data_A1D8D
# 
_chem_comp.id                                    A1D8D 
_chem_comp.name                                  "(2~{S})-3-[2-azanylethanoyl-[3-oxidanyl-5-[(5-oxidanylpyrimidin-2-yl)amino]phenyl]carbonyl-amino]-2-(3-bromanyl-5-~{tert}-butyl-phenyl)propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H28 Br N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-20 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        586.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8D 
_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        8ZDF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D8D C10  C1  C  0 1 Y N N N N N 183.347 150.830 130.085 -3.032 -2.830 -0.034 C10  A1D8D 1  
A1D8D C13  C2  C  0 1 N N N N N N 182.614 153.173 130.756 -1.703 -3.844 1.829  C13  A1D8D 2  
A1D8D C15  C3  C  0 1 N N N N N N 183.912 153.569 130.017 -0.190 -4.008 1.671  C15  A1D8D 3  
A1D8D C20  C4  C  0 1 Y N N N N N 176.423 147.035 136.306 0.927  0.629  0.097  C20  A1D8D 4  
A1D8D C21  C5  C  0 1 Y N N N N N 175.612 146.074 136.895 1.720  -0.456 -0.237 C21  A1D8D 5  
A1D8D C22  C6  C  0 1 Y N N N N N 176.095 144.790 137.120 3.047  -0.264 -0.593 C22  A1D8D 6  
A1D8D C24  C7  C  0 1 Y N N N N N 178.228 145.438 136.163 2.796  2.108  -0.293 C24  A1D8D 7  
A1D8D C01  C8  C  0 1 N N N N N N 181.714 147.439 133.433 -2.731 1.801  1.775  C01  A1D8D 8  
A1D8D N02  N1  N  0 1 N N N N N N 178.896 147.947 133.829 -0.673 3.115  0.042  N02  A1D8D 9  
A1D8D C03  C9  C  0 1 N N N N N N 179.798 149.130 133.371 -1.372 1.874  -0.297 C03  A1D8D 10 
A1D8D C04  C10 C  0 1 N N S N N N 181.354 148.895 133.428 -1.666 1.088  0.982  C04  A1D8D 11 
A1D8D O05  O1  O  0 1 N N N N N N 181.248 146.646 132.578 -3.114 2.893  1.428  O05  A1D8D 12 
A1D8D O06  O2  O  0 1 N N N N N N 182.504 147.003 134.305 -3.254 1.223  2.868  O06  A1D8D 13 
A1D8D C07  C11 C  0 1 Y N N N N N 182.054 149.606 132.243 -2.148 -0.294 0.623  C07  A1D8D 14 
A1D8D C08  C12 C  0 1 Y N N N N N 182.768 148.842 131.321 -3.015 -0.469 -0.439 C08  A1D8D 15 
A1D8D C09  C13 C  0 1 Y N N N N N 183.412 149.448 130.244 -3.457 -1.738 -0.769 C09  A1D8D 16 
A1D8D C11  C14 C  0 1 Y N N N N N 182.641 151.617 131.002 -2.166 -2.654 1.028  C11  A1D8D 17 
A1D8D C12  C15 C  0 1 Y N N N N N 181.995 151.007 132.080 -1.724 -1.386 1.357  C12  A1D8D 18 
A1D8D C14  C16 C  0 1 N N N N N N 182.540 153.955 132.044 -2.408 -5.104 1.323  C14  A1D8D 19 
A1D8D C16  C17 C  0 1 N N N N N N 181.412 153.551 129.860 -2.041 -3.629 3.305  C16  A1D8D 20 
A1D8D C18  C18 C  0 1 N N N N N N 178.619 147.816 135.274 0.619  3.079  0.426  C18  A1D8D 21 
A1D8D C19  C19 C  0 1 Y N N N N N 177.736 146.727 135.929 1.462  1.918  0.071  C19  A1D8D 22 
