data_A3O
# 
_chem_comp.id                                    A3O 
_chem_comp.name                                  "methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H34 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-17 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        606.671 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A3O 
_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        8PT8 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
A3O O1  O1  O 0 1 N N N N N N 52.366 -38.600 -0.593 -10.174 2.315  1.671  O1  A3O 1  
A3O C2  C1  C 0 1 N N R N N N 54.459 -34.689 0.163  -6.792  0.582  -0.041 C2  A3O 2  
A3O C4  C2  C 0 1 N N R N N N 52.818 -36.334 -1.091 -8.669  2.228  -0.139 C4  A3O 3  
A3O C5  C3  C 0 1 N N N N N N 54.075 -36.987 -1.622 -9.122  1.711  -1.505 C5  A3O 4  
A3O C6  C4  C 0 1 N N N N N N 55.160 -36.011 -2.002 -7.897  1.231  -2.300 C6  A3O 5  
A3O C14 C5  C 0 1 N N N N N N 51.919 -37.468 -0.682 -9.855  2.785  0.605  C14 A3O 6  
A3O C16 C6  C 0 1 N N N N N N 55.064 -34.673 1.537  -6.258  -0.632 0.675  C16 A3O 7  
A3O C17 C7  C 0 1 Y N N N N N 57.293 -35.513 3.500  -3.399  -2.931 0.207  C17 A3O 8  
A3O C18 C8  C 0 1 Y N N N N N 58.488 -36.010 2.986  -3.514  -3.870 -0.803 C18 A3O 9  
A3O C19 C9  C 0 1 Y N N N N N 59.673 -35.308 3.185  -2.386  -4.337 -1.454 C19 A3O 10 
A3O C20 C10 C 0 1 Y N N N N N 59.683 -34.114 3.885  -1.138  -3.869 -1.099 C20 A3O 11 
A3O C23 C11 C 0 1 N N N N N N 58.574 -32.334 5.140  0.319   -2.415 0.305  C23 A3O 12 
A3O C26 C12 C 0 1 Y N N N N N 57.476 -30.687 6.424  2.676   -2.328 -0.021 C26 A3O 13 
A3O C27 C13 C 0 1 Y N N N N N 56.485 -29.753 6.182  2.968   -1.945 1.281  C27 A3O 14 
A3O C28 C14 C 0 1 Y N N N N N 56.450 -28.554 6.860  4.207   -1.417 1.584  C28 A3O 15 
A3O C29 C15 C 0 1 Y N N N N N 57.435 -28.234 7.800  5.162   -1.270 0.586  C29 A3O 16 
A3O C7  C16 C 0 1 N N N N N N 52.177 -35.596 -2.261 -7.628  3.333  -0.335 C7  A3O 17 
A3O C15 C17 C 0 1 N N N N N N 49.651 -38.343 -0.116 -11.689 4.287  0.854  C15 A3O 18 
A3O C10 C18 C 0 1 N N N N N N 56.017 -36.292 3.266  -4.633  -2.432 0.914  C10 A3O 19 
A3O C21 C19 C 0 1 Y N N N N N 58.490 -33.623 4.392  -1.015  -2.922 -0.081 C21 A3O 20 
A3O C22 C20 C 0 1 Y N N N N N 57.290 -34.307 4.198  -2.157  -2.454 0.571  C22 A3O 21 
A3O C30 C21 C 0 1 Y N N N N N 58.433 -29.164 7.995  4.869   -1.653 -0.716 C30 A3O 22 
A3O C31 C22 C 0 1 Y N N N N N 58.471 -30.374 7.324  3.630   -2.181 -1.019 C31 A3O 23 
A3O C33 C23 C 0 1 Y N N N N N 57.138 -25.876 8.160  7.076   0.062  -0.030 C33 A3O 24 
A3O C35 C24 C 0 1 Y N N N N N 55.858 -24.031 8.767  7.132   1.000  -2.135 C35 A3O 25 
A3O C36 C25 C 0 1 Y N N N N N 56.141 -23.420 7.554  8.338   1.604  -1.827 C36 A3O 26 
A3O C37 C26 C 0 1 Y N N N N N 56.927 -24.113 6.645  8.881   1.397  -0.556 C37 A3O 27 
A3O C39 C27 C 0 1 N N N N N N 55.296 -27.691 6.488  4.524   -1.001 2.997  C39 A3O 28 
