data_O5O
# 
_chem_comp.id                                    O5O 
_chem_comp.name                                  "(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-22 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        599.645 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O5O 
_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        7URB 
_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.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 
O5O N1  N1  N 0 1 Y N N -13.231 42.391 -17.818 -1.853 -1.158 -0.316 N1  O5O 1  
O5O C7  C1  C 0 1 Y N N -14.937 41.141 -16.415 -4.278 -1.411 -0.982 C7  O5O 2  
O5O C8  C2  C 0 1 Y N N -15.360 39.986 -17.141 -5.325 -0.934 -0.152 C8  O5O 3  
O5O N2  N2  N 0 1 Y N N -15.483 40.079 -14.313 -5.614 -0.998 -2.889 N2  O5O 4  
O5O C9  C3  C 0 1 Y N N -15.353 39.876 -18.557 -5.209 -0.889 1.241  C9  O5O 5  
O5O O1  O1  O 0 1 N N N -11.410 42.585 -20.478 0.468  0.454  -0.067 O1  O5O 6  
O5O C1  C4  C 0 1 N N N -10.811 41.265 -17.194 -2.926 0.847  -1.388 C1  O5O 7  
O5O C5  C5  C 0 1 N N N -12.131 39.882 -18.245 -1.775 1.269  0.340  C5  O5O 8  
O5O C6  C6  C 0 1 Y N N -14.404 42.347 -17.098 -3.009 -1.890 -0.400 C6  O5O 9  
O5O N3  N3  N 0 1 Y N N -15.022 43.511 -17.044 -2.816 -3.080 0.115  N3  O5O 10 
O5O C4  C7  C 0 1 N N N -8.401  36.974 -17.627 -5.593 4.410  -0.257 C4  O5O 11 
O5O C3  C8  C 0 1 N N N -9.992  38.799 -17.418 -3.702 2.885  -0.069 C3  O5O 12 
O5O C2  C9  C 0 1 N N N -10.589 40.006 -18.079 -2.532 2.148  -0.669 C2  O5O 13 
O5O N4  N4  N 0 1 N N N -9.947  44.228 -20.072 2.431  -0.357 0.583  N4  O5O 14 
O5O N   N5  N 0 1 N N N -9.017  38.202 -18.092 -4.456 3.693  -0.840 N   O5O 15 
O5O C   C10 C 0 1 N N N -12.187 41.371 -17.873 -1.661 0.218  -0.780 C   O5O 16 
O5O O   O2  O 0 1 N N N -10.418 38.379 -16.348 -3.964 2.751  1.107  O   O5O 17 
O5O C10 C11 C 0 1 Y N N -15.783 38.739 -19.178 -6.250 -0.420 1.987  C10 O5O 18 
O5O C11 C12 C 0 1 Y N N -16.239 37.660 -18.438 -7.427 0.014  1.381  C11 O5O 19 
O5O C12 C13 C 0 1 Y N N -16.278 37.719 -17.076 -7.574 -0.018 0.027  C12 O5O 20 
O5O C13 C14 C 0 1 Y N N -15.844 38.878 -16.389 -6.522 -0.493 -0.771 C13 O5O 21 
O5O C14 C15 C 0 1 Y N N -15.875 39.000 -14.980 -6.617 -0.547 -2.171 C14 O5O 22 
O5O C15 C16 C 0 1 Y N N -15.034 41.120 -15.029 -4.479 -1.420 -2.354 C15 O5O 23 
O5O C16 C17 C 0 1 Y N N -14.222 44.379 -17.789 -1.539 -3.182 0.556  C16 O5O 24 
O5O C17 C18 C 0 1 Y N N -13.119 43.701 -18.313 -0.909 -1.954 0.290  C17 O5O 25 
O5O C18 C19 C 0 1 Y N N -12.184 44.372 -19.120 0.434  -1.769 0.645  C18 O5O 26 
O5O C19 C20 C 0 1 N N N -11.148 43.653 -19.933 1.107  -0.486 0.363  C19 O5O 27 
O5O C20 C21 C 0 1 N N S -8.910  43.619 -20.904 3.099  0.916  0.304  C20 O5O 28 
O5O C21 C22 C 0 1 N N N -8.051  44.678 -21.590 2.956  1.843  1.513  C21 O5O 29 