A1D8D C23  C20 C  0 1 Y N N N N N 177.410 144.474 136.752 3.586  1.015  -0.616 C23  A1D8D 23 
A1D8D O25  O3  O  0 1 N N N N N N 179.105 148.582 135.969 1.090  3.999  1.064  O25  A1D8D 24 
A1D8D N26  N2  N  0 1 N N N N N N 177.930 143.141 136.980 4.923  1.204  -0.981 N26  A1D8D 25 
A1D8D C27  C21 C  0 1 Y N N N N N 179.230 142.762 136.332 5.864  0.224  -0.698 C27  A1D8D 26 
A1D8D N28  N3  N  0 1 Y N N N N N 179.219 142.122 135.214 5.490  -0.855 -0.027 N28  A1D8D 27 
A1D8D C29  C22 C  0 1 Y N N N N N 180.364 141.784 134.630 6.359  -1.811 0.256  C29  A1D8D 28 
A1D8D C30  C23 C  0 1 Y N N N N N 181.576 142.115 135.213 7.678  -1.672 -0.161 C30  A1D8D 29 
A1D8D C31  C24 C  0 1 Y N N N N N 181.538 142.801 136.408 8.034  -0.526 -0.863 C31  A1D8D 30 
A1D8D N32  N4  N  0 1 Y N N N N N 180.373 143.104 136.930 7.111  0.390  -1.110 N32  A1D8D 31 
A1D8D O33  O4  O  0 1 N N N N N N 182.802 141.765 134.609 8.599  -2.635 0.112  O33  A1D8D 32 
A1D8D O34  O5  O  0 1 N N N N N N 174.271 146.401 137.272 1.198  -1.710 -0.216 O34  A1D8D 33 
A1D8D C35  C25 C  0 1 N N N N N N 178.375 147.097 132.748 -1.321 4.295  -0.029 C35  A1D8D 34 
A1D8D N36  N5  N  0 1 N N N N N N 177.926 144.799 132.109 -3.149 5.750  -0.697 N36  A1D8D 35 
A1D8D C37  C26 C  0 1 N N N N N N 177.466 145.889 132.921 -2.732 4.348  -0.554 C37  A1D8D 36 
A1D8D O38  O6  O  0 1 N N N N N N 178.704 147.365 131.649 -0.769 5.313  0.330  O38  A1D8D 37 
A1D8D BR17 BR1 BR 0 0 N N N N N N 184.381 148.391 128.987 -4.641 -1.979 -2.223 BR17 A1D8D 38 
A1D8D H1   H1  H  0 1 N N N N N N 183.845 151.298 129.248 -3.381 -3.821 -0.289 H1   A1D8D 39 
A1D8D H2   H2  H  0 1 N N N N N N 184.782 153.309 130.638 0.317  -3.162 2.135  H2   A1D8D 40 
A1D8D H3   H3  H  0 1 N N N N N N 183.969 153.028 129.061 0.128  -4.932 2.154  H3   A1D8D 41 
A1D8D H4   H4  H  0 1 N N N N N N 183.909 154.652 129.826 0.062  -4.046 0.611  H4   A1D8D 42 
A1D8D H5   H5  H  0 1 N N N N N N 176.037 148.030 136.137 -0.106 0.479  0.374  H5   A1D8D 43 
A1D8D H6   H6  H  0 1 N N N N N N 175.462 144.042 137.575 3.663  -1.113 -0.853 H6   A1D8D 44 
A1D8D H7   H7  H  0 1 N N N N N N 179.242 145.189 135.887 3.211  3.105  -0.323 H7   A1D8D 45 
A1D8D H8   H8  H  0 1 N N N N N N 179.567 149.993 134.013 -2.308 2.111  -0.802 H8   A1D8D 46 
A1D8D H9   H9  H  0 1 N N N N N N 179.534 149.367 132.330 -0.745 1.273  -0.957 H9   A1D8D 47 
A1D8D H10  H10 H  0 1 N N N N N N 181.724 149.348 134.359 -0.758 1.012  1.579  H10  A1D8D 48 
A1D8D H11  H11 H  0 1 N N N N N N 182.638 146.072 134.174 -3.934 1.718  3.344  H11  A1D8D 49 
A1D8D H12  H12 H  0 1 N N N N N N 182.823 147.770 131.443 -3.347 0.384  -1.012 H12  A1D8D 50 
