data_A1I4X
# 
_chem_comp.id                                    A1I4X 
_chem_comp.name                                  "(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)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                               "C30 H41 N5 O4" 
_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                        535.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4X 
_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        9Q9P 
_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 
A1I4X N1  N1  N 0 1 N N N N N N -8.079  -0.871 -6.911  -4.993 0.193  2.841  N1  A1I4X 1  
A1I4X N3  N2  N 0 1 N N N N N N -6.811  1.331  -7.940  -2.965 0.262  -0.241 N3  A1I4X 2  
A1I4X C4  C1  C 0 1 N N N N N N -4.875  -0.120 -7.459  -4.854 1.730  0.268  C4  A1I4X 3  
A1I4X C5  C2  C 0 1 Y N N N N N -3.854  0.901  -7.888  -4.289 2.865  -0.545 C5  A1I4X 4  
A1I4X C6  C3  C 0 1 Y N N N N N -3.031  1.536  -6.961  -4.032 2.710  -1.899 C6  A1I4X 5  
A1I4X C7  C4  C 0 1 Y N N N N N -2.089  2.445  -7.406  -3.514 3.773  -2.613 C7  A1I4X 6  
A1I4X C8  C5  C 0 1 Y N N N N N -2.721  2.174  -9.575  -3.496 5.109  -0.737 C8  A1I4X 7  
A1I4X C10 C6  C 0 1 N N N N N N -7.204  2.150  -8.915  -1.675 -0.085 -0.065 C10 A1I4X 8  
A1I4X C13 C7  C 0 1 N N S N N N -5.703  4.539  -7.354  -0.095 -2.905 -0.471 C13 A1I4X 9  
A1I4X C15 C8  C 0 1 N N N N N N -3.861  5.968  -8.272  -1.082 -5.198 -0.564 C15 A1I4X 10 
A1I4X C17 C9  C 0 1 N N N N N N -2.886  7.692  -6.702  0.394  -7.203 -0.356 C17 A1I4X 11 
A1I4X C20 C10 C 0 1 N N N N N N -6.791  4.319  -6.300  1.098  -1.999 -0.866 C20 A1I4X 12 
A1I4X C21 C11 C 0 1 N N N N N N -9.035  3.343  -6.442  1.227  0.507  -0.789 C21 A1I4X 13 
A1I4X C22 C12 C 0 1 N N N N N N -10.119 2.611  -7.195  2.712  0.463  -0.533 C22 A1I4X 14 
A1I4X C24 C13 C 0 1 Y N N N N N -12.669 2.191  -7.144  4.709  1.844  -0.032 C24 A1I4X 15 
A1I4X C26 C14 C 0 1 Y N N N N N -13.693 1.248  -9.116  7.017  1.983  -0.653 C26 A1I4X 16 
A1I4X C28 C15 C 0 1 Y N N N N N -15.080 1.943  -7.279  6.422  1.598  1.634  C28 A1I4X 17 
A1I4X C1  C16 C 0 1 N N N N N N -7.831  -0.216 -5.635  -5.543 -0.838 3.725  C1  A1I4X 18 
A1I4X C2  C17 C 0 1 N N N N N N -7.118  -1.123 -7.796  -4.268 -0.161 1.761  C2  A1I4X 19 
A1I4X O1  O1  O 0 1 N N N N N N -6.965  -2.218 -8.333  -4.067 -1.334 1.524  O1  A1I4X 20 
A1I4X C3  C18 C 0 1 N N S N N N -6.210  0.030  -8.192  -3.708 0.899  0.849  C3  A1I4X 21 
A1I4X N2  N3  N 0 1 Y N N N N N -1.924  2.774  -8.690  -3.264 4.925  -2.022 N2  A1I4X 22 
A1I4X C9  C19 C 0 1 Y N N N N N -3.680  1.244  -9.227  -4.018 4.093  0.040  C9  A1I4X 23 
A1I4X O2  O2  O 0 1 N N N N N N -7.193  1.833  -10.105 -1.129 0.129  0.996  O2  A1I4X 24 
A1I4X C11 C20 C 0 1 N N S N N N -7.614  3.557  -8.483  -0.911 -0.740 -1.187 C11 A1I4X 25 
A1I4X C12 C21 C 0 1 N N N N N N -6.469  4.561  -8.687  -1.260 -2.242 -1.253 C12 A1I4X 26 
A1I4X C14 C22 C 0 1 N N N N N N -4.823  5.751  -7.111  0.131  -4.344 -0.939 C14 A1I4X 27 