A3O C1  C28 C 0 1 N N N N N N 55.485 -35.140 -0.829 -7.151  0.215  -1.464 C1  A3O 29 
A3O C40 C29 C 0 1 Y N N N N N 57.233 -23.447 5.354  10.169  2.027  -0.176 C40 A3O 30 
A3O C41 C30 C 0 1 Y N N N N N 56.481 -22.353 4.965  10.712  1.821  1.096  C41 A3O 31 
A3O C42 C31 C 0 1 Y N N N N N 56.751 -21.742 3.743  11.916  2.431  1.402  C42 A3O 32 
A3O C43 C32 C 0 1 Y N N N N N 57.762 -22.230 2.920  12.537  3.218  0.449  C43 A3O 33 
A3O C45 C33 C 0 1 Y N N N N N 58.218 -23.917 4.499  10.859  2.830  -1.081 C45 A3O 34 
A3O C3  C34 C 0 1 N N N N N N 53.107 -35.421 0.114  -8.052  1.086  0.669  C3  A3O 35 
A3O N2  N1  N 0 1 N N N N N N 55.146 -35.842 2.182  -5.152  -1.252 0.218  N2  A3O 36 
A3O N25 N2  N 0 1 N N N N N N 57.486 -31.839 5.719  1.421   -2.868 -0.327 N25 A3O 37 
A3O N32 N3  N 0 1 N N N N N N 57.515 -27.108 8.545  6.418   -0.734 0.893  N32 A3O 38 
A3O N34 N4  N 0 1 Y N N N N N 56.334 -25.240 9.046  6.535   0.245  -1.226 N34 A3O 39 
A3O N38 N5  N 0 1 Y N N N N N 57.422 -25.337 6.953  8.225   0.626  0.308  N38 A3O 40 
A3O N44 N6  N 0 1 Y N N N N N 58.466 -23.299 3.326  12.000  3.394  -0.743 N44 A3O 41 
A3O O2  O2  O 0 1 N N N N N N 55.447 -33.603 1.977  -6.824  -1.051 1.662  O2  A3O 42 
A3O O   O3  O 0 1 N N N N N N 50.528 -37.239 -0.316 -10.558 3.802  0.082  O   A3O 43 
A3O O4  O4  O 0 1 N N N N N N 56.624 -34.720 -0.733 -6.852  -0.862 -1.921 O4  A3O 44 
A3O O24 O5  O 0 1 N N N N N N 59.659 -31.778 5.173  0.424   -1.590 1.192  O24 A3O 45 
A3O H1  H1  H 0 1 N N N N N N 54.237 -33.640 -0.083 -6.035  1.366  -0.046 H1  A3O 46 
A3O H2  H2  H 0 1 N N N N N N 53.810 -37.574 -2.514 -9.816  0.882  -1.368 H2  A3O 47 
A3O H3  H3  H 0 1 N N N N N N 54.470 -37.659 -0.846 -9.618  2.514  -2.052 H3  A3O 48 
A3O H4  H4  H 0 1 N N N N N N 56.060 -36.565 -2.307 -8.223  0.770  -3.233 H4  A3O 49 
A3O H5  H5  H 0 1 N N N N N N 54.813 -35.385 -2.838 -7.246  2.079  -2.516 H5  A3O 50 
A3O H6  H6  H 0 1 N N N N N N 58.495 -36.938 2.434  -4.489  -4.240 -1.085 H6  A3O 51 
A3O H7  H7  H 0 1 N N N N N N 60.598 -35.700 2.788  -2.483  -5.069 -2.241 H7  A3O 52 
A3O H8  H8  H 0 1 N N N N N N 60.606 -33.573 4.034  -0.258  -4.235 -1.607 H8  A3O 53 
A3O H9  H9  H 0 1 N N N N N N 55.723 -29.968 5.447  2.225   -2.059 2.057  H9  A3O 54 
A3O H10 H10 H 0 1 N N N N N N 51.254 -35.102 -1.922 -7.306  3.705  0.638  H10 A3O 55 
A3O H11 H11 H 0 1 N N N N N N 52.877 -34.840 -2.645 -6.769  2.931  -0.873 H11 A3O 56 
A3O H12 H12 H 0 1 N N N N N N 51.937 -36.313 -3.060 -8.067  4.148  -0.909 H12 A3O 57 
A3O H13 H13 H 0 1 N N N N N N 48.650 -37.973 0.152  -12.168 5.108  0.320  H13 A3O 58 
A3O H14 H14 H 0 1 N N N N N N 49.587 -38.933 -1.042 -12.405 3.478  0.996  H14 A3O 59 
A3O H15 H15 H 0 1 N N N N N N 50.038 -38.976 0.696  -11.341 4.640  1.825  H15 A3O 60 
A3O H16 H16 H 0 1 N N N N N N 55.432 -36.255 4.197  -5.391  -3.215 0.917  H16 A3O 61 
