data_A1I4W
# 
_chem_comp.id                                    A1I4W 
_chem_comp.name                                  "(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-[2-[2-(2-hydroxyethyloxy)ethoxy]phenyl]propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H47 N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-27 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        609.756 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4W 
_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        9Q9R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I4W N1  N1  N 0 1 N N N N N N -7.622  -2.209 -7.964  -4.940 -0.116 2.880  N1  A1I4W 1  
A1I4W N3  N2  N 0 1 N N N N N N -6.661  1.305  -8.229  -3.287 0.304  -0.393 N3  A1I4W 2  
A1I4W C4  C1  C 0 1 N N N N N N -4.909  -0.446 -8.209  -5.146 1.645  0.460  C4  A1I4W 3  
A1I4W C5  C2  C 0 1 Y N N N N N -3.926  0.703  -8.264  -4.713 2.870  -0.305 C5  A1I4W 4  
A1I4W C6  C3  C 0 1 Y N N N N N -3.363  1.241  -7.108  -4.611 2.844  -1.687 C6  A1I4W 5  
A1I4W C7  C4  C 0 1 Y N N N N N -2.457  2.280  -7.218  -4.212 3.986  -2.354 C7  A1I4W 6  
A1I4W C8  C5  C 0 1 Y N N N N N -2.596  2.287  -9.495  -4.015 5.151  -0.377 C8  A1I4W 7  
A1I4W C10 C6  C 0 1 N N N N N N -7.224  2.113  -9.138  -1.976 -0.006 -0.397 C10 A1I4W 8  
A1I4W C13 C7  C 0 1 N N S N N N -5.808  4.443  -7.451  -0.372 -2.713 -1.237 C13 A1I4W 9  
A1I4W C15 C8  C 0 1 N N N N N N -4.042  5.469  -5.962  1.177  -4.668 -1.383 C15 A1I4W 10 
A1I4W C17 C9  C 0 1 N N N N N N -2.184  6.860  -6.954  0.254  -6.982 -1.574 C17 A1I4W 11 
A1I4W C20 C10 C 0 1 N N N N N N -6.913  4.192  -6.421  0.740  -1.730 -1.680 C20 A1I4W 12 
A1I4W C21 C11 C 0 1 N N N N N N -9.139  3.148  -6.635  0.803  0.764  -1.388 C21 A1I4W 13 
A1I4W C22 C12 C 0 1 N N N N N N -10.217 2.469  -7.445  2.308  0.756  -1.307 C22 A1I4W 14 
A1I4W C24 C13 C 0 1 Y N N N N N -12.803 2.084  -7.501  4.309  2.166  -0.910 C24 A1I4W 15 
A1I4W C26 C14 C 0 1 Y N N N N N -13.846 1.325  -9.538  6.524  2.451  -1.774 C26 A1I4W 16 
A1I4W C28 C15 C 0 1 Y N N N N N -15.227 1.963  -7.676  6.210  1.842  0.521  C28 A1I4W 17 
A1I4W C1  C16 C 0 1 N N N N N N -7.115  -2.830 -9.170  -5.353 -1.242 3.721  C1  A1I4W 18 
A1I4W C2  C17 C 0 1 N N N N N N -7.250  -1.004 -7.533  -4.336 -0.345 1.697  C2  A1I4W 19 
A1I4W O1  O1  O 0 1 N N N N N N -7.562  -0.598 -6.410  -4.129 -1.483 1.331  O1  A1I4W 20 
A1I4W C3  C18 C 0 1 N N S N N N -6.393  -0.114 -8.446  -3.917 0.813  0.828  C3  A1I4W 21 
A1I4W N2  N3  N 0 1 Y N N N N N -2.064  2.806  -8.387  -3.929 5.090  -1.691 N2  A1I4W 22 
A1I4W C9  C19 C 0 1 Y N N N N N -3.502  1.246  -9.480  -4.413 4.050  0.357  C9  A1I4W 23 