A1I4X C16 C23 C 0 1 N N N N N N -2.646  6.821  -7.920  -0.857 -6.637 -1.032 C16 A1I4X 28 
A1I4X C18 C24 C 0 1 N N N N N N -3.232  6.886  -5.465  1.607  -6.349 -0.731 C18 A1I4X 29 
A1I4X C19 C25 C 0 1 N N N N N N -4.078  5.657  -5.780  1.381  -4.910 -0.263 C19 A1I4X 30 
A1I4X N4  N4  N 0 1 N N N N N N -7.883  3.682  -7.048  0.534  -0.639 -0.934 N4  A1I4X 31 
A1I4X O3  O3  O 0 1 N N N N N N -9.190  3.654  -5.256  0.657  1.575  -0.865 O3  A1I4X 32 
A1I4X C23 C26 C 0 1 N N S N N N -11.425 2.605  -6.375  3.251  1.890  -0.409 C23 A1I4X 33 
A1I4X N5  N5  N 0 1 N N N N N N -11.213 1.790  -5.169  3.099  2.584  -1.695 N5  A1I4X 34 
A1I4X C25 C27 C 0 1 Y N N N N N -12.563 1.630  -8.416  5.679  2.019  -1.000 C25 A1I4X 35 
A1I4X C27 C28 C 0 1 Y N N N N N -14.942 1.410  -8.546  7.388  1.773  0.662  C27 A1I4X 36 
A1I4X C29 C29 C 0 1 Y N N N N N -13.948 2.338  -6.581  5.078  1.633  1.289  C29 A1I4X 37 
A1I4X O4  O4  O 0 1 N N N N N N -13.976 2.875  -5.318  4.126  1.462  2.243  O4  A1I4X 38 
A1I4X C30 C30 C 0 1 N N N N N N -15.121 3.616  -4.903  4.579  1.249  3.581  C30 A1I4X 39 
A1I4X H4  H1  H 0 1 N N N N N N -9.015  -1.144 -7.133  -5.154 1.131  3.031  H4  A1I4X 40 
A1I4X H12 H2  H 0 1 N N N N N N -6.935  1.624  -6.992  -3.402 0.090  -1.090 H12 A1I4X 41 
A1I4X H6  H3  H 0 1 N N N N N N -5.053  -0.007 -6.379  -5.459 2.132  1.081  H6  A1I4X 42 
A1I4X H7  H4  H 0 1 N N N N N N -4.474  -1.124 -7.661  -5.473 1.099  -0.369 H7  A1I4X 43 
A1I4X H8  H5  H 0 1 N N N N N N -3.128  1.321  -5.907  -4.234 1.768  -2.389 H8  A1I4X 44 
A1I4X H9  H6  H 0 1 N N N N N N -1.450  2.916  -6.674  -3.311 3.660  -3.668 H9  A1I4X 45 
A1I4X H10 H7  H 0 1 N N N N N N -2.610  2.429  -10.619 -3.282 6.068  -0.288 H10 A1I4X 46 
A1I4X H16 H8  H 0 1 N N N N N N -5.057  3.649  -7.357  -0.274 -2.869 0.603  H16 A1I4X 47 
A1I4X H19 H9  H 0 1 N N N N N N -3.506  4.985  -8.615  -1.216 -5.184 0.518  H19 A1I4X 48 
A1I4X H18 H10 H 0 1 N N N N N N -4.408  6.465  -9.086  -1.973 -4.795 -1.046 H18 A1I4X 49 
A1I4X H22 H11 H 0 1 N N N N N N -1.974  8.273  -6.500  0.260  -7.189 0.726  H22 A1I4X 50 
A1I4X H23 H12 H 0 1 N N N N N N -3.718  8.379  -6.919  0.555  -8.228 -0.689 H23 A1I4X 51 
A1I4X H28 H13 H 0 1 N N N N N N -6.430  3.660  -5.497  1.879  -2.048 -0.107 H28 A1I4X 52 
A1I4X H29 H14 H 0 1 N N N N N N -7.118  5.277  -5.869  1.494  -2.295 -1.837 H29 A1I4X 53 
A1I4X H30 H15 H 0 1 N N N N N N -10.296 3.114  -8.157  2.905  -0.080 0.392  H30 A1I4X 54 
A1I4X H31 H16 H 0 1 N N N N N N -9.799  1.574  -7.376  3.208  -0.043 -1.361 H31 A1I4X 55 
A1I4X H36 H17 H 0 1 N N N N N N -13.600 0.824  -10.105 7.774  2.120  -1.411 H36 A1I4X 56 
A1I4X H38 H18 H 0 1 N N N N N N -16.059 2.051  -6.836  6.712  1.434  2.661  H38 A1I4X 57 
A1I4X H1  H19 H 0 1 N N N N N N -8.777  -0.120 -5.082  -6.095 -0.364 4.536  H1  A1I4X 58 
A1I4X H2  H20 H 0 1 N N N N N N -7.121  -0.816 -5.047  -6.214 -1.483 3.157  H2  A1I4X 59 
A1I4X H3  H21 H 0 1 N N N N N N -7.407  0.783  -5.812  -4.730 -1.434 4.138  H3  A1I4X 60 
