data_A1BWM
# 
_chem_comp.id                                    A1BWM 
_chem_comp.name                                  "5-[(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl)amino]-3,3-dimethyl-2-benzofuran-1(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H30 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-12 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        542.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWM 
_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        9NAC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BWM C10 C1  C 0 1 Y N N N N N 7.345  19.569 36.848 -5.460 0.547  -0.388 C10 A1BWM 1  
A1BWM C11 C2  C 0 1 Y N N N N N 6.367  19.988 36.000 -6.560 0.061  0.329  C11 A1BWM 2  
A1BWM C12 C3  C 0 1 Y N N N N N 6.645  20.120 34.640 -6.426 -1.104 1.091  C12 A1BWM 3  
A1BWM C13 C4  C 0 1 Y N N N N N 7.894  19.844 34.154 -5.218 -1.761 1.132  C13 A1BWM 4  
A1BWM C14 C5  C 0 1 N N N N N N 6.743  19.518 38.253 -5.931 1.795  -1.092 C14 A1BWM 5  
A1BWM C16 C6  C 0 1 N N N N N N 5.121  20.267 36.771 -7.695 0.967  0.090  C16 A1BWM 6  
A1BWM C17 C7  C 0 1 N N N N N N 6.783  18.069 38.733 -5.116 3.002  -0.624 C17 A1BWM 7  
A1BWM C18 C8  C 0 1 N N N N N N 7.535  20.463 39.139 -5.797 1.626  -2.606 C18 A1BWM 8  
A1BWM C22 C9  C 0 1 Y N N N N N 15.175 18.571 36.456 1.825  0.936  0.223  C22 A1BWM 9  
A1BWM C2  C10 C 0 1 Y N N N N N 11.436 19.035 35.016 -1.725 -1.228 0.398  C2  A1BWM 10 
A1BWM C21 C11 C 0 1 N N S N N N 11.889 19.546 39.147 1.764  -3.400 0.191  C21 A1BWM 11 
A1BWM C24 C12 C 0 1 Y N N N N N 16.859 18.428 37.795 3.268  2.490  0.158  C24 A1BWM 12 
A1BWM C27 C13 C 0 1 N N N N N N 17.646 18.417 39.099 3.928  3.844  0.133  C27 A1BWM 13 
A1BWM C28 C14 C 0 1 Y N N N N N 11.490 18.309 39.931 3.015  -3.901 -0.482 C28 A1BWM 14 
A1BWM C29 C15 C 0 1 N N N N N N 12.384 20.621 40.098 1.714  -3.922 1.628  C29 A1BWM 15 
A1BWM C31 C16 C 0 1 Y N N N N N 12.199 17.145 39.772 4.225  -3.277 -0.245 C31 A1BWM 16 
A1BWM C32 C17 C 0 1 Y N N N N N 11.831 16.030 40.506 5.374  -3.736 -0.862 C32 A1BWM 17 
A1BWM C33 C18 C 0 1 Y N N N N N 10.762 16.114 41.373 5.312  -4.821 -1.717 C33 A1BWM 18 
A1BWM C34 C19 C 0 1 Y N N N N N 10.055 17.286 41.533 4.102  -5.446 -1.954 C34 A1BWM 19 
A1BWM C35 C20 C 0 1 Y N N N N N 10.424 18.407 40.805 2.954  -4.989 -1.333 C35 A1BWM 20 
A1BWM C36 C21 C 0 1 N N N N N N 17.596 19.700 39.809 4.869  3.977  1.335  C36 A1BWM 21 
A1BWM C37 C22 C 0 1 N N N N N N 18.326 19.678 41.156 5.594  5.324  1.259  C37 A1BWM 22 
A1BWM C39 C23 C 0 1 N N N N N N 17.751 17.313 41.388 5.471  5.340  -1.136 C39 A1BWM 23 
A1BWM C4  C24 C 0 1 Y N N N N N 12.805 19.031 36.844 0.577  -1.242 0.273  C4  A1BWM 24 
A1BWM C40 C25 C 0 1 N N N N N N 17.101 17.378 39.997 4.741  3.994  -1.156 C40 A1BWM 25 
