data_A1IU3
# 
_chem_comp.id                                    A1IU3 
_chem_comp.name                                  "1-[(1~{S})-2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-1-phenyl-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 Br N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        606.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IU3 
_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        9HI9 
_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 
A1IU3 N1  N1  N  0 1 N N N N N N -2.583  0.788  -25.613 0.464   0.857  -0.305 N1  A1IU3 1  
A1IU3 N3  N2  N  0 1 N N N N N N -0.784  -3.305 -25.876 4.800   -1.019 -1.364 N3  A1IU3 2  
A1IU3 C4  C1  C  0 1 Y N N N N N 0.514   -0.174 -26.804 3.000   3.421  -0.710 C4  A1IU3 3  
A1IU3 C5  C2  C  0 1 Y N N N N N 1.881   0.102  -26.690 3.462   4.521  -0.011 C5  A1IU3 4  
A1IU3 C6  C3  C  0 1 Y N N N N N 2.394   0.501  -25.472 3.220   4.630  1.345  C6  A1IU3 5  
A1IU3 C7  C4  C  0 1 Y N N N N N 1.573   0.616  -24.356 2.514   3.639  2.003  C7  A1IU3 6  
A1IU3 C8  C5  C  0 1 Y N N N N N 0.209   0.324  -24.463 2.051   2.540  1.304  C8  A1IU3 7  
A1IU3 C10 C6  C  0 1 Y N N N N N 0.692   -3.187 -25.790 4.703   -2.206 -0.634 C10 A1IU3 8  
A1IU3 C13 C7  C  0 1 Y N N N N N 3.470   -3.024 -25.667 4.511   -4.558 0.813  C13 A1IU3 9  
A1IU3 C15 C8  C  0 1 Y N N N N N 1.456   -3.271 -26.954 5.003   -2.215 0.724  C15 A1IU3 10 
A1IU3 C17 C9  C  0 1 N N N N N N -1.812  -4.990 -24.724 5.595   0.742  -2.799 C17 A1IU3 11 
A1IU3 C20 C10 C  0 1 Y N N N N N -6.691  2.851  -25.694 -4.273  1.224  -0.131 C20 A1IU3 12 
A1IU3 C21 C11 C  0 1 Y N N N N N -7.449  4.030  -25.789 -4.930  0.135  -0.673 C21 A1IU3 13 
A1IU3 C22 C12 C  0 1 Y N N N N N -8.383  4.335  -24.738 -6.048  -0.385 -0.046 C22 A1IU3 14 
A1IU3 C24 C13 C  0 1 N N N N N N -8.333  6.647  -22.756 -8.590  -0.067 -0.998 C24 A1IU3 15 
A1IU3 C26 C14 C  0 1 N N R N N N -10.329 4.999  -22.729 -8.443  -1.359 1.144  C26 A1IU3 16 
A1IU3 C28 C15 C  0 1 Y N N N N N -8.529  3.475  -23.646 -6.504  0.183  1.132  C28 A1IU3 17 
A1IU3 C1  C16 C  0 1 N N N N N N -3.785  0.957  -26.391 -0.640  1.467  -0.778 C1  A1IU3 18 
A1IU3 C11 C17 C  0 1 Y N N N N N 1.308   -3.033 -24.561 4.302   -3.378 -1.261 C11 A1IU3 19 
A1IU3 C12 C18 C  0 1 Y N N N N N 2.712   -2.950 -24.497 4.207   -4.550 -0.536 C12 A1IU3 20 
A1IU3 C14 C19 C  0 1 Y N N N N N 2.849   -3.197 -26.903 4.906   -3.391 1.442  C14 A1IU3 21 
A1IU3 C16 C20 C  0 1 N N N N N N -1.383  -4.457 -26.123 5.978   -0.596 -2.135 C16 A1IU3 22 
A1IU3 C18 C21 C  0 1 N N N N N N -1.953  -3.710 -23.858 4.059   0.773  -2.662 C18 A1IU3 23 
A1IU3 C19 C22 C  0 1 N N N N N N -5.665  2.503  -26.818 -3.056  1.787  -0.819 C19 A1IU3 24 
A1IU3 C2  C23 C  0 1 N N S N N N -1.816  -0.417 -25.788 1.785   1.235  -0.815 C2  A1IU3 25 