A1D8D H13  H13 H  0 1 N N N N N N 181.449 151.609 132.791 -1.047 -1.249 2.187  H13  A1D8D 51 
A1D8D H14  H14 H  0 1 N N N N N N 183.394 153.689 132.685 -2.167 -5.258 0.271  H14  A1D8D 52 
A1D8D H15  H15 H  0 1 N N N N N N 182.570 155.032 131.821 -2.073 -5.965 1.902  H15  A1D8D 53 
A1D8D H16  H16 H  0 1 N N N N N N 181.602 153.715 132.565 -3.486 -4.988 1.435  H16  A1D8D 54 
A1D8D H17  H17 H  0 1 N N N N N N 180.475 153.277 130.368 -3.119 -3.512 3.418  H17  A1D8D 55 
A1D8D H18  H18 H  0 1 N N N N N N 181.423 154.634 129.670 -1.707 -4.489 3.884  H18  A1D8D 56 
A1D8D H19  H19 H  0 1 N N N N N N 181.483 153.010 128.905 -1.539 -2.731 3.666  H19  A1D8D 57 
A1D8D H20  H20 H  0 1 N N N N N N 177.435 142.489 137.555 5.192  2.019  -1.432 H20  A1D8D 58 
A1D8D H21  H21 H  0 1 N N N N N N 180.349 141.247 133.693 6.048  -2.688 0.803  H21  A1D8D 59 
A1D8D H22  H22 H  0 1 N N N N N N 182.453 143.085 136.907 9.049  -0.385 -1.202 H22  A1D8D 60 
A1D8D H23  H23 H  0 1 N N N N N N 183.521 142.073 135.149 8.668  -3.318 -0.569 H23  A1D8D 61 
A1D8D H24  H24 H  0 1 N N N N N N 173.855 145.639 137.658 0.875  -2.016 -1.074 H24  A1D8D 62 
A1D8D H25  H25 H  0 1 N N N N N N 177.321 144.013 132.232 -4.093 5.813  -1.048 H25  A1D8D 63 
A1D8D H26  H26 H  0 1 N N N N N N 177.923 145.075 131.148 -3.054 6.246  0.176  H26  A1D8D 64 
A1D8D H28  H28 H  0 1 N N N N N N 176.443 146.159 132.620 -2.778 3.855  -1.525 H28  A1D8D 65 
A1D8D H29  H29 H  0 1 N N N N N N 177.469 145.581 133.977 -3.399 3.841  0.143  H29  A1D8D 66 
# 
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 
A1D8D BR17 C09 SING N N 1  
A1D8D C16  C13 SING N N 2  
A1D8D C15  C13 SING N N 3  
A1D8D C10  C09 DOUB Y N 4  
A1D8D C10  C11 SING Y N 5  
A1D8D C09  C08 SING Y N 6  
A1D8D C13  C11 SING N N 7  
A1D8D C13  C14 SING N N 8  
A1D8D C11  C12 DOUB Y N 9  
A1D8D C08  C07 DOUB Y N 10 
A1D8D O38  C35 DOUB N N 11 
A1D8D C12  C07 SING Y N 12 
A1D8D N36  C37 SING N N 13 
A1D8D C07  C04 SING N N 14 
A1D8D O05  C01 DOUB N N 15 
A1D8D C35  C37 SING N N 16 
A1D8D C35  N02 SING N N 17 
A1D8D C03  C04 SING N N 18 
A1D8D C03  N02 SING N N 19 
A1D8D C04  C01 SING N N 20 
A1D8D C01  O06 SING N N 21 
A1D8D N02  C18 SING N N 22 
A1D8D O33  C30 SING N N 23 
A1D8D C29  C30 DOUB Y N 24 
A1D8D C29  N28 SING Y N 25 
A1D8D C30  C31 SING Y N 26 
A1D8D N28  C27 DOUB Y N 27 
A1D8D C18  C19 SING N N 28 
A1D8D C18  O25 DOUB N N 29 
A1D8D C19  C24 DOUB Y N 30 
A1D8D C19  C20 SING Y N 31 
A1D8D C24  C23 SING Y N 32 
A1D8D C20  C21 DOUB Y N 33 
A1D8D C27  N32 SING Y N 34 
A1D8D C27  N26 SING N N 35 
A1D8D C31  N32 DOUB Y N 36 
A1D8D C23  N26 SING N N 37 
A1D8D C23  C22 DOUB Y N 38 
A1D8D C21  C22 SING Y N 39 
A1D8D C21  O34 SING N N 40 
