data_KO8
# 
_chem_comp.id                                    KO8 
_chem_comp.name                                  "1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H31 F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-03 
_chem_comp.pdbx_modified_date                    2023-05-05 
_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                        454.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KO8 
_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        8GUT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
KO8 C8  C1  C 0 1 Y N N 131.431 122.844 168.130 1.250  -1.263 -0.708 C8  KO8 1  
KO8 C9  C2  C 0 1 N N N 127.136 118.620 172.506 -4.675 2.395  0.052  C9  KO8 2  
KO8 C1  C3  C 0 1 Y N N 129.267 122.832 171.234 -2.185 -0.561 -2.065 C1  KO8 3  
KO8 N1  N1  N 0 1 N N N 127.196 119.994 172.047 -4.539 1.440  -1.061 N1  KO8 4  
KO8 O1  O1  O 0 1 N N N 126.043 121.237 170.521 -5.627 -0.465 -1.605 O1  KO8 5  
KO8 C2  C4  C 0 1 Y N N 128.991 121.485 171.370 -2.316 0.787  -1.784 C2  KO8 6  
KO8 N2  N2  N 0 1 N N N 125.533 119.071 170.854 -6.195 0.700  0.243  N2  KO8 7  
KO8 O2  O2  O 0 1 N N N 125.600 116.974 171.706 -6.274 2.283  1.901  O2  KO8 8  
KO8 C3  C5  C 0 1 Y N N 129.499 120.585 170.456 -1.292 1.471  -1.154 C3  KO8 9  
KO8 N3  N3  N 0 1 Y N N 132.036 121.934 167.371 2.230  -0.604 -0.104 N3  KO8 10 
KO8 O3  O3  O 0 1 N N N 135.492 117.630 168.375 9.119  1.814  0.599  O3  KO8 11 
KO8 C4  C6  C 0 1 Y N N 130.285 121.016 169.408 -0.132 0.810  -0.802 C4  KO8 12 
KO8 N4  N4  N 0 1 N N N 133.047 119.920 165.957 5.339  0.159  -0.071 N4  KO8 13 
KO8 C5  C7  C 0 1 Y N N 130.560 122.361 169.276 0.006  -0.548 -1.083 C5  KO8 14 
KO8 C6  C8  C 0 1 Y N N 130.063 123.264 170.186 -1.032 -1.233 -1.713 C6  KO8 15 
KO8 C7  C9  C 0 1 N N N 128.122 120.999 172.526 -3.580 1.514  -2.166 C7  KO8 16 
KO8 C10 C10 C 0 1 N N N 126.004 118.084 171.662 -5.810 1.824  0.879  C10 KO8 17 
KO8 C11 C11 C 0 1 N N N 126.232 120.208 171.077 -5.466 0.485  -0.864 C11 KO8 18 
KO8 C12 C12 C 0 1 N N N 124.440 118.972 169.901 -7.274 -0.178 0.702  C12 KO8 19 
KO8 C13 C13 C 0 1 N N N 124.678 117.880 168.864 -6.700 -1.246 1.635  C13 KO8 20 
KO8 C14 C14 C 0 1 N N N 123.392 117.078 168.690 -6.155 -0.579 2.900  C14 KO8 21 
KO8 C15 C15 C 0 1 N N N 125.070 118.521 167.536 -7.801 -2.237 2.015  C15 KO8 22 
KO8 C16 C16 C 0 1 Y N N 131.603 124.188 167.890 1.381  -2.620 -0.998 C16 KO8 23 
KO8 C17 C17 C 0 1 Y N N 132.399 124.582 166.857 2.546  -3.275 -0.643 C17 KO8 24 
KO8 C18 C18 C 0 1 Y N N 133.014 123.641 166.078 3.547  -2.549 -0.007 C18 KO8 25 
KO8 C19 C19 C 0 1 Y N N 132.819 122.296 166.351 3.351  -1.202 0.246  C19 KO8 26 
KO8 C20 C20 C 0 1 N N N 133.494 121.223 165.505 4.432  -0.409 0.935  C20 KO8 27 
KO8 C21 C21 C 0 1 N N N 134.177 119.088 166.334 6.409  0.940  0.566  C21 KO8 28 
KO8 C22 C22 C 0 1 N N N 134.985 119.783 167.416 7.557  0.007  0.964  C22 KO8 29 
KO8 C23 C23 C 0 1 N N N 136.059 118.806 167.879 8.698  0.839  1.555  C23 KO8 30 