A1I4X H5  H22 H 0 1 N N N N N N -6.009  -0.058 -9.270  -3.039 1.548  1.414  H5  A1I4X 61 
A1I4X H11 H23 H 0 1 N N N N N N -4.292  0.785  -9.989  -4.210 4.251  1.091  H11 A1I4X 62 
A1I4X H13 H24 H 0 1 N N N N N N -8.490  3.879  -9.066  -1.158 -0.260 -2.134 H13 A1I4X 63 
A1I4X H15 H25 H 0 1 N N N N N N -5.818  4.246  -9.516  -1.278 -2.589 -2.286 H15 A1I4X 64 
A1I4X H14 H26 H 0 1 N N N N N N -6.864  5.567  -8.893  -2.214 -2.438 -0.763 H14 A1I4X 65 
A1I4X H17 H27 H 0 1 N N N N N N -5.480  6.632  -7.058  0.264  -4.358 -2.021 H17 A1I4X 66 
A1I4X H20 H28 H 0 1 N N N N N N -1.794  6.156  -7.716  -1.721 -7.246 -0.765 H20 A1I4X 67 
A1I4X H21 H29 H 0 1 N N N N N N -2.409  7.469  -8.777  -0.723 -6.651 -2.113 H21 A1I4X 68 
A1I4X H24 H30 H 0 1 N N N N N N -2.298  6.557  -4.987  2.498  -6.752 -0.249 H24 A1I4X 69 
A1I4X H25 H31 H 0 1 N N N N N N -3.792  7.530  -4.771  1.741  -6.363 -1.812 H25 A1I4X 70 
A1I4X H27 H32 H 0 1 N N N N N N -3.416  4.779  -5.813  2.245  -4.301 -0.530 H27 A1I4X 71 
A1I4X H26 H33 H 0 1 N N N N N N -4.818  5.529  -4.976  1.247  -4.896 0.819  H26 A1I4X 72 
A1I4X H32 H34 H 0 1 N N N N N N -11.589 3.641  -6.044  2.693  2.423  0.360  H32 A1I4X 73 
A1I4X H34 H35 H 0 1 N N N N N N -12.052 1.775  -4.624  3.607  2.108  -2.425 H34 A1I4X 74 
A1I4X H33 H36 H 0 1 N N N N N N -10.972 0.857  -5.436  2.125  2.684  -1.939 H33 A1I4X 75 
A1I4X H35 H38 H 0 1 N N N N N N -11.588 1.492  -8.859  5.392  2.183  -2.028 H35 A1I4X 76 
A1I4X H37 H39 H 0 1 N N N N N N -15.822 1.116  -9.099  8.434  1.745  0.930  H37 A1I4X 77 
A1I4X H41 H40 H 0 1 N N N N N N -14.975 3.970  -3.872  5.195  0.350  3.618  H41 A1I4X 78 
A1I4X H39 H41 H 0 1 N N N N N N -15.261 4.479  -5.571  5.168  2.106  3.906  H39 A1I4X 79 
A1I4X H40 H42 H 0 1 N N N N N N -16.011 2.971  -4.946  3.720  1.127  4.241  H40 A1I4X 80 
# 
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 
A1I4X C1  N1  SING N N 1  
A1I4X N1  C2  SING N N 2  
A1I4X C2  O1  DOUB N N 3  
A1I4X C2  C3  SING N N 4  
A1I4X C3  C4  SING N N 5  
A1I4X C4  C5  SING N N 6  
A1I4X C5  C6  DOUB Y N 7  
A1I4X C6  C7  SING Y N 8  
A1I4X C7  N2  DOUB Y N 9  
A1I4X N2  C8  SING Y N 10 
A1I4X C8  C9  DOUB Y N 11 
A1I4X C3  N3  SING N N 12 
A1I4X N3  C10 SING N N 13 
A1I4X C10 O2  DOUB N N 14 
A1I4X C10 C11 SING N N 15 
A1I4X C11 C12 SING N N 16 
A1I4X C12 C13 SING N N 17 
A1I4X C13 C14 SING N N 18 
A1I4X C14 C15 SING N N 19 
A1I4X C15 C16 SING N N 20 
A1I4X C16 C17 SING N N 21 
A1I4X C17 C18 SING N N 22 
A1I4X C18 C19 SING N N 23 
A1I4X C13 C20 SING N N 24 
A1I4X C20 N4  SING N N 25 
A1I4X N4  C21 SING N N 26 
A1I4X C21 O3  DOUB N N 27 
A1I4X C21 C22 SING N N 28 
A1I4X C22 C23 SING N N 29 
A1I4X C23 N5  SING N N 30 
A1I4X C23 C24 SING N N 31 
A1I4X C24 C25 DOUB Y N 32 
A1I4X C25 C26 SING Y N 33 
A1I4X C26 C27 DOUB Y N 34 
A1I4X C27 C28 SING Y N 35 
A1I4X C28 C29 DOUB Y N 36 
A1I4X C29 O4  SING N N 37 
A1I4X O4  C30 SING N N 38 
A1I4X C5  C9  SING Y N 39 
A1I4X C11 N4  SING N N 40 
