data_XOI
# 
_chem_comp.id                                    XOI 
_chem_comp.name                                  "1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H30 Cl F4 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-06 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        636.040 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XOI 
_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        8UN3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
XOI N1  N1  N  0 1 N N N N N N 3.046  30.649 -12.647 -3.975 -4.224 -0.117 N1  XOI 1  
XOI C7  C1  C  0 1 Y N N N N N 8.244  24.709 -13.020 2.660  -0.512 -0.386 C7  XOI 2  
XOI C8  C2  C  0 1 Y N N N N N 7.047  24.041 -12.997 1.852  0.606  -0.525 C8  XOI 3  
XOI N2  N2  N  0 1 N N N N N N 4.151  28.128 -13.120 -2.069 -2.212 -0.480 N2  XOI 4  
XOI C9  C3  C  0 1 Y N N N N N 5.803  24.715 -12.982 0.465  0.470  -0.428 C9  XOI 5  
XOI O1  O1  O  0 1 N N N N N N 2.411  23.900 -13.098 -2.479 2.428  -0.503 O1  XOI 6  
XOI C1  C4  C  0 1 Y N N N N N 11.314 22.610 -12.121 6.225  0.558  0.111  C1  XOI 7  
XOI C5  C5  C  0 1 Y N N N N N 10.167 23.418 -11.937 4.854  0.445  0.285  C5  XOI 8  
XOI C6  C6  C  0 1 N N N N N N 9.716  23.700 -10.519 4.160  1.211  1.382  C6  XOI 9  
XOI N3  N3  N  0 1 Y N N N N N 3.386  25.960 -13.039 -2.231 0.134  -0.455 N3  XOI 10 
XOI C4  C7  C  0 1 Y N N N N N 9.528  23.955 -13.085 4.127  -0.384 -0.564 C4  XOI 11 
XOI C3  C8  C  0 1 Y N N N N N 11.091 23.014 -14.515 6.038  -0.965 -1.730 C3  XOI 12 
XOI C2  C9  C  0 1 Y N N N N N 11.765 22.429 -13.429 6.824  -0.157 -0.912 C2  XOI 13 
XOI N4  N4  N  0 1 Y N N N N N 4.662  23.955 -12.995 -0.367 1.522  -0.484 N4  XOI 14 
XOI N   N5  N  0 1 Y N N N N N 9.981  23.766 -14.336 4.734  -1.061 -1.531 N   XOI 15 
XOI C   C10 C  0 1 N N N N N N 12.081 21.943 -10.984 7.045  1.446  1.011  C   XOI 16 
XOI O   O2  O  0 1 N N N N N N 7.165  28.168 -12.902 0.225  -3.070 0.521  O   XOI 17 
XOI C10 C11 C  0 1 Y N N N N N 5.773  26.143 -12.981 -0.092 -0.820 -0.242 C10 XOI 18 
XOI C11 C12 C  0 1 Y N N N N N 7.036  26.805 -12.976 0.739  -1.907 0.048  C11 XOI 19 
XOI C12 C13 C  0 1 Y N N N N N 8.218  26.105 -13.000 2.106  -1.763 -0.079 C12 XOI 20 
XOI C13 C14 C  0 1 N N N N N N 6.246  28.881 -12.067 -0.809 -2.952 1.503  C13 XOI 21 
XOI C14 C15 C  0 1 N N S N N N 5.045  29.245 -12.843 -2.180 -2.862 0.833  C14 XOI 22 
XOI C15 C16 C  0 1 N N N N N N 4.283  30.234 -11.984 -2.730 -4.284 0.661  C15 XOI 23 
XOI C16 C17 C  0 1 N N N N N N 2.226  29.602 -13.272 -3.952 -3.496 -1.396 C16 XOI 24 
XOI C17 C18 C  0 1 N N N N N N 3.101  28.605 -14.013 -3.380 -2.099 -1.141 C17 XOI 25 
XOI C18 C19 C  0 1 Y N N N N N 4.451  26.750 -13.019 -1.492 -0.962 -0.391 C18 XOI 26 
