data_KUO
# 
_chem_comp.id                                    KUO 
_chem_comp.name                                  "2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H42 Cl N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-17 
_chem_comp.pdbx_modified_date                    2024-05-17 
_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                        600.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KUO 
_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        8H1U 
_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.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 
KUO N1  N1  N  0 1 N N N N N N 14.751 -2.750 58.489 1.600  1.214  0.632  N1  KUO 1  
KUO C2  C1  C  0 1 N N N N N N 19.788 -6.804 55.609 -3.220 4.171  -0.637 C2  KUO 2  
KUO C3  C2  C  0 1 N N N N N N 17.263 -7.087 55.844 -2.943 5.002  1.703  C3  KUO 3  
KUO C6  C3  C  0 1 N N N N N N 14.941 -3.327 57.113 0.365  1.984  0.828  C6  KUO 4  
KUO C7  C4  C  0 1 N N N N N N 13.822 -3.500 59.214 2.713  1.831  0.189  C7  KUO 5  
KUO C9  C5  C  0 1 N N N N N N 11.799 -2.734 62.211 6.181  1.617  -0.431 C9  KUO 6  
KUO C10 C6  C  0 1 N N N N N N 12.934 -2.195 63.114 6.444  0.141  -0.123 C10 KUO 7  
KUO C20 C7  C  0 1 Y N N N N N 16.993 -2.066 54.573 -2.752 -0.481 -0.733 C20 KUO 8  
KUO C21 C8  C  0 1 N N S N N N 17.897 -1.496 55.643 -1.678 -1.206 0.041  C21 KUO 9  
KUO C25 C9  C  0 1 Y N N N N N 18.782 -0.371 55.137 -2.312 -2.332 0.822  C25 KUO 10 
KUO C26 C10 C  0 1 Y N N N N N 18.528 0.966  55.471 -2.340 -3.608 0.295  C26 KUO 11 
KUO C27 C11 C  0 1 Y N N N N N 19.443 1.955  54.995 -2.921 -4.640 1.009  C27 KUO 12 
KUO C28 C12 C  0 1 Y N N N N N 20.565 1.646  54.193 -3.475 -4.397 2.253  C28 KUO 13 
KUO C29 C13 C  0 1 Y N N N N N 20.774 0.264  53.838 -3.449 -3.122 2.784  C29 KUO 14 
KUO C30 C14 C  0 1 Y N N N N N 19.871 -0.713 54.305 -2.862 -2.086 2.071  C30 KUO 15 
KUO C31 C15 C  0 1 N N N N N N 20.884 -2.592 53.131 -3.431 -0.650 3.879  C31 KUO 16 
KUO O2  O1  O  0 1 N N N N N N 10.732 -0.378 65.501 8.815  -2.477 -1.362 O2  KUO 17 
KUO C12 C16 C  0 1 N N N N N N 11.412 -1.456 65.028 7.878  -1.806 -0.675 C12 KUO 18 
KUO O1  O2  O  0 1 N N N N N N 11.101 -2.626 65.252 7.311  -2.336 0.251  O1  KUO 19 
KUO C11 C17 C  0 1 N N N N N N 12.577 -1.058 64.092 7.533  -0.389 -1.058 C11 KUO 20 
KUO C8  C18 C  0 1 N N N N N N 12.406 -3.747 61.190 5.115  2.153  0.530  C8  KUO 21 
KUO C13 C19 C  0 1 N N N N N N 14.274 -1.844 62.372 5.157  -0.662 -0.332 C13 KUO 22 
KUO C14 C20 C  0 1 N N N N N N 14.753 -2.985 61.440 4.080  -0.151 0.630  C14 KUO 23 
KUO N2  N2  N  0 1 N N N N N N 13.657 -3.296 60.545 3.924  1.297  0.440  N2  KUO 24 
KUO O3  O3  O  0 1 N N N N N N 13.095 -4.359 58.662 2.624  2.870  -0.437 O3  KUO 25 
KUO C5  C21 C  0 1 N N N N N N 16.181 -4.202 56.968 -0.687 1.490  -0.127 C5  KUO 26 
KUO O   O4  O  0 1 N N N N N N 16.584 -4.776 57.979 -0.355 0.942  -1.164 O   KUO 27 
KUO N   N3  N  0 1 N N N N N N 16.854 -4.221 55.783 -2.009 1.677  0.135  N   KUO 28 
KUO C4  C22 C  0 1 N N N N N N 18.247 -4.738 55.753 -2.490 2.604  1.167  C4  KUO 29 
KUO C1  C23 C  0 1 N N N N N N 18.370 -6.224 55.233 -2.397 4.039  0.646  C1  KUO 30 
KUO C   C24 C  0 1 N N N N N N 18.166 -6.208 53.680 -0.936 4.381  0.351  C   KUO 31 
KUO C15 C25 C  0 1 Y N N N N N 16.393 -3.310 54.761 -2.900 0.889  -0.625 C15 KUO 32 
KUO C16 C26 C  0 1 Y N N N N N 15.433 -3.750 53.827 -3.940 1.525  -1.295 C16 KUO 33 
KUO C17 C27 C  0 1 Y N N N N N 14.921 -2.924 52.776 -4.794 0.796  -2.099 C17 KUO 34 
KUO C18 C28 C  0 1 Y N N N N N 15.406 -1.630 52.706 -4.618 -0.569 -2.234 C18 KUO 35 