A3O H17 H17 H 0 1 N N N N N N 56.300 -37.333 3.052  -4.381  -2.167 1.941  H17 A3O 62 
A3O H18 H18 H 0 1 N N N N N N 56.366 -33.905 4.586  -2.069  -1.721 1.360  H18 A3O 63 
A3O H19 H19 H 0 1 N N N N N N 59.219 -28.939 8.701  5.612   -1.539 -1.492 H19 A3O 64 
A3O H20 H20 H 0 1 N N N N N N 59.277 -31.070 7.505  3.403   -2.479 -2.032 H20 A3O 65 
A3O H21 H21 H 0 1 N N N N N N 55.244 -23.518 9.493  6.683   1.142  -3.106 H21 A3O 66 
A3O H22 H22 H 0 1 N N N N N N 55.761 -22.435 7.325  8.846   2.224  -2.551 H22 A3O 67 
A3O H23 H23 H 0 1 N N N N N N 54.442 -27.917 7.143  4.954   -1.844 3.537  H23 A3O 68 
A3O H24 H24 H 0 1 N N N N N N 55.577 -26.634 6.604  5.238   -0.177 2.982  H24 A3O 69 
A3O H25 H25 H 0 1 N N N N N N 55.017 -27.884 5.442  3.609   -0.679 3.495  H25 A3O 70 
A3O H26 H26 H 0 1 N N N N N N 55.694 -21.977 5.602  10.205  1.202  1.821  H26 A3O 71 
A3O H27 H27 H 0 1 N N N N N N 56.173 -20.885 3.432  12.366  2.295  2.374  H27 A3O 72 
A3O H28 H28 H 0 1 N N N N N N 57.976 -21.758 1.973  13.475  3.700  0.686  H28 A3O 73 
A3O H29 H29 H 0 1 N N N N N N 58.793 -24.788 4.775  10.453  2.995  -2.068 H29 A3O 74 
A3O H30 H30 H 0 1 N Y N N N N 52.319 -34.653 0.138  -8.771  0.271  0.755  H30 A3O 75 
A3O H31 H31 H 0 1 N N N N N N 53.040 -36.044 1.018  -7.789  1.445  1.664  H31 A3O 76 
A3O H32 H32 H 0 1 N N N N N N 54.495 -36.532 1.866  -4.699  -0.917 -0.572 H32 A3O 77 
A3O H33 H33 H 0 1 N N N N N N 56.629 -32.346 5.628  1.344   -3.569 -0.994 H33 A3O 78 
A3O H34 H34 H 0 1 N N N N N N 57.889 -27.200 9.468  6.828   -0.921 1.752  H34 A3O 79 
# 
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 
A3O C7  C4  SING N N 1  
A3O C6  C5  SING N N 2  
A3O C6  C1  SING N N 3  
A3O C5  C4  SING N N 4  
A3O C4  C14 SING N N 5  
A3O C4  C3  SING N N 6  
A3O C1  O4  DOUB N N 7  
A3O C1  C2  SING N N 8  
A3O C14 O1  DOUB N N 9  
A3O C14 O   SING N N 10 
A3O O   C15 SING N N 11 
A3O C3  C2  SING N N 12 
A3O C2  C16 SING N N 13 
A3O C16 O2  DOUB N N 14 
A3O C16 N2  SING N N 15 
A3O N2  C10 SING N N 16 
A3O C43 N44 DOUB Y N 17 
A3O C43 C42 SING Y N 18 
A3O C18 C19 DOUB Y N 19 
A3O C18 C17 SING Y N 20 
A3O C19 C20 SING Y N 21 
A3O C10 C17 SING N N 22 
A3O N44 C45 SING Y N 23 
A3O C17 C22 DOUB Y N 24 
A3O C42 C41 DOUB Y N 25 
A3O C20 C21 DOUB Y N 26 
A3O C22 C21 SING Y N 27 
A3O C21 C23 SING N N 28 
A3O C45 C40 DOUB Y N 29 
A3O C41 C40 SING Y N 30 
A3O C23 O24 DOUB N N 31 
A3O C23 N25 SING N N 32 
A3O C40 C37 SING N N 33 
A3O N25 C26 SING N N 34 
A3O C27 C26 DOUB Y N 35 
A3O C27 C28 SING Y N 36 
A3O C26 C31 SING Y N 37 
A3O C39 C28 SING N N 38 
A3O C37 N38 DOUB Y N 39 
A3O C37 C36 SING Y N 40 
A3O C28 C29 DOUB Y N 41 
A3O N38 C33 SING Y N 42 
A3O C31 C30 DOUB Y N 43 
A3O C36 C35 DOUB Y N 44 
A3O C29 C30 SING Y N 45 
A3O C29 N32 SING N N 46 
A3O C33 N32 SING N N 47 
A3O C33 N34 DOUB Y N 48 
A3O C35 N34 SING Y N 49 
A3O C2  H1  SING N N 50 
A3O C5  H2  SING N N 51 
A3O C5  H3  SING N N 52 