A1BWM C5  C26 C 0 1 Y N N N N N 13.870 18.737 35.996 0.567  0.169  0.286  C5  A1BWM 26 
A1BWM C6  C27 C 0 1 Y N N N N N 13.654 18.601 34.641 -0.668 0.820  0.358  C6  A1BWM 27 
A1BWM C8  C28 C 0 1 Y N N N N N 8.903  19.424 35.007 -4.128 -1.271 0.417  C8  A1BWM 28 
A1BWM C9  C29 C 0 1 Y N N N N N 8.644  19.271 36.348 -4.259 -0.114 -0.348 C9  A1BWM 29 
A1BWM N1  N1  N 0 1 Y N N N N N 12.427 18.775 34.177 -1.772 0.097  0.412  N1  A1BWM 30 
A1BWM N20 N2  N 0 1 N N N N N N 12.993 19.203 38.265 1.769  -1.935 0.203  N20 A1BWM 31 
A1BWM N23 N3  N 0 1 Y N N N N N 15.576 18.621 37.705 1.949  2.253  0.228  N23 A1BWM 32 
A1BWM N25 N4  N 0 1 Y N N N N N 17.305 18.227 36.557 3.874  1.339  0.124  N25 A1BWM 33 
A1BWM N3  N5  N 0 1 Y N N N N N 11.598 19.177 36.318 -0.580 -1.890 0.330  N3  A1BWM 34 
A1BWM N7  N6  N 0 1 N N N N N N 10.156 19.172 34.377 -2.909 -1.941 0.462  N7  A1BWM 35 
A1BWM O15 O1  O 0 1 N N N N N N 5.397  19.964 38.120 -7.329 1.967  -0.729 O15 A1BWM 36 
A1BWM O19 O2  O 0 1 N N N N N N 4.122  20.767 36.338 -8.804 0.830  0.567  O19 A1BWM 37 
A1BWM O26 O3  O 0 1 Y N N N N N 16.226 18.315 35.671 3.068  0.433  0.157  O26 A1BWM 38 
A1BWM O30 O4  O 0 1 N N N N N N 13.532 20.119 40.730 2.914  -3.554 2.310  O30 A1BWM 39 
A1BWM O38 O5  O 0 1 N N N N N N 17.901 18.607 42.051 6.305  5.411  0.022  O38 A1BWM 40 
A1BWM H1  H1  H 0 1 N N N N N N 5.867  20.443 33.964 -7.269 -1.486 1.647  H1  A1BWM 41 
A1BWM H2  H2  H 0 1 N N N N N N 8.095  19.954 33.099 -5.115 -2.661 1.720  H2  A1BWM 42 
A1BWM H3  H3  H 0 1 N N N N N N 6.354  18.005 39.744 -4.062 2.839  -0.852 H3  A1BWM 43 
A1BWM H4  H4  H 0 1 N N N N N N 6.198  17.439 38.047 -5.464 3.898  -1.138 H4  A1BWM 44 
A1BWM H5  H5  H 0 1 N N N N N N 7.825  17.718 38.754 -5.240 3.129  0.451  H5  A1BWM 45 
A1BWM H6  H6  H 0 1 N N N N N N 7.121  20.445 40.158 -6.403 0.781  -2.933 H6  A1BWM 46 
A1BWM H7  H7  H 0 1 N N N N N N 8.588  20.145 39.165 -6.140 2.533  -3.105 H7  A1BWM 47 
A1BWM H8  H8  H 0 1 N N N N N N 7.471  21.484 38.735 -4.753 1.445  -2.861 H8  A1BWM 48 
A1BWM H9  H9  H 0 1 N N N N N N 11.029 19.920 38.572 0.890  -3.756 -0.356 H9  A1BWM 49 
A1BWM H10 H10 H 0 1 N N N N N N 18.694 18.175 38.868 3.166  4.622  0.178  H10 A1BWM 50 
A1BWM H11 H11 H 0 1 N N N N N N 12.631 21.535 39.538 0.856  -3.489 2.142  H11 A1BWM 51 
A1BWM H12 H12 H 0 1 N N N N N N 11.610 20.848 40.846 1.620  -5.008 1.617  H12 A1BWM 52 
A1BWM H13 H13 H 0 1 N N N N N N 13.031 17.099 39.085 4.273  -2.429 0.423  H13 A1BWM 53 
A1BWM H14 H14 H 0 1 N N N N N N 12.376 15.104 40.400 6.319  -3.248 -0.677 H14 A1BWM 54 
A1BWM H15 H15 H 0 1 N N N N N N 10.472 15.241 41.940 6.209  -5.179 -2.200 H15 A1BWM 55 
A1BWM H16 H16 H 0 1 N N N N N N 9.222  17.331 42.219 4.054  -6.293 -2.622 H16 A1BWM 56 
A1BWM H17 H17 H 0 1 N N N N N N 9.889  19.338 40.919 2.010  -5.480 -1.516 H17 A1BWM 57 
