data_A1I1B
# 
_chem_comp.id                                    A1I1B 
_chem_comp.name                                  "(2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H41 N7 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-06 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        607.701 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1B 
_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        9I67 
_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 
A1I1B N7  N1  N 0 1 N N N N N N -15.075 0.506  -17.930 4.639  -0.318 0.735  N7  A1I1B 1  
A1I1B C23 C1  C 0 1 N N S N N N -14.443 1.341  -18.946 5.977  -0.539 0.183  C23 A1I1B 2  
A1I1B C24 C2  C 0 1 N N N N N N -14.573 0.678  -20.334 6.974  0.394  0.873  C24 A1I1B 3  
A1I1B O5  O1  O 0 1 N N N N N N -16.173 2.805  -18.300 7.584  -2.404 -0.011 O5  A1I1B 4  
A1I1B C25 C3  C 0 1 Y N N N N N -16.014 0.539  -20.689 6.636  1.825  0.540  C25 A1I1B 5  
A1I1B C26 C4  C 0 1 Y N N N N N -16.718 -0.608 -20.264 5.766  2.535  1.346  C26 A1I1B 6  
A1I1B C27 C5  C 0 1 Y N N N N N -18.072 -0.737 -20.571 5.456  3.847  1.040  C27 A1I1B 7  
A1I1B C31 C6  C 0 1 N N N N N N -15.105 2.690  -18.947 6.387  -1.971 0.414  C31 A1I1B 8  
A1I1B C28 C7  C 0 1 Y N N N N N -18.670 0.312  -21.276 6.015  4.449  -0.072 C28 A1I1B 9  
A1I1B C30 C8  C 0 1 Y N N N N N -16.619 1.581  -21.404 7.200  2.428  -0.569 C30 A1I1B 10 
A1I1B C29 C9  C 0 1 Y N N N N N -17.971 1.444  -21.697 6.885  3.738  -0.878 C29 A1I1B 11 
A1I1B O4  O2  O 0 1 N N N N N N -13.047 -0.246 -17.270 3.677  -1.058 -1.125 O4  A1I1B 12 
A1I1B N5  N2  N 0 1 N N N N N N -13.329 2.579  -14.855 -1.867 -4.218 -1.742 N5  A1I1B 13 
A1I1B C21 C10 C 0 1 N N N N N N -13.893 1.488  -14.287 -0.636 -3.871 -1.237 C21 A1I1B 14 
A1I1B C20 C11 C 0 1 N N N N N N -16.017 0.459  -13.460 1.581  -4.552 -0.521 C20 A1I1B 15 
A1I1B N4  N3  N 0 1 N N N N N N -13.216 0.384  -14.153 -0.392 -2.553 -0.932 N4  A1I1B 16 
A1I1B C18 C12 C 0 1 N N S N N N -13.877 -0.923 -13.778 0.799  -2.222 -0.135 C18 A1I1B 17 
A1I1B C19 C13 C 0 1 N N N N N N -15.136 -0.690 -12.934 1.960  -3.076 -0.666 C19 A1I1B 18 
A1I1B N3  N4  N 0 1 N N N N N N -15.128 1.557  -13.882 0.249  -4.797 -1.061 N3  A1I1B 19 
A1I1B N6  N5  N 0 1 N N N N N N -14.856 -1.014 -16.074 2.317  -0.416 0.509  N6  A1I1B 20 
A1I1B C17 C14 C 0 1 N N S N N N -14.104 -1.805 -15.060 1.133  -0.737 -0.291 C17 A1I1B 21 
A1I1B C16 C15 C 0 1 N N N N N N -14.838 -3.013 -14.606 -0.033 0.092  0.183  C16 A1I1B 22 
A1I1B O2  O3  O 0 1 N N N N N N -19.124 -6.532 -9.616  -5.504 2.575  -2.519 O2  A1I1B 23 
A1I1B O3  O4  O 0 1 N N N N N N -16.046 -3.098 -14.944 -0.007 0.604  1.282  O3  A1I1B 24 
A1I1B C22 C16 C 0 1 N N N N N N -14.289 -0.274 -17.105 3.549  -0.614 -0.001 C22 A1I1B 25 
A1I1B N2  N6  N 0 1 N N N N N N -14.141 -3.814 -13.848 -1.105 0.266  -0.615 N2  A1I1B 26 
A1I1B C11 C17 C 0 1 Y N N N N N -19.345 -1.427 -13.139 -6.922 -2.437 1.926  C11 A1I1B 27 
A1I1B C10 C18 C 0 1 Y N N N N N -18.955 -2.676 -12.671 -7.184 -1.526 0.920  C10 A1I1B 28 
A1I1B O1  O5  O 0 1 N N N N N N -15.933 -3.632 -11.714 -3.389 0.178  -1.975 O1  A1I1B 29 