A1I4W O2  O2  O 0 1 N N N N N N -7.355  1.813  -10.324 -1.316 0.136  0.611  O2  A1I4W 24 
A1I4W C11 C20 C 0 1 N N S N N N -7.688  3.483  -8.637  -1.329 -0.529 -1.654 C11 A1I4W 25 
A1I4W C12 C21 C 0 1 N N N N N N -6.573  4.524  -8.782  -1.639 -2.031 -1.818 C12 A1I4W 26 
A1I4W C14 C22 C 0 1 N N N N N N -4.890  5.632  -7.222  -0.160 -4.095 -1.858 C14 A1I4W 27 
A1I4W C16 C23 C 0 1 N N N N N N -3.057  6.615  -5.738  1.389  -6.051 -2.004 C16 A1I4W 28 
A1I4W C18 C24 C 0 1 N N N N N N -3.026  7.066  -8.198  -1.084 -6.409 -2.049 C18 A1I4W 29 
A1I4W C19 C25 C 0 1 N N N N N N -3.988  5.902  -8.426  -1.295 -5.027 -1.428 C19 A1I4W 30 
A1I4W N4  N4  N 0 1 N N N N N N -7.985  3.548  -7.199  0.132  -0.392 -1.558 N4  A1I4W 31 
A1I4W O3  O3  O 0 1 N N N N N N -9.310  3.365  -5.441  0.197  1.810  -1.300 O3  A1I4W 32 
A1I4W C23 C26 C 0 1 N N S N N N -11.565 2.436  -6.690  2.816  2.186  -1.114 C23 A1I4W 33 
A1I4W N5  N5  N 0 1 N N N N N N -11.457 1.573  -5.508  2.495  2.985  -2.305 N5  A1I4W 34 
A1I4W C25 C27 C 0 1 Y N N N N N -12.706 1.618  -8.809  5.154  2.464  -1.962 C25 A1I4W 35 
A1I4W C27 C28 C 0 1 Y N N N N N -15.095 1.505  -8.973  7.051  2.141  -0.534 C27 A1I4W 36 
A1I4W C29 C29 C 0 1 Y N N N N N -14.085 2.257  -6.950  4.836  1.855  0.335  C29 A1I4W 37 
A1I4W O4  O4  O 0 1 N N N N N N -14.104 2.716  -5.664  4.006  1.562  1.371  O4  A1I4W 38 
A1I4W C30 C30 C 0 1 N N N N N N -15.316 3.203  -5.075  4.618  1.250  2.624  C30 A1I4W 39 
A1I4W C31 C31 C 0 1 N N N N N N -15.036 3.503  -3.632  3.534  0.951  3.661  C31 A1I4W 40 
A1I4W O5  O5  O 0 1 N N N N N N -14.262 2.467  -3.021  2.826  -0.231 3.282  O5  A1I4W 41 
A1I4W C32 C32 C 0 1 N N N N N N -13.480 2.913  -1.911  1.785  -0.601 4.188  C32 A1I4W 42 
A1I4W C33 C33 C 0 1 N N N N N N -13.843 2.144  -0.656  1.099  -1.873 3.685  C33 A1I4W 43 
A1I4W O6  O6  O 0 1 N N N N N N -14.319 2.984  0.400   2.028  -2.958 3.713  O6  A1I4W 44 
A1I4W H4  H1  H 0 1 N N N N N N -8.292  -2.715 -7.421  -5.105 0.794  3.172  H4  A1I4W 45 
A1I4W H12 H2  H 0 1 N N N N N N -6.408  1.699  -7.345  -3.815 0.191  -1.199 H12 A1I4W 46 
A1I4W H6  H3  H 0 1 N N N N N N -4.827  -0.904 -7.212  -5.665 1.949  1.370  H6  A1I4W 47 
A1I4W H7  H4  H 0 1 N N N N N N -4.607  -1.177 -8.974  -5.817 1.049  -0.158 H7  A1I4W 48 
A1I4W H8  H5  H 0 1 N N N N N N -3.631  0.851  -6.137  -4.841 1.942  -2.235 H8  A1I4W 49 
A1I4W H9  H6  H 0 1 N N N N N N -2.042  2.692  -6.310  -4.130 3.974  -3.431 H9  A1I4W 50 
A1I4W H10 H7  H 0 1 N N N N N N -2.304  2.701  -10.449 -3.779 6.075  0.131  H10 A1I4W 51 
A1I4W H16 H8  H 0 1 N N N N N N -5.180  3.541  -7.487  -0.426 -2.779 -0.151 H16 A1I4W 52 
A1I4W H19 H9  H 0 1 N N N N N N -4.715  5.414  -5.094  1.986  -4.005 -1.689 H19 A1I4W 53 