O5O C22 C23 C 0 1 N N N -8.763  45.431 -22.696 1.481  2.195  1.715  C22 O5O 30 
O5O C23 C24 C 0 1 N N N -7.902  46.464 -23.336 1.339  3.122  2.924  C23 O5O 31 
O5O C24 C25 C 0 1 Y N N -8.023  42.666 -20.127 4.560  0.668  0.031  C24 O5O 32 
O5O C25 C26 C 0 1 Y N N -7.640  42.943 -18.822 5.205  1.369  -0.970 C25 O5O 33 
O5O C26 C27 C 0 1 Y N N -6.856  42.055 -18.105 6.545  1.141  -1.220 C26 O5O 34 
O5O C27 C28 C 0 1 Y N N -6.435  40.859 -18.675 7.240  0.211  -0.470 C27 O5O 35 
O5O C28 C29 C 0 1 N N N -5.643  39.866 -17.882 8.701  -0.038 -0.743 C28 O5O 36 
O5O C29 C30 C 0 1 Y N N -6.807  40.588 -19.987 6.595  -0.490 0.532  C29 O5O 37 
O5O C30 C31 C 0 1 Y N N -7.590  41.479 -20.699 5.256  -0.258 0.786  C30 O5O 38 
O5O C31 C32 C 0 1 Y N N -12.341 45.747 -19.298 1.130  -2.806 1.266  C31 O5O 39 
O5O C32 C33 C 0 1 Y N N -13.423 46.422 -18.749 0.501  -4.009 1.530  C32 O5O 40 
O5O C33 C34 C 0 1 Y N N -14.383 45.748 -18.009 -0.816 -4.208 1.174  C33 O5O 41 
O5O F   F1  F 0 1 N N N -5.196  38.851 -18.613 9.016  -1.363 -0.425 F   O5O 42 
O5O F1  F2  F 0 1 N N N -6.348  39.306 -16.913 8.968  0.193  -2.097 F1  O5O 43 
O5O F2  F3  F 0 1 N N N -4.588  40.400 -17.292 9.476  0.826  0.039  F2  O5O 44 
O5O H1  H1  H 0 1 N N N -15.002 40.706 -19.152 -4.302 -1.222 1.723  H1  O5O 45 
O5O H2  H2  H 0 1 N N N -10.841 41.072 -16.112 -3.853 0.408  -1.018 H2  O5O 46 
O5O H3  H3  H 0 1 N N N -10.127 42.102 -17.398 -2.898 0.923  -2.475 H3  O5O 47 
O5O H4  H4  H 0 1 N N N -12.470 39.645 -19.264 -0.815 1.685  0.648  H4  O5O 48 
O5O H5  H5  H 0 1 N N N -12.622 39.206 -17.529 -2.386 0.945  1.182  H5  O5O 49 
O5O H6  H6  H 0 1 N N N -7.622  36.662 -18.338 -5.241 5.062  0.542  H6  O5O 50 
O5O H7  H7  H 0 1 N N N -7.949  37.142 -16.638 -6.079 5.009  -1.028 H7  O5O 51 
O5O H8  H8  H 0 1 N N N -9.165  36.186 -17.551 -6.306 3.691  0.147  H8  O5O 52 
O5O H9  H9  H 0 1 N N N -10.095 40.256 -19.029 -1.882 2.795  -1.259 H9  O5O 53 
O5O H10 H10 H 0 1 N N N -9.756  45.088 -19.599 2.941  -1.108 0.927  H10 O5O 54 
O5O H11 H11 H 0 1 N N N -8.697  38.611 -18.947 -4.246 3.801  -1.781 H11 O5O 55 
O5O H12 H12 H 0 1 N N N -11.779 41.714 -18.836 -0.772 0.335  -1.400 H12 O5O 56 
O5O H13 H13 H 0 1 N N N -15.768 38.680 -20.256 -6.161 -0.384 3.062  H13 O5O 57 
O5O H14 H14 H 0 1 N N N -16.567 36.764 -18.944 -8.237 0.380  1.995  H14 O5O 58 
O5O H15 H15 H 0 1 N N N -16.644 36.872 -16.515 -8.492 0.322  -0.428 H15 O5O 59 
O5O H16 H16 H 0 1 N N N -16.242 38.160 -14.409 -7.521 -0.216 -2.661 H16 O5O 60 
O5O H17 H17 H 0 1 N N N -14.726 42.004 -14.491 -3.693 -1.780 -3.001 H17 O5O 61 
O5O H18 H18 H 0 1 N N N -9.405  43.037 -21.695 2.641  1.383  -0.568 H18 O5O 62 
O5O H19 H19 H 0 1 N N N -7.170  44.181 -22.022 3.334  1.339  2.403  H19 O5O 63 
O5O H20 H20 H 0 1 N N N -7.727  45.405 -20.831 3.528  2.755  1.341  H20 O5O 64 
