data_HI8
# 
_chem_comp.id                                    HI8 
_chem_comp.name                                  "(6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-21 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        390.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HI8 
_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        8TJC 
_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_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 
HI8 C1  C1  C 0 1 N N N N N N -38.889 -7.304  38.342 2.977  1.312  2.070  C1  HI8 1  
HI8 C10 C2  C 0 1 Y N N N N N -39.989 -11.092 39.822 0.053  -0.802 -0.481 C10 HI8 2  
HI8 C11 C3  C 0 1 Y N N N N N -39.840 -9.901  39.099 1.182  -0.151 0.025  C11 HI8 3  
HI8 C12 C4  C 0 1 Y N N N N N -39.553 -10.019 37.755 2.384  -0.828 0.098  C12 HI8 4  
HI8 C13 C5  C 0 1 N N N N N N -40.290 -11.054 41.252 -1.234 -0.090 -0.562 C13 HI8 5  
HI8 C15 C6  C 0 1 N N N N N N -40.645 -10.282 43.333 -2.658 1.576  -0.358 C15 HI8 6  
HI8 C17 C7  C 0 1 N N S N N N -40.919 -11.784 43.398 -3.414 0.400  -0.945 C17 HI8 7  
HI8 C18 C8  C 0 1 N N N N N N -42.349 -12.016 43.826 -3.964 0.747  -2.329 C18 HI8 8  
HI8 C2  C9  C 0 1 N N R N N N -39.400 -7.647  36.964 4.043  0.835  1.082  C2  HI8 9  
HI8 C20 C10 C 0 1 Y N N N N N -39.951 -12.542 44.287 -4.528 -0.029 -0.025 C20 HI8 10 
HI8 C21 C11 C 0 1 Y N N N N N -40.172 -13.890 44.568 -5.550 0.850  0.280  C21 HI8 11 
HI8 C22 C12 C 0 1 Y N N N N N -39.278 -14.587 45.382 -6.572 0.457  1.124  C22 HI8 12 
HI8 C23 C13 C 0 1 Y N N N N N -38.164 -13.937 45.913 -6.572 -0.816 1.663  C23 HI8 13 
HI8 C24 C14 C 0 1 Y N N N N N -37.944 -12.588 45.630 -5.550 -1.696 1.357  C24 HI8 14 
HI8 C25 C15 C 0 1 Y N N N N N -38.837 -11.891 44.816 -4.531 -1.304 0.509  C25 HI8 15 
HI8 C26 C16 C 0 1 N N N N N N -40.808 -7.118  36.768 4.168  1.845  -0.061 C26 HI8 16 
HI8 C27 C17 C 0 1 N N N N N N -41.378 -7.650  35.475 2.875  1.852  -0.879 C27 HI8 17 
HI8 C28 C18 C 0 1 N N N N N N -41.702 -7.539  37.909 4.414  3.240  0.517  C28 HI8 18 
HI8 C29 C19 C 0 1 N N N N N N -40.762 -5.610  36.710 5.339  1.452  -0.963 C29 HI8 19 
HI8 C4  C20 C 0 1 N N N N N N -39.068 -9.682  35.503 4.471  -1.532 0.382  C4  HI8 20 
HI8 C7  C21 C 0 1 Y N N N N N -39.410 -11.266 37.143 2.466  -2.156 -0.335 C7  HI8 21 
HI8 C8  C22 C 0 1 Y N N N N N -39.548 -12.449 37.837 1.338  -2.796 -0.837 C8  HI8 22 
HI8 C9  C23 C 0 1 Y N N N N N -39.844 -12.350 39.199 0.148  -2.129 -0.916 C9  HI8 23 
HI8 N14 N1  N 0 1 N N N N N N -40.159 -9.983  42.025 -1.406 1.158  -0.186 N14 HI8 24 
HI8 N19 N2  N 0 1 N N N N N N -40.711 -12.108 41.952 -2.382 -0.649 -1.042 N19 HI8 25 
HI8 N3  N3  N 0 1 N N N N N N -39.344 -9.069  36.748 3.657  -0.471 0.539  N3  HI8 26 
HI8 N6  N4  N 0 1 N N N N N N -39.120 -11.079 35.785 3.780  -2.560 -0.142 N6  HI8 27 
HI8 O16 O1  O 0 1 N N N N N N -40.798 -9.448  44.214 -3.105 2.675  -0.097 O16 HI8 28 