A1I1B C12 C19 C 0 1 Y N N N N N -20.561 -1.203 -13.830 -6.210 -2.045 3.045  C12 A1I1B 30 
A1I1B C13 C20 C 0 1 Y N N N N N -21.358 -2.345 -14.092 -5.761 -0.742 3.157  C13 A1I1B 31 
A1I1B C14 C21 C 0 1 Y N N N N N -20.951 -3.627 -13.646 -6.023 0.168  2.150  C14 A1I1B 32 
A1I1B C15 C22 C 0 1 N N N N N N -18.340 -6.630 -10.620 -6.219 1.640  -2.249 C15 A1I1B 33 
A1I1B N1  N7  N 0 1 N N N N N N -17.001 -5.515 -12.409 -4.640 1.205  -0.458 N1  A1I1B 34 
A1I1B C8  C23 C 0 1 N N N N N N -19.395 -5.199 -12.404 -7.015 0.767  -0.069 C8  A1I1B 35 
A1I1B C9  C24 C 0 1 Y N N N N N -19.746 -3.788 -12.919 -6.729 -0.225 1.029  C9  A1I1B 36 
A1I1B O6  O6  O 0 1 N N N N N N -14.622 3.573  -19.703 5.637  -2.729 0.983  O6  A1I1B 37 
A1I1B C7  C25 C 0 1 N N S N N N -18.163 -5.375 -11.528 -5.876 0.739  -1.091 C7  A1I1B 38 
A1I1B C4  C26 C 0 1 N N N N N N -13.683 -5.956 -12.598 -1.783 2.615  -0.553 C4  A1I1B 39 
A1I1B C3  C27 C 0 1 N N N N N N -11.458 -5.537 -11.254 -3.006 3.514  1.431  C3  A1I1B 40 
A1I1B C5  C28 C 0 1 N N S N N N -14.795 -5.072 -13.334 -2.179 1.177  -0.212 C5  A1I1B 41 
A1I1B C2  C29 C 0 1 N N N N N N -12.986 -5.464 -11.307 -2.886 3.570  -0.093 C2  A1I1B 42 
A1I1B C6  C30 C 0 1 N N N N N N -15.944 -4.683 -12.413 -3.445 0.817  -0.945 C6  A1I1B 43 
A1I1B C1  C31 C 0 1 N N N N N N -13.320 -4.166 -10.679 -2.538 4.996  -0.525 C1  A1I1B 44 
A1I1B H1  H1  H 0 1 N N N N N N -16.070 0.499  -17.832 4.537  0.036  1.632  H1  A1I1B 45 
A1I1B H2  H2  H 0 1 N N N N N N -13.375 1.464  -18.714 5.967  -0.333 -0.888 H2  A1I1B 46 
A1I1B H3  H3  H 0 1 N N N N N N -14.104 -0.317 -20.310 6.920  0.250  1.952  H3  A1I1B 47 
A1I1B H4  H4  H 0 1 N N N N N N -14.069 1.302  -21.087 7.983  0.169  0.526  H4  A1I1B 48 
A1I1B H5  H5  H 0 1 N N N N N N -16.556 3.657  -18.470 7.802  -3.330 0.161  H5  A1I1B 49 
A1I1B H6  H6  H 0 1 N N N N N N -16.211 -1.381 -19.705 5.329  2.065  2.214  H6  A1I1B 50 
A1I1B H7  H7  H 0 1 N N N N N N -18.635 -1.610 -20.277 4.776  4.402  1.669  H7  A1I1B 51 
A1I1B H8  H8  H 0 1 N N N N N N -19.723 0.243  -21.506 5.772  5.473  -0.311 H8  A1I1B 52 
A1I1B H9  H9  H 0 1 N N N N N N -16.060 2.452  -21.714 7.883  1.875  -1.196 H9  A1I1B 53 
A1I1B H10 H10 H 0 1 N N N N N N -18.482 2.216  -22.252 7.326  4.210  -1.744 H10 A1I1B 54 
A1I1B H11 H11 H 0 1 N N N N N N -13.860 3.420  -14.958 -2.545 -3.537 -1.877 H11 A1I1B 55 
A1I1B H12 H12 H 0 1 N N N N N N -12.381 2.544  -15.172 -2.058 -5.143 -1.963 H12 A1I1B 56 
A1I1B H13 H13 H 0 1 N N N N N N -16.690 0.809  -12.663 2.307  -5.164 -1.056 H13 A1I1B 57 
A1I1B H14 H14 H 0 1 N N N N N N -16.613 0.111  -14.317 1.590  -4.823 0.535  H14 A1I1B 58 
A1I1B H15 H15 H 0 1 N N N N N N -12.227 0.401  -14.303 -0.993 -1.855 -1.237 H15 A1I1B 59 
A1I1B H16 H16 H 0 1 N N N N N N -13.166 -1.474 -13.144 0.618  -2.454 0.915  H16 A1I1B 60 
A1I1B H17 H17 H 0 1 N N N N N N -15.732 -1.615 -12.933 2.863  -2.872 -0.091 H17 A1I1B 61 
A1I1B H18 H18 H 0 1 N N N N N N -14.828 -0.451 -11.905 2.131  -2.844 -1.717 H18 A1I1B 62 
A1I1B H19 H19 H 0 1 N N N N N N -15.854 -1.016 -16.007 2.215  -0.061 1.406  H19 A1I1B 63 
A1I1B H20 H20 H 0 1 N N N N N N -13.124 -2.095 -15.466 1.332  -0.517 -1.339 H20 A1I1B 64 