A1IU3 C23 C24 C  0 1 N N R N N N -9.250  5.624  -24.845 -6.759  -1.562 -0.671 C23 A1IU3 26 
A1IU3 C25 C25 C  0 1 N N S N N N -9.650  6.129  -21.954 -9.389  -0.711 0.135  C25 A1IU3 27 
A1IU3 C27 C26 C  0 1 N N N N N N -10.521 5.466  -24.146 -7.510  -2.338 0.417  C27 A1IU3 28 
A1IU3 C29 C27 C  0 1 Y N N N N N -7.740  2.276  -23.546 -5.844  1.281  1.673  C29 A1IU3 29 
A1IU3 C3  C28 C  0 1 Y N N N N N -0.305  -0.072 -25.677 2.294   2.431  -0.052 C3  A1IU3 30 
A1IU3 C30 C29 C  0 1 Y N N N N N -6.818  1.967  -24.576 -4.735  1.802  1.037  C30 A1IU3 31 
A1IU3 C9  C30 C  0 1 N N N N N N -2.222  -1.326 -24.664 2.740   0.083  -0.639 C9  A1IU3 32 
A1IU3 N2  N3  N  0 1 N N N N N N -1.720  -2.729 -24.707 3.787   -0.058 -1.476 N2  A1IU3 33 
A1IU3 N4  N4  N  0 1 N N N N N N -4.465  2.194  -26.116 -1.855  1.123  -0.305 N4  A1IU3 34 
A1IU3 N5  N5  N  0 1 N N N N N N -9.483  3.792  -22.597 -7.617  -0.340 1.798  N5  A1IU3 35 
A1IU3 O1  O1  O  0 1 N N N N N N -4.155  0.151  -27.182 -0.542  2.328  -1.631 O1  A1IU3 36 
A1IU3 O2  O2  O  0 1 N N N N N N -2.910  -0.963 -23.764 2.566   -0.718 0.255  O2  A1IU3 37 
A1IU3 O3  O3  O  0 1 N N N N N N -8.491  6.703  -24.274 -7.730  -1.043 -1.594 O3  A1IU3 38 
A1IU3 O4  O4  O  0 1 N N N N N N -10.507 7.163  -21.843 -10.259 -1.707 -0.405 O4  A1IU3 39 
A1IU3 BR1 BR1 BR 0 0 N N N N N N 0.533   -3.479 -28.631 5.543   -0.621 1.585  BR1 A1IU3 40 
A1IU3 H1  H1  H  0 1 N N N N N N -2.289  1.492  -24.967 0.386   0.170  0.375  H1  A1IU3 41 
A1IU3 H3  H2  H  0 1 N N N N N N 0.095   -0.464 -27.756 3.186   3.338  -1.770 H3  A1IU3 42 
A1IU3 H4  H3  H  0 1 N N N N N N 2.530   0.004  -27.548 4.014   5.294  -0.525 H4  A1IU3 43 
A1IU3 H5  H4  H  0 1 N N N N N N 3.447   0.727  -25.385 3.581   5.488  1.891  H5  A1IU3 44 
A1IU3 H6  H5  H  0 1 N N N N N N 1.987   0.930  -23.409 2.325   3.724  3.063  H6  A1IU3 45 
A1IU3 H7  H6  H  0 1 N N N N N N -0.435  0.409  -23.600 1.500   1.766  1.818  H7  A1IU3 46 
A1IU3 H10 H7  H  0 1 N N N N N N 4.546   -2.947 -25.614 4.436   -5.476 1.377  H10 A1IU3 47 
A1IU3 H14 H8  H  0 1 N N N N N N -2.770  -5.526 -24.787 6.043   1.580  -2.265 H14 A1IU3 48 
A1IU3 H15 H9  H  0 1 N N N N N N -1.044  -5.660 -24.309 5.893   0.751  -3.847 H15 A1IU3 49 
A1IU3 H21 H10 H  0 1 N N N N N N -7.333  4.693  -26.633 -4.569  -0.310 -1.588 H21 A1IU3 50 
A1IU3 H24 H11 H  0 1 N N N N N N -7.500  5.967  -22.523 -9.276  0.320  -1.752 H24 A1IU3 51 
A1IU3 H23 H12 H  0 1 N N N N N N -8.091  7.659  -22.399 -7.990  0.751  -0.600 H23 A1IU3 52 
A1IU3 H27 H13 H  0 1 N N N N N N -11.314 4.805  -22.279 -9.023  -1.897 1.893  H27 A1IU3 53 
A1IU3 H8  H14 H  0 1 N N N N N N 0.717   -2.977 -23.659 4.064   -3.373 -2.314 H8  A1IU3 54 
A1IU3 H9  H15 H  0 1 N N N N N N 3.203   -2.829 -23.543 3.900   -5.463 -1.024 H9  A1IU3 55 
A1IU3 H11 H16 H  0 1 N N N N N N 3.436   -3.273 -27.806 5.138   -3.399 2.497  H11 A1IU3 56 