XOI C19 C20 C  0 1 Y N N N N N 3.525  24.641 -13.038 -1.673 1.341  -0.480 C19 XOI 27 
XOI C20 C21 C  0 1 N N N N N N 1.142  24.584 -13.129 -1.843 3.707  -0.530 C20 XOI 28 
XOI C21 C22 C  0 1 N N S N N N 0.026  23.563 -13.191 -2.907 4.806  -0.554 C21 XOI 29 
XOI C22 C23 C  0 1 N N N N N N -0.334 22.985 -11.828 -2.243 6.197  -0.710 C22 XOI 30 
XOI C23 C24 C  0 1 N N R N N N -0.100 21.517 -11.916 -3.320 7.129  -0.095 C23 XOI 31 
XOI C24 C25 C  0 1 N N N N N N 0.703  21.285 -13.114 -3.899 6.280  1.057  C24 XOI 32 
XOI C25 C26 C  0 1 N N N N N N -0.750 22.064 -14.902 -4.848 4.075  0.711  C25 XOI 33 
XOI C26 C27 C  0 1 N N N N N N 2.672  31.939 -12.519 -5.100 -4.820 0.324  C26 XOI 34 
XOI C27 C28 C  0 1 N N N N N N 1.409  32.360 -13.180 -6.361 -4.649 -0.415 C27 XOI 35 
XOI C28 C29 C  0 1 N N N N N N 0.880  33.505 -12.958 -7.492 -5.148 0.076  C28 XOI 36 
XOI F   F1  F  0 1 N N N N N N 8.902  24.751 -10.400 3.804  2.480  0.911  F   XOI 37 
XOI F1  F2  F  0 1 N N N N N N 9.057  22.663 -9.982  3.009  0.520  1.776  F1  XOI 38 
XOI F2  F3  F  0 1 N N N N N N 10.739 23.970 -9.704  5.021  1.344  2.476  F2  XOI 39 
XOI F3  F4  F  0 1 N N N N N N -1.343 20.872 -12.098 -4.310 7.431  -1.037 F3  XOI 40 
XOI N5  N6  N  0 1 N N N N N N 0.355  22.388 -14.012 -3.612 4.868  0.745  N5  XOI 41 
XOI N6  N7  N  0 1 N N N N N N 11.502 22.841 -15.802 6.633  -1.691 -2.754 N6  XOI 42 
XOI O2  O3  O  0 1 N N N N N N 3.344  32.744 -11.883 -5.074 -5.500 1.332  O2  XOI 43 
XOI CL  CL1 CL 0 0 N N N N N N 9.698  26.988 -12.981 3.145  -3.137 0.142  CL  XOI 44 
XOI H7  H1  H  0 1 N N N N N N 7.054  22.961 -12.990 2.293  1.576  -0.707 H7  XOI 45 
XOI H6  H2  H  0 1 N N N N N N 12.645 21.830 -13.610 7.888  -0.083 -1.079 H6  XOI 46 
XOI H4  H3  H  0 1 N N N N N N 12.867 22.623 -10.623 7.325  0.894  1.909  H4  XOI 47 
XOI H5  H4  H  0 1 N N N N N N 11.389 21.713 -10.161 7.945  1.765  0.486  H5  XOI 48 
XOI H3  H5  H  0 1 N N N N N N 12.540 21.012 -11.348 6.458  2.321  1.291  H3  XOI 49 
XOI H8  H6  H  0 1 N N N N N N 5.954  28.244 -11.219 -0.785 -3.825 2.156  H8  XOI 50 
XOI H9  H7  H  0 1 N N N N N N 6.728  29.795 -11.690 -0.639 -2.054 2.097  H9  XOI 51 
XOI H   H8  H  0 1 N N N N N N 5.342  29.733 -13.783 -2.856 -2.287 1.466  H   XOI 52 
XOI H11 H9  H  0 1 N N N N N N 4.036  29.761 -11.022 -2.934 -4.717 1.641  H11 XOI 53 
XOI H10 H10 H  0 1 N N N N N N 4.912  31.119 -11.807 -2.000 -4.897 0.134  H10 XOI 54 
XOI H13 H11 H  0 1 N N N N N N 1.527  30.067 -13.983 -3.322 -4.027 -2.110 H13 XOI 55 
XOI H12 H12 H  0 1 N N N N N N 1.658  29.074 -12.492 -4.965 -3.414 -1.790 H12 XOI 56 
XOI H14 H13 H  0 1 N N N N N N 2.488  27.755 -14.346 -4.062 -1.540 -0.501 H14 XOI 57 
XOI H15 H14 H  0 1 N N N N N N 3.556  29.094 -14.887 -3.264 -1.577 -2.091 H15 XOI 58 