A1I4W H18 H10 H 0 1 N N N N N N -3.473  4.532  -6.044  1.170  -4.755 -0.297 H18 A1I4W 54 
A1I4W H22 H11 H 0 1 N N N N N N -1.572  7.758  -6.782  0.404  -7.967 -2.016 H22 A1I4W 55 
A1I4W H23 H12 H 0 1 N N N N N N -1.526  5.991  -7.105  0.246  -7.069 -0.488 H23 A1I4W 56 
A1I4W H28 H13 H 0 1 N N N N N N -6.557  3.527  -5.620  1.605  -1.814 -1.022 H28 A1I4W 57 
A1I4W H29 H14 H 0 1 N N N N N N -7.262  5.139  -5.983  1.028  -1.923 -2.713 H29 A1I4W 58 
A1I4W H30 H15 H 0 1 N N N N N N -10.351 3.016  -8.390  2.624  0.142  -0.463 H30 A1I4W 59 
A1I4W H31 H16 H 0 1 N N N N N N -9.904  1.437  -7.661  2.720  0.346  -2.229 H31 A1I4W 60 
A1I4W H36 H17 H 0 1 N N N N N N -13.760 0.955  -10.549 7.183  2.684  -2.597 H36 A1I4W 61 
A1I4W H38 H18 H 0 1 N N N N N N -16.205 2.090  -7.236  6.623  1.600  1.489  H38 A1I4W 62 
A1I4W H1  H19 H 0 1 N N N N N N -7.581  -3.818 -9.298  -6.066 -1.861 3.176  H1  A1I4W 63 
A1I4W H2  H20 H 0 1 N N N N N N -7.355  -2.197 -10.037 -4.479 -1.840 3.983  H2  A1I4W 64 
A1I4W H3  H21 H 0 1 N N N N N N -6.024  -2.946 -9.092  -5.820 -0.864 4.630  H3  A1I4W 65 
A1I4W H5  H22 H 0 1 N N N N N N -6.634  -0.367 -9.489  -3.205 1.435  1.371  H5  A1I4W 66 
A1I4W H11 H23 H 0 1 N N N N N N -3.884  0.850  -10.409 -4.486 4.108  1.433  H11 A1I4W 67 
A1I4W H13 H24 H 0 1 N N N N N N -8.564  3.805  -9.219  -1.699 0.023  -2.518 H13 A1I4W 68 
A1I4W H15 H25 H 0 1 N N N N N N -5.914  4.275  -9.627  -1.767 -2.286 -2.870 H15 A1I4W 69 
A1I4W H14 H26 H 0 1 N N N N N N -6.994  5.529  -8.930  -2.523 -2.308 -1.243 H14 A1I4W 70 
A1I4W H17 H27 H 0 1 N N N N N N -5.525  6.519  -7.080  -0.153 -4.009 -2.945 H17 A1I4W 71 
A1I4W H20 H28 H 0 1 N N N N N N -3.623  7.532  -5.517  1.396  -5.964 -3.091 H20 A1I4W 72 
A1I4W H21 H29 H 0 1 N N N N N N -2.412  6.367  -4.882  2.341  -6.459 -1.666 H21 A1I4W 73 
A1I4W H24 H30 H 0 1 N N N N N N -3.608  7.993  -8.086  -1.076 -6.322 -3.135 H24 A1I4W 74 
A1I4W H25 H31 H 0 1 N N N N N N -2.360  7.154  -9.069  -1.892 -7.073 -1.743 H25 A1I4W 75 
A1I4W H27 H32 H 0 1 N N N N N N -4.622  6.135  -9.294  -1.303 -5.114 -0.342 H27 A1I4W 76 
A1I4W H26 H33 H 0 1 N N N N N N -3.400  4.996  -8.634  -2.248 -4.619 -1.767 H26 A1I4W 77 
A1I4W H32 H34 H 0 1 N N N N N N -11.725 3.459  -6.319  2.336  2.628  -0.241 H32 A1I4W 78 
A1I4W H34 H35 H 0 1 N N N N N N -12.333 1.557  -5.025  2.762  3.949  -2.177 H34 A1I4W 79 
A1I4W H33 H36 H 0 1 N N N N N N -11.217 0.645  -5.794  2.929  2.596  -3.129 H33 A1I4W 80 
A1I4W H35 H38 H 0 1 N N N N N N -11.733 1.484  -9.259  4.745  2.706  -2.931 H35 A1I4W 81 
A1I4W H37 H39 H 0 1 N N N N N N -15.979 1.285  -9.553  8.122  2.131  -0.390 H37 A1I4W 82 
A1I4W H39 H40 H 0 1 N N N N N N -15.642 4.118  -5.591  5.261  0.377  2.507  H39 A1I4W 83 