A1IU3 H12 H17 H  0 1 N N N N N N -2.262  -4.306 -26.767 6.830   -0.454 -1.470 H12 A1IU3 57 
A1IU3 H13 H18 H  0 1 N N N N N N -0.689  -5.158 -26.609 6.214   -1.339 -2.896 H13 A1IU3 58 
A1IU3 H16 H19 H  0 1 N N N N N N -2.966  -3.631 -23.437 3.710   1.794  -2.506 H16 A1IU3 59 
A1IU3 H17 H20 H  0 1 N N N N N N -1.215  -3.706 -23.042 3.588   0.339  -3.543 H17 A1IU3 60 
A1IU3 H19 H21 H  0 1 N N N N N N -5.514  3.363  -27.488 -3.134  1.617  -1.893 H19 A1IU3 61 
A1IU3 H20 H22 H  0 1 N N N N N N -6.008  1.637  -27.404 -2.991  2.857  -0.624 H20 A1IU3 62 
A1IU3 H2  H23 H  0 1 N N N N N N -2.021  -0.889 -26.760 1.708   1.485  -1.873 H2  A1IU3 63 
A1IU3 H22 H24 H  0 1 N N N N N N -9.439  5.824  -25.910 -6.044  -2.212 -1.174 H22 A1IU3 64 
A1IU3 H25 H25 H  0 1 N N N N N N -9.327  5.754  -20.972 -9.984  0.052  0.637  H25 A1IU3 65 
A1IU3 H28 H26 H  0 1 N N N N N N -11.133 4.727  -24.684 -6.798  -2.762 1.125  H28 A1IU3 66 
A1IU3 H29 H27 H  0 1 N N N N N N -11.042 6.434  -24.133 -8.097  -3.136 -0.038 H29 A1IU3 67 
A1IU3 H31 H28 H  0 1 N N N N N N -7.849  1.619  -22.696 -6.202  1.730  2.588  H31 A1IU3 68 
A1IU3 H32 H29 H  0 1 N N N N N N -6.216  1.072  -24.518 -4.225  2.657  1.455  H32 A1IU3 69 
A1IU3 H18 H30 H  0 1 N N N N N N -4.099  2.831  -25.438 -1.933  0.437  0.376  H18 A1IU3 70 
A1IU3 H30 H31 H  0 1 N N N N N N -8.962  3.892  -21.749 -7.843  -0.029 2.689  H30 A1IU3 71 
A1IU3 H26 H32 H  0 1 N N N N N N -11.285 6.881  -21.376 -10.890 -1.368 -1.055 H26 A1IU3 72 
# 
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 
A1IU3 C1  O1  DOUB N N 1  
A1IU3 C2  N1  SING N N 2  
A1IU3 C4  C3  DOUB Y N 3  
A1IU3 C5  C4  SING Y N 4  
A1IU3 C6  C5  DOUB Y N 5  
A1IU3 C7  C6  SING Y N 6  
A1IU3 C8  C7  DOUB Y N 7  
A1IU3 C3  C2  SING N N 8  
A1IU3 C9  C2  SING N N 9  
A1IU3 N3  N2  SING N N 10 
A1IU3 C11 C10 DOUB Y N 11 
A1IU3 C12 C11 SING Y N 12 
A1IU3 C13 C12 DOUB Y N 13 
A1IU3 C14 C13 SING Y N 14 
A1IU3 C15 C14 DOUB Y N 15 
A1IU3 BR1 C15 SING N N 16 
A1IU3 C10 N3  SING N N 17 
A1IU3 C16 N3  SING N N 18 
A1IU3 C17 C16 SING N N 19 
A1IU3 C18 C17 SING N N 20 
A1IU3 N2  C9  SING N N 21 
A1IU3 O2  C9  DOUB N N 22 
A1IU3 N1  C1  SING N N 23 
A1IU3 N4  C1  SING N N 24 
A1IU3 C19 N4  SING N N 25 
A1IU3 C20 C19 SING N N 26 
A1IU3 C21 C20 DOUB Y N 27 
A1IU3 C22 C21 SING Y N 28 
A1IU3 O3  C23 SING N N 29 
A1IU3 C24 O3  SING N N 30 
A1IU3 C25 C24 SING N N 31 
A1IU3 O4  C25 SING N N 32 
A1IU3 C26 C25 SING N N 33 
A1IU3 C27 C26 SING N N 34 
A1IU3 N5  C26 SING N N 35 
A1IU3 C23 C22 SING N N 36 
A1IU3 C28 C22 DOUB Y N 37 
A1IU3 C29 C28 SING Y N 38 
A1IU3 C30 C29 DOUB Y N 39 
A1IU3 C3  C8  SING Y N 40 
A1IU3 N2  C18 SING N N 41 
A1IU3 C10 C15 SING Y N 42 
A1IU3 C20 C30 SING Y N 43 
A1IU3 C23 C27 SING N N 44 
A1IU3 N5  C28 SING N N 45 
A1IU3 N1  H1  SING N N 46 