KO8 C24 C24 C 0 1 N N N 134.777 116.937 167.394 8.100  2.743  0.225  C24 KO8 31 
KO8 C25 C25 C 0 1 N N N 133.617 117.782 166.885 6.934  1.988  -0.419 C25 KO8 32 
KO8 F1  F1  F 0 1 N N N 133.812 124.011 165.039 4.700  -3.151 0.357  F1  KO8 33 
KO8 H1  H1  H 0 1 N N N 126.902 118.562 173.579 -3.757 2.436  0.637  H1  KO8 34 
KO8 H2  H2  H 0 1 N N N 128.077 118.086 172.307 -4.935 3.386  -0.323 H2  KO8 35 
KO8 H3  H3  H 0 1 N N N 128.865 123.543 171.940 -2.988 -1.089 -2.557 H3  KO8 36 
KO8 H4  H4  H 0 1 N N N 129.279 119.533 170.562 -1.400 2.523  -0.937 H4  KO8 37 
KO8 H5  H5  H 0 1 N N N 130.682 120.307 168.697 0.667  1.345  -0.311 H5  KO8 38 
KO8 H6  H6  H 0 1 N N N 132.447 120.036 166.748 5.722  -0.563 -0.662 H6  KO8 39 
KO8 H8  H8  H 0 1 N N N 130.294 124.314 170.083 -0.932 -2.286 -1.929 H8  KO8 40 
KO8 H9  H9  H 0 1 N N N 128.762 120.564 173.308 -4.011 1.051  -3.053 H9  KO8 41 
KO8 H10 H10 H 0 1 N N N 127.559 121.847 172.943 -3.349 2.558  -2.377 H10 KO8 42 
KO8 H11 H11 H 0 1 N N N 124.334 119.936 169.382 -8.019 0.410  1.238  H11 KO8 43 
KO8 H12 H12 H 0 1 N N N 123.513 118.746 170.448 -7.741 -0.660 -0.157 H12 KO8 44 
KO8 H13 H13 H 0 1 N N N 125.485 117.215 169.206 -5.893 -1.776 1.128  H13 KO8 45 
KO8 H14 H14 H 0 1 N N N 123.113 116.618 169.650 -5.746 -1.340 3.565  H14 KO8 46 
KO8 H15 H15 H 0 1 N N N 122.585 117.747 168.356 -5.370 0.127  2.629  H15 KO8 47 
KO8 H16 H16 H 0 1 N N N 123.550 116.291 167.938 -6.961 -0.049 3.407  H16 KO8 48 
KO8 H17 H17 H 0 1 N N N 125.997 119.098 167.666 -8.189 -2.713 1.114  H17 KO8 49 
KO8 H18 H18 H 0 1 N N N 125.230 117.735 166.783 -7.392 -2.998 2.680  H18 KO8 50 
KO8 H19 H19 H 0 1 N N N 124.265 119.192 167.201 -8.608 -1.707 2.522  H19 KO8 51 
KO8 H20 H20 H 0 1 N N N 131.113 124.922 168.513 0.583  -3.153 -1.494 H20 KO8 52 
KO8 H21 H21 H 0 1 N N N 132.544 125.633 166.654 2.676  -4.326 -0.855 H21 KO8 53 
KO8 H22 H22 H 0 1 N N N 134.586 121.298 165.616 4.993  -1.064 1.602  H22 KO8 54 
KO8 H23 H23 H 0 1 N N N 133.222 121.361 164.448 3.979  0.396  1.513  H23 KO8 55 
KO8 H24 H24 H 0 1 N N N 134.817 118.881 165.464 6.017  1.437  1.454  H24 KO8 56 
KO8 H25 H25 H 0 1 N N N 135.453 120.692 167.011 7.205  -0.708 1.707  H25 KO8 57 
KO8 H26 H26 H 0 1 N N N 134.332 120.052 168.259 7.914  -0.527 0.083  H26 KO8 58 
KO8 H27 H27 H 0 1 N N N 136.710 118.559 167.028 9.535  0.186  1.800  H27 KO8 59 
KO8 H28 H28 H 0 1 N N N 136.656 119.279 168.673 8.352  1.341  2.458  H28 KO8 60 
KO8 H29 H29 H 0 1 N N N 134.384 116.004 167.823 7.746  3.271  1.111  H29 KO8 61 
KO8 H30 H30 H 0 1 N N N 135.448 116.701 166.555 8.506  3.462  -0.487 H30 KO8 62 
KO8 H31 H31 H 0 1 N N N 132.922 117.995 167.711 7.278  1.494  -1.327 H31 KO8 63 
KO8 H32 H32 H 0 1 N N N 133.085 117.241 166.089 6.137  2.690  -0.665 H32 KO8 64 
# 
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 
KO8 F1  C18 SING N N 1  
KO8 C20 N4  SING N N 2  
KO8 C20 C19 SING N N 3  
KO8 N4  C21 SING N N 4  
KO8 C18 C19 DOUB Y N 5  
KO8 C18 C17 SING Y N 6  