O5O H21 H21 H 0 1 N N N -9.649  45.926 -22.271 1.103  2.698  0.825  H21 O5O 65 
O5O H22 H22 H 0 1 N N N -9.079  44.711 -23.465 0.910  1.283  1.887  H22 O5O 66 
O5O H23 H23 H 0 1 N N N -8.469  46.976 -24.127 0.288  3.373  3.067  H23 O5O 67 
O5O H24 H24 H 0 1 N N N -7.585  47.197 -22.580 1.717  2.619  3.814  H24 O5O 68 
O5O H25 H25 H 0 1 N N N -7.015  45.982 -23.774 1.910  4.034  2.752  H25 O5O 69 
O5O H26 H26 H 0 1 N N N -7.958  43.865 -18.359 4.662  2.095  -1.557 H26 O5O 70 
O5O H27 H27 H 0 1 N N N -6.568  42.294 -17.092 7.049  1.689  -2.003 H27 O5O 71 
O5O H28 H28 H 0 1 N N N -6.481  39.671 -20.456 7.138  -1.216 1.119  H28 O5O 72 
O5O H29 H29 H 0 1 N N N -7.868  41.247 -21.716 4.753  -0.803 1.571  H29 O5O 73 
O5O H30 H30 H 0 1 N N N -11.609 46.295 -19.872 2.165  -2.669 1.541  H30 O5O 74 
O5O H31 H31 H 0 1 N N N -13.518 47.487 -18.900 1.050  -4.804 2.011  H31 O5O 75 
O5O H32 H32 H 0 1 N N N -15.239 46.272 -17.611 -1.295 -5.152 1.387  H32 O5O 76 
# 
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 
O5O C23 C22 SING N N 1  
O5O C22 C21 SING N N 2  
O5O C21 C20 SING N N 3  
O5O C20 C24 SING N N 4  
O5O C20 N4  SING N N 5  
O5O C30 C24 DOUB Y N 6  
O5O C30 C29 SING Y N 7  
O5O O1  C19 DOUB N N 8  
O5O C24 C25 SING Y N 9  
O5O N4  C19 SING N N 10 
O5O C29 C27 DOUB Y N 11 
O5O C19 C18 SING N N 12 
O5O C31 C18 DOUB Y N 13 
O5O C31 C32 SING Y N 14 
O5O C10 C9  DOUB Y N 15 
O5O C10 C11 SING Y N 16 
O5O C18 C17 SING Y N 17 
O5O C25 C26 DOUB Y N 18 
O5O C32 C33 DOUB Y N 19 
O5O C27 C26 SING Y N 20 
O5O C27 C28 SING N N 21 
O5O F   C28 SING N N 22 
O5O C9  C8  SING Y N 23 
O5O C11 C12 DOUB Y N 24 
O5O C17 N1  SING Y N 25 
O5O C17 C16 DOUB Y N 26 
O5O C5  C2  SING N N 27 
O5O C5  C   SING N N 28 
O5O N   C4  SING N N 29 
O5O N   C3  SING N N 30 
O5O C2  C3  SING N N 31 
O5O C2  C1  SING N N 32 
O5O C33 C16 SING Y N 33 
O5O C28 F2  SING N N 34 
O5O C28 F1  SING N N 35 
O5O C   N1  SING N N 36 
O5O C   C1  SING N N 37 
O5O N1  C6  SING Y N 38 
O5O C16 N3  SING Y N 39 
O5O C3  O   DOUB N N 40 
O5O C8  C7  DOUB Y N 41 
O5O C8  C13 SING Y N 42 
O5O C6  N3  DOUB Y N 43 
O5O C6  C7  SING N N 44 
O5O C12 C13 SING Y N 45 
O5O C7  C15 SING Y N 46 
O5O C13 C14 DOUB Y N 47 
O5O C15 N2  DOUB Y N 48 
O5O C14 N2  SING Y N 49 
O5O C9  H1  SING N N 50 
O5O C1  H2  SING N N 51 
O5O C1  H3  SING N N 52 
O5O C5  H4  SING N N 53 
O5O C5  H5  SING N N 54 
O5O C4  H6  SING N N 55 
O5O C4  H7  SING N N 56 
O5O C4  H8  SING N N 57 
O5O C2  H9  SING N N 58 
O5O N4  H10 SING N N 59 
O5O N   H11 SING N N 60 
O5O C   H12 SING N N 61 
O5O C10 H13 SING N N 62 
O5O C11 H14 SING N N 63 
O5O C12 H15 SING N N 64 
O5O C14 H16 SING N N 65 
O5O C15 H17 SING N N 66 
O5O C20 H18 SING N N 67 
O5O C21 H19 SING N N 68 
O5O C21 H20 SING N N 69 
O5O C22 H21 SING N N 70 
O5O C22 H22 SING N N 71 