A1IU3 C4  H3  SING N N 47 
A1IU3 C5  H4  SING N N 48 
A1IU3 C6  H5  SING N N 49 
A1IU3 C7  H6  SING N N 50 
A1IU3 C8  H7  SING N N 51 
A1IU3 C13 H10 SING N N 52 
A1IU3 C17 H14 SING N N 53 
A1IU3 C17 H15 SING N N 54 
A1IU3 C21 H21 SING N N 55 
A1IU3 C24 H24 SING N N 56 
A1IU3 C24 H23 SING N N 57 
A1IU3 C26 H27 SING N N 58 
A1IU3 C11 H8  SING N N 59 
A1IU3 C12 H9  SING N N 60 
A1IU3 C14 H11 SING N N 61 
A1IU3 C16 H12 SING N N 62 
A1IU3 C16 H13 SING N N 63 
A1IU3 C18 H16 SING N N 64 
A1IU3 C18 H17 SING N N 65 
A1IU3 C19 H19 SING N N 66 
A1IU3 C19 H20 SING N N 67 
A1IU3 C2  H2  SING N N 68 
A1IU3 C23 H22 SING N N 69 
A1IU3 C25 H25 SING N N 70 
A1IU3 C27 H28 SING N N 71 
A1IU3 C27 H29 SING N N 72 
A1IU3 C29 H31 SING N N 73 
A1IU3 C30 H32 SING N N 74 
A1IU3 N4  H18 SING N N 75 
A1IU3 N5  H30 SING N N 76 
A1IU3 O4  H26 SING N N 77 
# 
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 
A1IU3 InChI            InChI                1.06  "InChI=1S/C30H32BrN5O4/c31-22-9-4-5-10-25(22)35-13-6-14-36(35)29(38)28(20-7-2-1-3-8-20)34-30(39)32-17-19-11-12-23-21(15-19)27-16-24(33-23)26(37)18-40-27/h1-5,7-12,15,24,26-28,33,37H,6,13-14,16-18H2,(H2,32,34,39)/t24-,26-,27+,28-/m1/s1" 
A1IU3 InChIKey         InChI                1.06  RTBDXIOARRJWTD-AOGFTHLWSA-N                                                                                                                                                                                                                 
A1IU3 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CNC(=O)N[C@H](C(=O)N4CCCN4c5ccccc5Br)c6ccccc6)cc23"                                                                                                                                                         
A1IU3 SMILES           CACTVS               3.385 "O[CH]1CO[CH]2C[CH]1Nc3ccc(CNC(=O)N[CH](C(=O)N4CCCN4c5ccccc5Br)c6ccccc6)cc23"                                                                                                                                                               
A1IU3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H](C(=O)N2CCCN2c3ccccc3Br)NC(=O)NCc4ccc5c(c4)[C@H]6C[C@@H](N5)[C@@H](CO6)O"                                                                                                                                                  
A1IU3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(C(=O)N2CCCN2c3ccccc3Br)NC(=O)NCc4ccc5c(c4)C6CC(N5)C(CO6)O"                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IU3 
_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        "1-[(1~{S})-2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-1-phenyl-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IU3 "Create component"   2024-11-25 PDBE 
A1IU3 "Other modification" 2024-12-19 PDBE 
A1IU3 "Initial release"    2025-11-05 RCSB 
# 