KO8 C21 C25 SING N N 7  
KO8 C21 C22 SING N N 8  
KO8 C19 N3  SING Y N 9  
KO8 C17 C16 DOUB Y N 10 
KO8 C25 C24 SING N N 11 
KO8 N3  C8  DOUB Y N 12 
KO8 C24 O3  SING N N 13 
KO8 C22 C23 SING N N 14 
KO8 C15 C13 SING N N 15 
KO8 C23 O3  SING N N 16 
KO8 C16 C8  SING Y N 17 
KO8 C8  C5  SING N N 18 
KO8 C14 C13 SING N N 19 
KO8 C13 C12 SING N N 20 
KO8 C5  C4  DOUB Y N 21 
KO8 C5  C6  SING Y N 22 
KO8 C4  C3  SING Y N 23 
KO8 C12 N2  SING N N 24 
KO8 C6  C1  DOUB Y N 25 
KO8 C3  C2  DOUB Y N 26 
KO8 O1  C11 DOUB N N 27 
KO8 N2  C11 SING N N 28 
KO8 N2  C10 SING N N 29 
KO8 C11 N1  SING N N 30 
KO8 C1  C2  SING Y N 31 
KO8 C2  C7  SING N N 32 
KO8 C10 O2  DOUB N N 33 
KO8 C10 C9  SING N N 34 
KO8 N1  C9  SING N N 35 
KO8 N1  C7  SING N N 36 
KO8 C9  H1  SING N N 37 
KO8 C9  H2  SING N N 38 
KO8 C1  H3  SING N N 39 
KO8 C3  H4  SING N N 40 
KO8 C4  H5  SING N N 41 
KO8 N4  H6  SING N N 42 
KO8 C6  H8  SING N N 43 
KO8 C7  H9  SING N N 44 
KO8 C7  H10 SING N N 45 
KO8 C12 H11 SING N N 46 
KO8 C12 H12 SING N N 47 
KO8 C13 H13 SING N N 48 
KO8 C14 H14 SING N N 49 
KO8 C14 H15 SING N N 50 
KO8 C14 H16 SING N N 51 
KO8 C15 H17 SING N N 52 
KO8 C15 H18 SING N N 53 
KO8 C15 H19 SING N N 54 
KO8 C16 H20 SING N N 55 
KO8 C17 H21 SING N N 56 
KO8 C20 H22 SING N N 57 
KO8 C20 H23 SING N N 58 
KO8 C21 H24 SING N N 59 
KO8 C22 H25 SING N N 60 
KO8 C22 H26 SING N N 61 
KO8 C23 H27 SING N N 62 
KO8 C23 H28 SING N N 63 
KO8 C24 H29 SING N N 64 
KO8 C24 H30 SING N N 65 
KO8 C25 H31 SING N N 66 
KO8 C25 H32 SING N N 67 
# 
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 
KO8 InChI            InChI                1.06  "InChI=1S/C25H31FN4O3/c1-17(2)14-30-24(31)16-29(25(30)32)15-18-3-5-19(6-4-18)22-8-7-21(26)23(28-22)13-27-20-9-11-33-12-10-20/h3-8,17,20,27H,9-16H2,1-2H3" 
KO8 InChIKey         InChI                1.06  XYXSWNWZKLEZLR-UHFFFAOYSA-N                                                                                                                               
KO8 SMILES_CANONICAL CACTVS               3.385 "CC(C)CN1C(=O)CN(Cc2ccc(cc2)c3ccc(F)c(CNC4CCOCC4)n3)C1=O"                                                                                                 
KO8 SMILES           CACTVS               3.385 "CC(C)CN1C(=O)CN(Cc2ccc(cc2)c3ccc(F)c(CNC4CCOCC4)n3)C1=O"                                                                                                 
KO8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CN1C(=O)CN(C1=O)Cc2ccc(cc2)c3ccc(c(n3)CNC4CCOCC4)F"                                                                                                 
KO8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CN1C(=O)CN(C1=O)Cc2ccc(cc2)c3ccc(c(n3)CNC4CCOCC4)F"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           KO8 
_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        "1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KO8 "Create component" 2022-10-03 PDBJ 
KO8 "Initial release"  2023-05-10 RCSB 
# 