A1I1B H21 H21 H 0 1 N N N N N N -13.193 -3.598 -13.613 -1.166 -0.213 -1.457 H21 A1I1B 65 
A1I1B H22 H22 H 0 1 N N N N N N -18.689 -0.586 -12.968 -7.277 -3.453 1.841  H22 A1I1B 66 
A1I1B H23 H23 H 0 1 N N N N N N -18.036 -2.781 -12.114 -7.744 -1.831 0.048  H23 A1I1B 67 
A1I1B H24 H24 H 0 1 N N N N N N -20.865 -0.214 -14.141 -6.005 -2.756 3.831  H24 A1I1B 68 
A1I1B H25 H25 H 0 1 N N N N N N -22.284 -2.237 -14.637 -5.206 -0.436 4.031  H25 A1I1B 69 
A1I1B H26 H26 H 0 1 N N N N N N -21.565 -4.489 -13.862 -5.671 1.186  2.237  H26 A1I1B 70 
A1I1B H27 H27 H 0 1 N N N N N N -17.818 -7.551 -10.833 -7.103 1.449  -2.839 H27 A1I1B 71 
A1I1B H28 H28 H 0 1 N N N N N N -16.993 -6.281 -13.051 -4.682 1.794  0.312  H28 A1I1B 72 
A1I1B H29 H29 H 0 1 N N N N N N -20.258 -5.555 -11.823 -7.951 0.505  -0.561 H29 A1I1B 73 
A1I1B H30 H30 H 0 1 N N N N N N -19.258 -5.840 -13.287 -7.095 1.767  0.357  H30 A1I1B 74 
A1I1B H31 H31 H 0 1 N N N N N N -18.045 -4.489 -10.887 -5.737 -0.280 -1.452 H31 A1I1B 75 
A1I1B H32 H32 H 0 1 N N N N N N -14.163 -6.913 -12.346 -0.851 2.865  -0.046 H32 A1I1B 76 
A1I1B H33 H33 H 0 1 N N N N N N -12.885 -6.129 -13.335 -1.647 2.708  -1.630 H33 A1I1B 77 
A1I1B H34 H34 H 0 1 N N N N N N -11.106 -5.157 -10.284 -2.083 3.878  1.882  H34 A1I1B 78 
A1I1B H35 H35 H 0 1 N N N N N N -11.136 -6.582 -11.377 -3.839 4.140  1.753  H35 A1I1B 79 
A1I1B H36 H36 H 0 1 N N N N N N -11.034 -4.925 -12.064 -3.183 2.485  1.744  H36 A1I1B 80 
A1I1B H37 H37 H 0 1 N N N N N N -15.190 -5.651 -14.182 -2.345 1.090  0.862  H37 A1I1B 81 
A1I1B H38 H38 H 0 1 N N N N N N -13.300 -6.205 -10.557 -3.833 3.275  -0.543 H38 A1I1B 82 
A1I1B H39 H39 H 0 1 N N N N N N -12.705 -4.025 -9.778  -2.452 5.036  -1.611 H39 A1I1B 83 
A1I1B H40 H40 H 0 1 N N N N N N -13.119 -3.352 -11.391 -3.324 5.677  -0.198 H40 A1I1B 84 
A1I1B H41 H41 H 0 1 N N N N N N -14.384 -4.156 -10.401 -1.590 5.291  -0.075 H41 A1I1B 85 
# 
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 
A1I1B C29 C30 DOUB Y N 1  
A1I1B C29 C28 SING Y N 2  
A1I1B C30 C25 SING Y N 3  
A1I1B C28 C27 DOUB Y N 4  
A1I1B C25 C24 SING N N 5  
A1I1B C25 C26 DOUB Y N 6  
A1I1B C27 C26 SING Y N 7  
A1I1B C24 C23 SING N N 8  
A1I1B O6  C31 DOUB N N 9  
A1I1B C31 C23 SING N N 10 
A1I1B C31 O5  SING N N 11 
A1I1B C23 N7  SING N N 12 
A1I1B N7  C22 SING N N 13 
A1I1B O4  C22 DOUB N N 14 
A1I1B C22 N6  SING N N 15 
A1I1B N6  C17 SING N N 16 
A1I1B C17 C16 SING N N 17 
A1I1B C17 C18 SING N N 18 
A1I1B O3  C16 DOUB N N 19 
A1I1B N5  C21 SING N N 20 
A1I1B C16 N2  SING N N 21 
A1I1B C21 N4  SING N N 22 
A1I1B C21 N3  DOUB N N 23 
A1I1B N4  C18 SING N N 24 
A1I1B C13 C12 DOUB Y N 25 
A1I1B C13 C14 SING Y N 26 
A1I1B N3  C20 SING N N 27 
A1I1B N2  C5  SING N N 28 
A1I1B C12 C11 SING Y N 29 
A1I1B C18 C19 SING N N 30 
A1I1B C14 C9  DOUB Y N 31 
A1I1B C20 C19 SING N N 32 
A1I1B C5  C4  SING N N 33 
A1I1B C5  C6  SING N N 34 
A1I1B C11 C10 DOUB Y N 35 
A1I1B C9  C10 SING Y N 36 
A1I1B C9  C8  SING N N 37 
A1I1B C4  C2  SING N N 38 
A1I1B C6  N1  SING N N 39 
A1I1B C6  O1  DOUB N N 40 
A1I1B N1  C7  SING N N 41 
A1I1B C8  C7  SING N N 42 
