K C25 H34 SING N N 81 
A1H7K C25 H35 SING N N 82 
A1H7K N8  H36 SING N N 83 
A1H7K C30 H37 SING N N 84 
A1H7K C31 H38 SING N N 85 
A1H7K C32 H39 SING N N 86 
A1H7K C33 H40 SING N N 87 
# 
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 
A1H7K InChI            InChI                1.06  "InChI=1S/C34H38N8O4/c1-3-4-8-29(42-32(44)23-12-15-38-26(17-23)20-35)34(46)40-25(18-24-21-39-28-9-6-5-7-27(24)28)19-31(43)41-30(33(45)36-2)16-22-10-13-37-14-11-22/h5-7,9-15,17,21,25,29-30,39H,3-4,8,16,18-19H2,1-2H3,(H,36,45)(H,40,46)(H,41,43)(H,42,44)/t25-,29+,30+/m0/s1" 
A1H7K InChIKey         InChI                1.06  YMPYNXUJQAKPAW-AWJLRTIGSA-N                                                                                                                                                                                                                                                     
A1H7K SMILES_CANONICAL CACTVS               3.385 "CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)C(=O)N[C@H](CC(=O)N[C@H](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4ccccc34"                                                                                                                                                                                   
A1H7K SMILES           CACTVS               3.385 "CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH](CC(=O)N[CH](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4ccccc34"                                                                                                                                                                                       
A1H7K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](Cc3ccncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N"                                                                                                                                                                                   
A1H7K SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N"                                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H7K 
_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        "2-cyano-~{N}-[(2~{R})-1-[[(2~{S})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-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 
A1H7K "Create component"   2024-04-03 PDBE 
A1H7K "Initial release"    2024-09-04 RCSB 
A1H7K "Obsolete component" 2024-09-04 PDBE 
A1H7K "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H7K 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C12 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