HI8 O5  O2  O 0 1 N N N N N N -38.839 -9.138  34.433 5.653  -1.557 0.671  O5  HI8 29 
HI8 H1  H1  H 0 1 N N N N N N -38.938 -6.215  38.491 2.625  0.466  2.661  H1  HI8 30 
HI8 H2  H2  H 0 1 N N N N N N -39.510 -7.806  39.099 3.405  2.064  2.732  H2  HI8 31 
HI8 H3  H3  H 0 1 N N N N N N -37.846 -7.641  38.441 2.140  1.745  1.521  H3  HI8 32 
HI8 H4  H4  H 0 1 N N N N N N -39.945 -8.936  39.572 1.114  0.875  0.358  H4  HI8 33 
HI8 H5  H5  H 0 1 N N N N N N -42.458 -11.767 44.892 -3.139 1.015  -2.991 H5  HI8 34 
HI8 H6  H6  H 0 1 N N N N N N -43.018 -11.378 43.230 -4.492 -0.114 -2.738 H6  HI8 35 
HI8 H7  H7  H 0 1 N N N N N N -42.612 -13.072 43.668 -4.651 1.589  -2.247 H7  HI8 36 
HI8 H8  H8  H 0 1 N N N N N N -38.749 -7.151  36.229 5.000  0.746  1.595  H8  HI8 37 
HI8 H9  H9  H 0 1 N N N N N N -41.034 -14.394 44.156 -5.550 1.845  -0.140 H9  HI8 38 
HI8 H10 H10 H 0 1 N N N N N N -39.449 -15.631 45.601 -7.370 1.145  1.363  H10 HI8 39 
HI8 H11 H11 H 0 1 N N N N N N -37.472 -14.477 46.543 -7.370 -1.124 2.322  H11 HI8 40 
HI8 H12 H12 H 0 1 N N N N N N -37.082 -12.084 46.041 -5.551 -2.691 1.778  H12 HI8 41 
HI8 H13 H13 H 0 1 N N N N N N -38.666 -10.848 44.596 -3.735 -1.993 0.267  H13 HI8 42 
HI8 H14 H14 H 0 1 N N N N N N -41.413 -8.749  35.514 2.044  2.158  -0.242 H14 HI8 43 
HI8 H15 H15 H 0 1 N N N N N N -42.395 -7.256  35.333 2.974  2.552  -1.708 H15 HI8 44 
HI8 H16 H16 H 0 1 N N N N N N -40.741 -7.333  34.636 2.685  0.852  -1.268 H16 HI8 45 
HI8 H17 H17 H 0 1 N N N N N N -41.294 -7.155  38.856 5.335  3.234  1.099  H17 HI8 46 
HI8 H18 H18 H 0 1 N N N N N N -42.712 -7.131  37.753 4.503  3.959  -0.297 H18 HI8 47 
HI8 H19 H19 H 0 1 N N N N N N -41.752 -8.637  37.950 3.579  3.520  1.159  H19 HI8 48 
HI8 H20 H20 H 0 1 N N N N N N -40.347 -5.219  37.651 5.018  0.676  -1.658 H20 HI8 49 
HI8 H21 H21 H 0 1 N N N N N N -40.126 -5.295  35.870 5.676  2.325  -1.522 H21 HI8 50 
HI8 H22 H22 H 0 1 N N N N N N -41.780 -5.217  36.567 6.159  1.074  -0.351 H22 HI8 51 
HI8 H23 H23 H 0 1 N N N N N N -39.433 -13.407 37.351 1.404  -3.821 -1.170 H23 HI8 52 
HI8 H24 H24 H 0 1 N N N N N N -39.964 -13.250 39.784 -0.724 -2.631 -1.307 H24 HI8 53 
HI8 H25 H25 H 0 1 N N N N N N -40.870 -13.012 41.556 -2.497 -1.552 -1.379 H25 HI8 54 
HI8 H26 H26 H 0 1 N N N N N N -38.973 -11.810 35.119 4.139  -3.437 -0.350 H26 HI8 55 
# 
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 
HI8 O5  C4  DOUB N N 1  
HI8 C27 C26 SING N N 2  
HI8 C4  N6  SING N N 3  
HI8 C4  N3  SING N N 4  
HI8 N6  C7  SING N N 5  
HI8 C29 C26 SING N N 6  
HI8 N3  C2  SING N N 7  
HI8 N3  C12 SING N N 8  
HI8 C26 C2  SING N N 9  
HI8 C26 C28 SING N N 10 
HI8 C2  C1  SING N N 11 
HI8 C7  C12 DOUB Y N 12 
HI8 C7  C8  SING Y N 13 
HI8 C12 C11 SING Y N 14 
HI8 C8  C9  DOUB Y N 15 
HI8 C11 C10 DOUB Y N 16 
HI8 C9  C10 SING Y N 17 
HI8 C10 C13 SING N N 18 
HI8 C13 N19 SING N N 19 
HI8 C13 N14 DOUB N N 20 