A1BWM H18 H18 H 0 1 N N N N N N 18.060 20.469 39.173 4.290  3.927  2.258  H18 A1BWM 58 
A1BWM H19 H19 H 0 1 N N N N N N 16.542 19.959 39.988 5.599  3.169  1.317  H19 A1BWM 59 
A1BWM H20 H20 H 0 1 N N N N N N 19.402 19.559 40.963 4.865  6.132  1.317  H20 A1BWM 60 
A1BWM H21 H21 H 0 1 N N N N N N 18.148 20.639 41.660 6.296  5.406  2.089  H21 A1BWM 61 
A1BWM H22 H22 H 0 1 N N N N N N 17.129 16.670 42.028 6.085  5.434  -2.032 H22 A1BWM 62 
A1BWM H23 H23 H 0 1 N N N N N N 18.750 16.865 41.279 4.741  6.149  -1.109 H23 A1BWM 63 
A1BWM H24 H24 H 0 1 N N N N N N 16.027 17.573 40.131 5.469  3.186  -1.224 H24 A1BWM 64 
A1BWM H25 H25 H 0 1 N N N N N N 17.238 16.401 39.511 4.071  3.956  -2.016 H25 A1BWM 65 
A1BWM H26 H26 H 0 1 N N N N N N 14.468 18.358 33.974 -0.718 1.899  0.371  H26 A1BWM 66 
A1BWM H27 H27 H 0 1 N N N N N N 9.419  18.928 37.017 -3.414 0.266  -0.903 H27 A1BWM 67 
A1BWM H28 H28 H 0 1 N N N N N N 13.367 18.340 38.605 2.609  -1.453 0.162  H28 A1BWM 68 
A1BWM H29 H29 H 0 1 N N N N N N 10.143 19.080 33.381 -2.889 -2.908 0.539  H29 A1BWM 69 
A1BWM H30 H30 H 0 1 N N N N N N 13.870 20.768 41.335 2.951  -3.853 3.229  H30 A1BWM 70 
# 
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 
A1BWM C13 C12 DOUB Y N 1  
A1BWM C13 C8  SING Y N 2  
A1BWM N1  C6  DOUB Y N 3  
A1BWM N1  C2  SING Y N 4  
A1BWM N7  C8  SING N N 5  
A1BWM N7  C2  SING N N 6  
A1BWM C12 C11 SING Y N 7  
A1BWM C6  C5  SING Y N 8  
A1BWM C8  C9  DOUB Y N 9  
A1BWM C2  N3  DOUB Y N 10 
A1BWM O26 C22 SING Y N 11 
A1BWM O26 N25 SING Y N 12 
A1BWM C5  C22 SING N N 13 
A1BWM C5  C4  DOUB Y N 14 
A1BWM C11 C16 SING N N 15 
A1BWM C11 C10 DOUB Y N 16 
A1BWM N3  C4  SING Y N 17 
A1BWM O19 C16 DOUB N N 18 
A1BWM C9  C10 SING Y N 19 
A1BWM C22 N23 DOUB Y N 20 
A1BWM N25 C24 DOUB Y N 21 
A1BWM C16 O15 SING N N 22 
A1BWM C4  N20 SING N N 23 
A1BWM C10 C14 SING N N 24 
A1BWM N23 C24 SING Y N 25 
A1BWM C24 C27 SING N N 26 
A1BWM O15 C14 SING N N 27 
A1BWM C14 C17 SING N N 28 
A1BWM C14 C18 SING N N 29 
A1BWM N20 C21 SING N N 30 
A1BWM C27 C36 SING N N 31 
A1BWM C27 C40 SING N N 32 
A1BWM C21 C28 SING N N 33 
A1BWM C21 C29 SING N N 34 
A1BWM C31 C28 DOUB Y N 35 
A1BWM C31 C32 SING Y N 36 
A1BWM C36 C37 SING N N 37 
A1BWM C28 C35 SING Y N 38 
A1BWM C40 C39 SING N N 39 
A1BWM C29 O30 SING N N 40 
A1BWM C32 C33 DOUB Y N 41 
A1BWM C35 C34 DOUB Y N 42 
A1BWM C37 O38 SING N N 43 
A1BWM C33 C34 SING Y N 44 
A1BWM C39 O38 SING N N 45 
A1BWM C12 H1  SING N N 46 
A1BWM C13 H2  SING N N 47 
A1BWM C17 H3  SING N N 48 
A1BWM C17 H4  SING N N 49 
A1BWM C17 H5  SING N N 50 
A1BWM C18 H6  SING N N 51 
A1BWM C18 H7  SING N N 52 
A1BWM C18 H8  SING N N 53 
A1BWM C21 H9  SING N N 54 
A1BWM C27 H10 SING N N 55 
A1BWM C29 H11 SING N N 56 
A1BWM C29 H12 SING N N 57 
A1BWM C31 H13 SING N N 58 
A1BWM C32 H14 SING N N 59 
A1BWM C33 H15 SING N N 60 