O5O C23 H23 SING N N 72 
O5O C23 H24 SING N N 73 
O5O C23 H25 SING N N 74 
O5O C25 H26 SING N N 75 
O5O C26 H27 SING N N 76 
O5O C29 H28 SING N N 77 
O5O C30 H29 SING N N 78 
O5O C31 H30 SING N N 79 
O5O C32 H31 SING N N 80 
O5O C33 H32 SING N N 81 
# 
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 
O5O SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(cc1)C(CCC)NC(=O)c1cccc2nc(c3cncc4ccccc43)n(c12)C1CC(C1)C(=O)NC"                                                                                                                                                                          
O5O InChI            InChI                1.03  "InChI=1S/C34H32F3N5O2/c1-3-7-28(20-12-14-23(15-13-20)34(35,36)37)41-33(44)26-10-6-11-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22,24,28H,3,7,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22-,24+,28-/m0/s1" 
O5O InChIKey         InChI                1.03  FOWCQWSLGBHNCT-SAYMBASOSA-N                                                                                                                                                                                                                             
O5O SMILES_CANONICAL CACTVS               3.385 "CCC[C@H](NC(=O)c1cccc2nc(n([C@H]3C[C@H](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F"                                                                                                                                                              
O5O SMILES           CACTVS               3.385 "CCC[CH](NC(=O)c1cccc2nc(n([CH]3C[CH](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F"                                                                                                                                                                 
O5O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6CC(C6)C(=O)NC"                                                                                                                                                                     
O5O SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(c1ccc(cc1)C(F)(F)F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6CC(C6)C(=O)NC"                                                                                                                                                                          
# 
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 
O5O "SYSTEMATIC NAME" ACDLabs              12.01 "(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide" 
O5O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-~{N}-[(1~{S})-1-[4-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide"              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O5O "Create component" 2022-04-22 RCSB 
O5O "Initial release"  2023-07-26 RCSB 
# 