A3O C6  H4  SING N N 53 
A3O C6  H5  SING N N 54 
A3O C18 H6  SING N N 55 
A3O C19 H7  SING N N 56 
A3O C20 H8  SING N N 57 
A3O C27 H9  SING N N 58 
A3O C7  H10 SING N N 59 
A3O C7  H11 SING N N 60 
A3O C7  H12 SING N N 61 
A3O C15 H13 SING N N 62 
A3O C15 H14 SING N N 63 
A3O C15 H15 SING N N 64 
A3O C10 H16 SING N N 65 
A3O C10 H17 SING N N 66 
A3O C22 H18 SING N N 67 
A3O C30 H19 SING N N 68 
A3O C31 H20 SING N N 69 
A3O C35 H21 SING N N 70 
A3O C36 H22 SING N N 71 
A3O C39 H23 SING N N 72 
A3O C39 H24 SING N N 73 
A3O C39 H25 SING N N 74 
A3O C41 H26 SING N N 75 
A3O C42 H27 SING N N 76 
A3O C43 H28 SING N N 77 
A3O C45 H29 SING N N 78 
A3O C3  H30 SING N N 79 
A3O C3  H31 SING N N 80 
A3O N2  H32 SING N N 81 
A3O N25 H33 SING N N 82 
A3O N32 H34 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 
A3O InChI            InChI                1.06  "InChI=1S/C34H34N6O5/c1-21-16-25(9-10-27(21)39-33-36-15-12-28(40-33)24-8-5-14-35-20-24)38-30(42)23-7-4-6-22(17-23)19-37-31(43)26-18-34(2,32(44)45-3)13-11-29(26)41/h4-10,12,14-17,20,26H,11,13,18-19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t26-,34-/m1/s1" 
A3O InChIKey         InChI                1.06  GREBBMSDFQCEIO-OOXUFLSTSA-N                                                                                                                                                                                                                                 
A3O SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@]1(C)CCC(=O)[C@@H](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3"                                                                                                                                                                   
A3O SMILES           CACTVS               3.385 "COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3"                                                                                                                                                                      
A3O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)[C@@H]5C[C@](CCC5=O)(C)C(=O)OC"                                                                                                                                                                       
A3O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)C5CC(CCC5=O)(C)C(=O)OC"                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A3O 
_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        "methyl (1~{R},3~{R})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A3O "Create component"         2023-07-17 PDBE 
A3O "Modify leaving atom flag" 2023-08-07 PDBE 
A3O "Initial release"          2024-07-24 RCSB 
A3O "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A3O 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C3 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