A1I1B C7  C15 SING N N 43 
A1I1B C2  C3  SING N N 44 
A1I1B C2  C1  SING N N 45 
A1I1B C15 O2  DOUB N N 46 
A1I1B N7  H1  SING N N 47 
A1I1B C23 H2  SING N N 48 
A1I1B C24 H3  SING N N 49 
A1I1B C24 H4  SING N N 50 
A1I1B O5  H5  SING N N 51 
A1I1B C26 H6  SING N N 52 
A1I1B C27 H7  SING N N 53 
A1I1B C28 H8  SING N N 54 
A1I1B C30 H9  SING N N 55 
A1I1B C29 H10 SING N N 56 
A1I1B N5  H11 SING N N 57 
A1I1B N5  H12 SING N N 58 
A1I1B C20 H13 SING N N 59 
A1I1B C20 H14 SING N N 60 
A1I1B N4  H15 SING N N 61 
A1I1B C18 H16 SING N N 62 
A1I1B C19 H17 SING N N 63 
A1I1B C19 H18 SING N N 64 
A1I1B N6  H19 SING N N 65 
A1I1B C17 H20 SING N N 66 
A1I1B N2  H21 SING N N 67 
A1I1B C11 H22 SING N N 68 
A1I1B C10 H23 SING N N 69 
A1I1B C12 H24 SING N N 70 
A1I1B C13 H25 SING N N 71 
A1I1B C14 H26 SING N N 72 
A1I1B C15 H27 SING N N 73 
A1I1B N1  H28 SING N N 74 
A1I1B C8  H29 SING N N 75 
A1I1B C8  H30 SING N N 76 
A1I1B C7  H31 SING N N 77 
A1I1B C4  H32 SING N N 78 
A1I1B C4  H33 SING N N 79 
A1I1B C3  H34 SING N N 80 
A1I1B C3  H35 SING N N 81 
A1I1B C3  H36 SING N N 82 
A1I1B C5  H37 SING N N 83 
A1I1B C2  H38 SING N N 84 
A1I1B C1  H39 SING N N 85 
A1I1B C1  H40 SING N N 86 
A1I1B C1  H41 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 
A1I1B InChI            InChI                1.06  "InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1" 
A1I1B InChIKey         InChI                1.06  MRXDGVXSWIXTQL-LROMGURASA-N                                                                                                                                                                                                                                                  
A1I1B SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H]2CCN=C(N)N2)C(=O)N[C@@H](Cc3ccccc3)C=O"                                                                                                                                                                       
A1I1B SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](Cc3ccccc3)C=O"                                                                                                                                                                                
A1I1B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)[C@H]([C@@H]2CCN=C(N2)N)NC(=O)N[C@@H](Cc3ccccc3)C(=O)O"                                                                                                                                                                       
A1I1B SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(Cc3ccccc3)C(=O)O"                                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1I1B 
_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})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I1B "Create component" 2025-02-06 PDBE 
A1I1B "Initial release"  2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I1B 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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               C15 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
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