A1I4W H40 H41 H 0 1 N N N N N N -16.103 2.439  -5.152  5.215  2.099  2.958  H40 A1I4W 84 
A1I4W H41 H42 H 0 1 N N N N N N -14.481 4.450  -3.565  3.996  0.800  4.637  H41 A1I4W 85 
A1I4W H42 H43 H 0 1 N N N N N N -15.991 3.599  -3.095  2.839  1.789  3.713  H42 A1I4W 86 
A1I4W H43 H44 H 0 1 N N N N N N -12.414 2.757  -2.134  2.211  -0.784 5.175  H43 A1I4W 87 
A1I4W H44 H45 H 0 1 N N N N N N -13.667 3.984  -1.745  1.054  0.205  4.251  H44 A1I4W 88 
A1I4W H45 H46 H 0 1 N N N N N N -14.630 1.417  -0.906  0.250  -2.106 4.327  H45 A1I4W 89 
A1I4W H46 H47 H 0 1 N N N N N N -12.949 1.610  -0.302  0.751  -1.719 2.664  H46 A1I4W 90 
A1I4W H47 H48 H 0 1 N N N N N N -14.530 2.452  1.158   1.661  -3.799 3.407  H47 A1I4W 91 
# 
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 
A1I4W C1  N1  SING N N 1  
A1I4W N1  C2  SING N N 2  
A1I4W C2  O1  DOUB N N 3  
A1I4W C2  C3  SING N N 4  
A1I4W C3  C4  SING N N 5  
A1I4W C4  C5  SING N N 6  
A1I4W C5  C6  DOUB Y N 7  
A1I4W C6  C7  SING Y N 8  
A1I4W C7  N2  DOUB Y N 9  
A1I4W N2  C8  SING Y N 10 
A1I4W C8  C9  DOUB Y N 11 
A1I4W C3  N3  SING N N 12 
A1I4W N3  C10 SING N N 13 
A1I4W C10 O2  DOUB N N 14 
A1I4W C10 C11 SING N N 15 
A1I4W C11 C12 SING N N 16 
A1I4W C12 C13 SING N N 17 
A1I4W C13 C14 SING N N 18 
A1I4W C14 C15 SING N N 19 
A1I4W C15 C16 SING N N 20 
A1I4W C16 C17 SING N N 21 
A1I4W C17 C18 SING N N 22 
A1I4W C18 C19 SING N N 23 
A1I4W C13 C20 SING N N 24 
A1I4W C20 N4  SING N N 25 
A1I4W N4  C21 SING N N 26 
A1I4W C21 O3  DOUB N N 27 
A1I4W C21 C22 SING N N 28 
A1I4W C22 C23 SING N N 29 
A1I4W C23 N5  SING N N 30 
A1I4W C23 C24 SING N N 31 
A1I4W C24 C25 DOUB Y N 32 
A1I4W C25 C26 SING Y N 33 
A1I4W C26 C27 DOUB Y N 34 
A1I4W C27 C28 SING Y N 35 
A1I4W C28 C29 DOUB Y N 36 
A1I4W C29 O4  SING N N 37 
A1I4W O4  C30 SING N N 38 
A1I4W C30 C31 SING N N 39 
A1I4W C31 O5  SING N N 40 
A1I4W O5  C32 SING N N 41 
A1I4W C32 C33 SING N N 42 
A1I4W C33 O6  SING N N 43 
A1I4W C5  C9  SING Y N 44 
A1I4W C11 N4  SING N N 45 
A1I4W C24 C29 SING Y N 46 
A1I4W C14 C19 SING N N 47 
A1I4W N1  H4  SING N N 48 
A1I4W N3  H12 SING N N 49 
A1I4W C4  H6  SING N N 50 
A1I4W C4  H7  SING N N 51 
A1I4W C6  H8  SING N N 52 
A1I4W C7  H9  SING N N 53 
A1I4W C8  H10 SING N N 54 
A1I4W C13 H16 SING N N 55 
A1I4W C15 H19 SING N N 56 
A1I4W C15 H18 SING N N 57 
A1I4W C17 H22 SING N N 58 
A1I4W C17 H23 SING N N 59 
A1I4W C20 H28 SING N N 60 
A1I4W C20 H29 SING N N 61 
A1I4W C22 H30 SING N N 62 
A1I4W C22 H31 SING N N 63 
A1I4W C26 H36 SING N N 64 
A1I4W C28 H38 SING N N 65 
A1I4W C1  H1  SING N N 66 
A1I4W C1  H2  SING N N 67 
A1I4W C1  H3  SING N N 68 
A1I4W C3  H5  SING N N 69 