A1I4X C24 C29 SING Y N 41 
A1I4X C14 C19 SING N N 42 
A1I4X N1  H4  SING N N 43 
A1I4X N3  H12 SING N N 44 
A1I4X C4  H6  SING N N 45 
A1I4X C4  H7  SING N N 46 
A1I4X C6  H8  SING N N 47 
A1I4X C7  H9  SING N N 48 
A1I4X C8  H10 SING N N 49 
A1I4X C13 H16 SING N N 50 
A1I4X C15 H19 SING N N 51 
A1I4X C15 H18 SING N N 52 
A1I4X C17 H22 SING N N 53 
A1I4X C17 H23 SING N N 54 
A1I4X C20 H28 SING N N 55 
A1I4X C20 H29 SING N N 56 
A1I4X C22 H30 SING N N 57 
A1I4X C22 H31 SING N N 58 
A1I4X C26 H36 SING N N 59 
A1I4X C28 H38 SING N N 60 
A1I4X C1  H1  SING N N 61 
A1I4X C1  H2  SING N N 62 
A1I4X C1  H3  SING N N 63 
A1I4X C3  H5  SING N N 64 
A1I4X C9  H11 SING N N 65 
A1I4X C11 H13 SING N N 66 
A1I4X C12 H15 SING N N 67 
A1I4X C12 H14 SING N N 68 
A1I4X C14 H17 SING N N 69 
A1I4X C16 H20 SING N N 70 
A1I4X C16 H21 SING N N 71 
A1I4X C18 H24 SING N N 72 
A1I4X C18 H25 SING N N 73 
A1I4X C19 H27 SING N N 74 
A1I4X C19 H26 SING N N 75 
A1I4X C23 H32 SING N N 76 
A1I4X N5  H34 SING N N 77 
A1I4X N5  H33 SING N N 78 
A1I4X C25 H35 SING N N 79 
A1I4X C27 H37 SING N N 80 
A1I4X C30 H41 SING N N 81 
A1I4X C30 H39 SING N N 82 
A1I4X C30 H40 SING N N 83 
# 
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 
A1I4X InChI            InChI                1.06  "InChI=1S/C30H41N5O4/c1-32-29(37)25(16-20-12-14-33-15-13-20)34-30(38)26-17-22(21-8-4-3-5-9-21)19-35(26)28(36)18-24(31)23-10-6-7-11-27(23)39-2/h6-7,10-15,21-22,24-26H,3-5,8-9,16-19,31H2,1-2H3,(H,32,37)(H,34,38)/t22-,24+,25+,26+/m1/s1" 
A1I4X InChIKey         InChI                1.06  ZDWZDLUIZUBTKV-DNZIZEQUSA-N                                                                                                                                                                                                               
A1I4X SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3ccccc3OC)C4CCCCC4"                                                                                                                                                         
A1I4X SMILES           CACTVS               3.385 "CNC(=O)[CH](Cc1ccncc1)NC(=O)[CH]2C[CH](CN2C(=O)C[CH](N)c3ccccc3OC)C4CCCCC4"                                                                                                                                                              
A1I4X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@@H](c3ccccc3OC)N)C4CCCCC4"                                                                                                                                                        
A1I4X SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)C(Cc1ccncc1)NC(=O)C2CC(CN2C(=O)CC(c3ccccc3OC)N)C4CCCCC4"                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1I4X 
_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-methoxyphenyl)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 
A1I4X "Create component" 2025-02-27 PDBE 
A1I4X "Initial release"  2025-10-08 RCSB 
# 