A1D8D C10  H1  SING N N 41 
A1D8D C15  H2  SING N N 42 
A1D8D C15  H3  SING N N 43 
A1D8D C15  H4  SING N N 44 
A1D8D C20  H5  SING N N 45 
A1D8D C22  H6  SING N N 46 
A1D8D C24  H7  SING N N 47 
A1D8D C03  H8  SING N N 48 
A1D8D C03  H9  SING N N 49 
A1D8D C04  H10 SING N N 50 
A1D8D O06  H11 SING N N 51 
A1D8D C08  H12 SING N N 52 
A1D8D C12  H13 SING N N 53 
A1D8D C14  H14 SING N N 54 
A1D8D C14  H15 SING N N 55 
A1D8D C14  H16 SING N N 56 
A1D8D C16  H17 SING N N 57 
A1D8D C16  H18 SING N N 58 
A1D8D C16  H19 SING N N 59 
A1D8D N26  H20 SING N N 60 
A1D8D C29  H21 SING N N 61 
A1D8D C31  H22 SING N N 62 
A1D8D O33  H23 SING N N 63 
A1D8D O34  H24 SING N N 64 
A1D8D N36  H25 SING N N 65 
A1D8D N36  H26 SING N N 66 
A1D8D C37  H28 SING N N 67 
A1D8D C37  H29 SING N N 68 
# 
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 
A1D8D InChI            InChI                1.06  "InChI=1S/C26H28BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(24(37)38)13-32(22(35)10-28)23(36)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,11-12,21,33-34H,10,13,28H2,1-3H3,(H,37,38)(H,29,30,31)/t21-/m1/s1" 
A1D8D InChIKey         InChI                1.06  HZJOPOJFLMXGKA-OAQYLSRUSA-N                                                                                                                                                                                       
A1D8D SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1cc(Br)cc(c1)[C@@H](CN(C(=O)CN)C(=O)c2cc(O)cc(Nc3ncc(O)cn3)c2)C(O)=O"                                                                                                                                   
A1D8D SMILES           CACTVS               3.385 "CC(C)(C)c1cc(Br)cc(c1)[CH](CN(C(=O)CN)C(=O)c2cc(O)cc(Nc3ncc(O)cn3)c2)C(O)=O"                                                                                                                                     
A1D8D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(cc(c1)Br)[C@@H](CN(C(=O)CN)C(=O)c2cc(cc(c2)O)Nc3ncc(cn3)O)C(=O)O"                                                                                                                                   
A1D8D SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(cc(c1)Br)C(CN(C(=O)CN)C(=O)c2cc(cc(c2)O)Nc3ncc(cn3)O)C(=O)O"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D8D 
_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})-3-[2-azanylethanoyl-[3-oxidanyl-5-[(5-oxidanylpyrimidin-2-yl)amino]phenyl]carbonyl-amino]-2-(3-bromanyl-5-~{tert}-butyl-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 
A1D8D "Create component" 2024-05-20 PDBC 
A1D8D "Initial release"  2025-10-22 RCSB 
# 