A1I4W C9  H11 SING N N 70 
A1I4W C11 H13 SING N N 71 
A1I4W C12 H15 SING N N 72 
A1I4W C12 H14 SING N N 73 
A1I4W C14 H17 SING N N 74 
A1I4W C16 H20 SING N N 75 
A1I4W C16 H21 SING N N 76 
A1I4W C18 H24 SING N N 77 
A1I4W C18 H25 SING N N 78 
A1I4W C19 H27 SING N N 79 
A1I4W C19 H26 SING N N 80 
A1I4W C23 H32 SING N N 81 
A1I4W N5  H34 SING N N 82 
A1I4W N5  H33 SING N N 83 
A1I4W C25 H35 SING N N 84 
A1I4W C27 H37 SING N N 85 
A1I4W C30 H39 SING N N 86 
A1I4W C30 H40 SING N N 87 
A1I4W C31 H41 SING N N 88 
A1I4W C31 H42 SING N N 89 
A1I4W C32 H43 SING N N 90 
A1I4W C32 H44 SING N N 91 
A1I4W C33 H45 SING N N 92 
A1I4W C33 H46 SING N N 93 
A1I4W O6  H47 SING N N 94 
# 
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 
A1I4W InChI            InChI                1.06  "InChI=1S/C33H47N5O6/c1-35-32(41)28(19-23-11-13-36-14-12-23)37-33(42)29-20-25(24-7-3-2-4-8-24)22-38(29)31(40)21-27(34)26-9-5-6-10-30(26)44-18-17-43-16-15-39/h5-6,9-14,24-25,27-29,39H,2-4,7-8,15-22,34H2,1H3,(H,35,41)(H,37,42)/t25-,27+,28+,29+/m1/s1" 
A1I4W InChIKey         InChI                1.06  GDZUYXCMNWYMAG-ZIZDPRJYSA-N                                                                                                                                                                                                                              
A1I4W SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3ccccc3OCCOCCO)C4CCCCC4"                                                                                                                                                                   
A1I4W SMILES           CACTVS               3.385 "CNC(=O)[CH](Cc1ccncc1)NC(=O)[CH]2C[CH](CN2C(=O)C[CH](N)c3ccccc3OCCOCCO)C4CCCCC4"                                                                                                                                                                        
A1I4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@@H](c3ccccc3OCCOCCO)N)C4CCCCC4"                                                                                                                                                                  
A1I4W SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)C(Cc1ccncc1)NC(=O)C2CC(CN2C(=O)CC(c3ccccc3OCCOCCO)N)C4CCCCC4"                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I4W 
_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~{S},4~{S})-1-[(3~{S})-3-azanyl-3-[2-[2-(2-hydroxyethyloxy)ethoxy]phenyl]propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-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 
A1I4W "Create component" 2025-02-27 PDBE 
A1I4W "Initial release"  2025-10-08 RCSB 
# 