A1BWM C34 H16 SING N N 61 
A1BWM C35 H17 SING N N 62 
A1BWM C36 H18 SING N N 63 
A1BWM C36 H19 SING N N 64 
A1BWM C37 H20 SING N N 65 
A1BWM C37 H21 SING N N 66 
A1BWM C39 H22 SING N N 67 
A1BWM C39 H23 SING N N 68 
A1BWM C40 H24 SING N N 69 
A1BWM C40 H25 SING N N 70 
A1BWM C6  H26 SING N N 71 
A1BWM C9  H27 SING N N 72 
A1BWM N20 H28 SING N N 73 
A1BWM N7  H29 SING N N 74 
A1BWM O30 H30 SING N N 75 
# 
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 
A1BWM SMILES           ACDLabs              14.52   "CC1(C)OC(=O)c2ccc(cc21)Nc1ncc(c2nc(no2)C2CCOCC2)c(NC(CO)c2ccccc2)n1"                                                                                                                                                     
A1BWM InChI            InChI                1.06    "InChI=1S/C29H30N6O5/c1-29(2)22-14-19(8-9-20(22)27(37)39-29)31-28-30-15-21(26-33-24(35-40-26)18-10-12-38-13-11-18)25(34-28)32-23(16-36)17-6-4-3-5-7-17/h3-9,14-15,18,23,36H,10-13,16H2,1-2H3,(H2,30,31,32,34)/t23-/m1/s1" 
A1BWM InChIKey         InChI                1.06    CJEDRQLHKUFXRG-HSZRJFAPSA-N                                                                                                                                                                                               
A1BWM SMILES_CANONICAL CACTVS               3.385   "CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5onc(n5)C6CCOCC6)cc12"                                                                                                                                                 
A1BWM SMILES           CACTVS               3.385   "CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4ccccc4)n3)c5onc(n5)C6CCOCC6)cc12"                                                                                                                                                  
A1BWM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nc(no5)C6CCOCC6)C"                                                                                                                                                 
A1BWM SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC(CO)c4ccccc4)c5nc(no5)C6CCOCC6)C"                                                                                                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BWM "SYSTEMATIC NAME" ACDLabs              14.52   "5-[(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl)amino]-3,3-dimethyl-2-benzofuran-1(3H)-one"  
A1BWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3,3-dimethyl-5-[[5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1~{S})-2-oxidanyl-1-phenyl-ethyl]amino]pyrimidin-2-yl]amino]-2-benzofuran-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BWM "Create component" 2025-02-12 RCSB 
A1BWM "Initial release"  2025-06-25 RCSB 
# 