XOI H16 H15 H  0 1 N N N N N N 1.096  25.233 -14.016 -1.221 3.823  0.357  H16 XOI 59 
XOI H17 H16 H  0 1 N N N N N N 1.031  25.195 -12.221 -1.221 3.785  -1.422 H17 XOI 60 
XOI H1  H17 H  0 1 N N N N N N -0.868 24.051 -13.606 -3.615 4.631  -1.364 H1  XOI 61 
XOI H19 H18 H  0 1 N N N N N N 0.304  23.425 -11.048 -1.312 6.251  -0.145 H19 XOI 62 
XOI H18 H19 H  0 1 N N N N N N -1.390 23.188 -11.596 -2.075 6.434  -1.760 H18 XOI 63 
XOI H2  H20 H  0 1 N N N N N N 0.420  21.154 -11.017 -2.866 8.042  0.290  H2  XOI 64 
XOI H21 H21 H  0 1 N N N N N N 0.448  20.317 -13.571 -3.422 6.556  1.997  H21 XOI 65 
XOI H20 H22 H  0 1 N N N N N N 1.776  21.305 -12.872 -4.975 6.436  1.128  H20 XOI 66 
XOI H23 H23 H  0 1 N N N N N N -0.488 21.184 -15.508 -4.607 3.034  0.493  H23 XOI 67 
XOI H24 H24 H  0 1 N N N N N N -1.648 21.844 -14.306 -5.347 4.137  1.678  H24 XOI 68 
XOI H22 H25 H  0 1 N N N N N N -0.950 22.919 -15.565 -5.509 4.464  -0.064 H22 XOI 69 
XOI H25 H26 H  0 1 N N N N N N 0.924  31.682 -13.866 -6.368 -4.119 -1.356 H25 XOI 70 
XOI H26 H27 H  0 1 N N N N N N -0.039 33.781 -13.454 -7.485 -5.678 1.016  H26 XOI 71 
XOI H27 H28 H  0 1 N N N N N N 1.353  34.195 -12.274 -8.418 -5.022 -0.467 H27 XOI 72 
XOI H29 H30 H  0 1 N N N N N N 10.880 23.324 -16.419 6.093  -2.265 -3.319 H29 XOI 73 
XOI H28 H31 H  0 1 N N N N N N 12.427 23.206 -15.908 7.589  -1.624 -2.904 H28 XOI 74 
# 
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 
XOI N6  C3  SING N N 1  
XOI C25 N5  SING N N 2  
XOI C3  N   DOUB Y N 3  
XOI C3  C2  SING Y N 4  
XOI N   C4  SING Y N 5  
XOI C17 C16 SING N N 6  
XOI C17 N2  SING N N 7  
XOI N5  C21 SING N N 8  
XOI N5  C24 SING N N 9  
XOI C2  C1  DOUB Y N 10 
XOI C16 N1  SING N N 11 
XOI C21 C20 SING N N 12 
XOI C21 C22 SING N N 13 
XOI C27 C28 DOUB N N 14 
XOI C27 C26 SING N N 15 
XOI C20 O1  SING N N 16 
XOI N2  C18 SING N N 17 
XOI N2  C14 SING N N 18 
XOI C24 C23 SING N N 19 
XOI O1  C19 SING N N 20 
XOI C4  C7  SING N N 21 
XOI C4  C5  DOUB Y N 22 
XOI N3  C19 DOUB Y N 23 
XOI N3  C18 SING Y N 24 
XOI C19 N4  SING Y N 25 
XOI C7  C12 SING Y N 26 
XOI C7  C8  DOUB Y N 27 
XOI C18 C10 DOUB Y N 28 
XOI C12 CL  SING N N 29 
XOI C12 C11 DOUB Y N 30 
XOI C8  C9  SING Y N 31 
XOI N4  C9  DOUB Y N 32 
XOI C9  C10 SING Y N 33 
XOI C10 C11 SING Y N 34 
XOI C11 O   SING N N 35 
XOI O   C13 SING N N 36 
XOI C14 C13 SING N N 37 
XOI C14 C15 SING N N 38 
XOI N1  C26 SING N N 39 
XOI N1  C15 SING N N 40 
XOI C26 O2  DOUB N N 41 
XOI C1  C5  SING Y N 42 
XOI C1  C   SING N N 43 
XOI F3  C23 SING N N 44 
XOI C5  C6  SING N N 45 
XOI C23 C22 SING N N 46 
XOI C6  F   SING N N 47 
XOI C6  F1  SING N N 48 
XOI C6  F2  SING N N 49 
XOI C8  H7  SING N N 50 
XOI C2  H6  SING N N 51 
XOI C   H4  SING N N 52 
XOI C   H5  SING N N 53 
XOI C   H3  SING N N 54 