HI8 N19 C17 SING N N 21 
HI8 N14 C15 SING N N 22 
HI8 C15 C17 SING N N 23 
HI8 C15 O16 DOUB N N 24 
HI8 C17 C18 SING N N 25 
HI8 C17 C20 SING N N 26 
HI8 C20 C21 DOUB Y N 27 
HI8 C20 C25 SING Y N 28 
HI8 C21 C22 SING Y N 29 
HI8 C25 C24 DOUB Y N 30 
HI8 C22 C23 DOUB Y N 31 
HI8 C24 C23 SING Y N 32 
HI8 C1  H1  SING N N 33 
HI8 C1  H2  SING N N 34 
HI8 C1  H3  SING N N 35 
HI8 C11 H4  SING N N 36 
HI8 C18 H5  SING N N 37 
HI8 C18 H6  SING N N 38 
HI8 C18 H7  SING N N 39 
HI8 C2  H8  SING N N 40 
HI8 C21 H9  SING N N 41 
HI8 C22 H10 SING N N 42 
HI8 C23 H11 SING N N 43 
HI8 C24 H12 SING N N 44 
HI8 C25 H13 SING N N 45 
HI8 C27 H14 SING N N 46 
HI8 C27 H15 SING N N 47 
HI8 C27 H16 SING N N 48 
HI8 C28 H17 SING N N 49 
HI8 C28 H18 SING N N 50 
HI8 C28 H19 SING N N 51 
HI8 C29 H20 SING N N 52 
HI8 C29 H21 SING N N 53 
HI8 C29 H22 SING N N 54 
HI8 C8  H23 SING N N 55 
HI8 C9  H24 SING N N 56 
HI8 N19 H25 SING N N 57 
HI8 N6  H26 SING N N 58 
# 
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 
HI8 SMILES           ACDLabs              12.01 "O=C1N=C(NC1(C)c1ccccc1)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C"                                                                                                           
HI8 InChI            InChI                1.06  "InChI=1S/C23H26N4O2/c1-14(22(2,3)4)27-18-13-15(11-12-17(18)24-21(27)29)19-25-20(28)23(5,26-19)16-9-7-6-8-10-16/h6-14H,1-5H3,(H,24,29)(H,25,26,28)/t14-,23+/m1/s1" 
HI8 InChIKey         InChI                1.06  AYFDMSNHRFJPTL-FATZIPQQSA-N                                                                                                                                        
HI8 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C@@](C)(N3)c4ccccc4)C(C)(C)C"                                                                                                
HI8 SMILES           CACTVS               3.385 "C[CH](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C](C)(N3)c4ccccc4)C(C)(C)C"                                                                                                    
HI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)[C@](N3)(C)c4ccccc4"                                                                                                    
HI8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)C(N3)(C)c4ccccc4"                                                                                                           
# 
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 
HI8 "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one" 
HI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(2~{R})-3,3-dimethylbutan-2-yl]-5-[(5~{S})-5-methyl-4-oxidanylidene-5-phenyl-1~{H}-imidazol-2-yl]-1~{H}-benzimidazol-2-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 
HI8 "Create component" 2023-07-21 RCSB 
HI8 "Initial release"  2023-12-06 RCSB 
# 