XOI C13 H8  SING N N 55 
XOI C13 H9  SING N N 56 
XOI C14 H   SING N N 57 
XOI C15 H11 SING N N 58 
XOI C15 H10 SING N N 59 
XOI C16 H13 SING N N 60 
XOI C16 H12 SING N N 61 
XOI C17 H14 SING N N 62 
XOI C17 H15 SING N N 63 
XOI C20 H16 SING N N 64 
XOI C20 H17 SING N N 65 
XOI C21 H1  SING N N 66 
XOI C22 H19 SING N N 67 
XOI C22 H18 SING N N 68 
XOI C23 H2  SING N N 69 
XOI C24 H21 SING N N 70 
XOI C24 H20 SING N N 71 
XOI C25 H23 SING N N 72 
XOI C25 H24 SING N N 73 
XOI C25 H22 SING N N 74 
XOI C27 H25 SING N N 75 
XOI C28 H26 SING N N 76 
XOI C28 H27 SING N N 77 
XOI N6  H29 SING N N 78 
XOI N6  H28 SING N N 79 
# 
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 
XOI SMILES           ACDLabs              12.01 "FC(F)(F)c1c(C)cc(N)nc1c1cc2nc(OCC3CC(F)CN3C)nc3N4CCN(CC4COc(c32)c1Cl)C(=O)C=C"                                                                                                                                                           
XOI InChI            InChI                1.06  "InChI=1S/C29H30ClF4N7O3/c1-4-21(42)40-5-6-41-17(11-40)13-43-26-22-19(36-28(38-27(22)41)44-12-16-8-15(31)10-39(16)3)9-18(24(26)30)25-23(29(32,33)34)14(2)7-20(35)37-25/h4,7,9,15-17H,1,5-6,8,10-13H2,2-3H3,(H2,35,37)/t15-,16+,17+/m1/s1" 
XOI InChIKey         InChI                1.06  PZUIHLNTKXTHSI-IKGGRYGDSA-N                                                                                                                                                                                                               
XOI SMILES_CANONICAL CACTVS               3.385 "CN1C[C@H](F)C[C@H]1COc2nc3cc(c(Cl)c4OC[C@@H]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F"                                                                                                                                            
XOI SMILES           CACTVS               3.385 "CN1C[CH](F)C[CH]1COc2nc3cc(c(Cl)c4OC[CH]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F"                                                                                                                                                
XOI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OC[C@@H]5CN(CCN5c4nc(n3)OC[C@@H]6C[C@H](CN6C)F)C(=O)C=C)N"                                                                                                                                             
XOI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OCC5CN(CCN5c4nc(n3)OCC6CC(CN6C)F)C(=O)C=C)N"                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           XOI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-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 
XOI "Create component" 2023-11-06 RCSB 
XOI "Initial release"  2023-12-20 RCSB 
# 