KUO CL  CL1 CL 0 0 N N N N N N 14.840 -0.586 51.476 -5.678 -1.483 -3.260 CL  KUO 36 
KUO C19 C29 C  0 1 Y N N N N N 16.387 -1.186 53.618 -3.597 -1.208 -1.553 C19 KUO 37 
KUO C24 C30 C  0 1 N N N N N N 14.833 -1.258 58.544 1.620  -0.220 0.928  C24 KUO 38 
KUO C23 C31 C  0 1 N N N N N N 16.250 -0.769 58.969 1.571  -1.026 -0.370 C23 KUO 39 
KUO C22 C32 C  0 1 N N N N N N 17.404 -1.300 58.079 0.525  -2.137 -0.245 C22 KUO 40 
KUO O4  O5  O  0 1 N N N N N N 17.070 -1.043 56.721 -0.699 -1.727 -0.853 O4  KUO 41 
KUO O5  O6  O  0 1 N N N N N N 19.949 -2.061 54.057 -2.836 -0.831 2.592  O5  KUO 42 
KUO H1  H1  H  0 1 N N N N N N 19.906 -6.805 56.703 -4.263 3.932  -0.426 H1  KUO 43 
KUO H2  H2  H  0 1 N N N N N N 19.875 -7.833 55.230 -3.150 5.192  -1.011 H2  KUO 44 
KUO H3  H3  H  0 1 N N N N N N 20.572 -6.179 55.156 -2.835 3.481  -1.388 H3  KUO 45 
KUO H4  H4  H  0 1 N N N N N N 17.382 -7.116 56.937 -3.985 4.758  1.913  H4  KUO 46 
KUO H5  H5  H  0 1 N N N N N N 16.282 -6.657 55.593 -2.357 4.908  2.617  H5  KUO 47 
KUO H6  H6  H  0 1 N N N N N N 17.330 -8.108 55.441 -2.877 6.025  1.332  H6  KUO 48 
KUO H7  H7  H  0 1 N N N N N N 15.020 -2.495 56.398 0.031  1.850  1.857  H7  KUO 49 
KUO H8  H8  H  0 1 N N N N N N 14.058 -3.937 56.870 0.567  3.038  0.642  H8  KUO 50 
KUO H9  H9  H  0 1 N N N N N N 11.330 -1.900 61.669 7.104  2.184  -0.304 H9  KUO 51 
KUO H10 H10 H  0 1 N N N N N N 11.044 -3.241 62.830 5.830  1.717  -1.458 H10 KUO 52 
KUO H11 H11 H  0 1 N N N N N N 13.197 -3.044 63.762 6.771  0.038  0.912  H11 KUO 53 
KUO H12 H12 H  0 1 N N N N N N 18.549 -2.305 56.005 -1.206 -0.517 0.742  H12 KUO 54 
KUO H13 H13 H  0 1 N N N N N N 17.670 1.240  56.068 -1.909 -3.801 -0.676 H13 KUO 55 
KUO H14 H14 H  0 1 N N N N N N 19.269 2.987  55.261 -2.943 -5.637 0.595  H14 KUO 56 
KUO H15 H15 H  0 1 N N N N N N 21.242 2.418  53.858 -3.928 -5.204 2.809  H15 KUO 57 
KUO H16 H16 H  0 1 N N N N N N 21.614 -0.020 53.221 -3.882 -2.932 3.755  H16 KUO 58 
KUO H17 H17 H  0 1 N N N N N N 20.776 -3.686 53.087 -3.341 0.395  4.176  H17 KUO 59 
KUO H18 H18 H  0 1 N N N N N N 20.697 -2.164 52.135 -4.484 -0.926 3.834  H18 KUO 60 
KUO H19 H19 H  0 1 N N N N N N 21.904 -2.337 53.453 -2.920 -1.280 4.607  H19 KUO 61 
KUO H20 H20 H  0 1 N N N N N N 9.994  -0.672 66.021 9.002  -3.383 -1.079 H20 KUO 62 
KUO H21 H21 H  0 1 N N N N N N 13.461 -0.822 64.703 7.171  -0.369 -2.086 H21 KUO 63 
KUO H22 H22 H  0 1 N N N N N N 12.283 -0.169 63.514 8.421  0.237  -0.972 H22 KUO 64 
KUO H23 H23 H  0 1 N N N N N N 11.660 -3.929 60.402 5.501  2.137  1.549  H23 KUO 65 
KUO H24 H24 H  0 1 N N N N N N 12.614 -4.687 61.722 4.856  3.175  0.253  H24 KUO 66 
KUO H25 H25 H  0 1 N N N N N N 15.054 -1.652 63.124 4.815  -0.540 -1.360 H25 KUO 67 
KUO H26 H26 H  0 1 N N N N N N 14.116 -0.938 61.768 5.351  -1.717 -0.136 H26 KUO 68 
KUO H27 H27 H  0 1 N N N N N N 15.017 -3.872 62.035 3.134  -0.651 0.418  H27 KUO 69 
KUO H28 H28 H  0 1 N N N N N N 15.630 -2.657 60.862 4.379  -0.357 1.657  H28 KUO 70 
KUO H29 H29 H  0 1 N N N N N N 18.654 -4.694 56.774 -3.528 2.372  1.408  H29 KUO 71 
KUO H30 H30 H  0 1 N N N N N N 18.842 -4.090 55.093 -1.877 2.502  2.062  H30 KUO 72 
KUO H31 H31 H  0 1 N N N N N N 17.172 -5.800 53.444 -0.869 5.404  -0.020 H31 KUO 73 
KUO H32 H32 H  0 1 N N N N N N 18.940 -5.579 53.215 -0.349 4.288  1.265  H32 KUO 74 
KUO H33 H33 H  0 1 N N N N N N 18.243 -7.233 53.290 -0.547 3.696  -0.402 H33 KUO 75 
KUO H34 H34 H  0 1 N N N N N N 15.065 -4.762 53.909 -4.072 2.592  -1.196 H34 KUO 76 
KUO H35 H35 H  0 1 N N N N N N 14.191 -3.293 52.071 -5.599 1.291  -2.622 H35 KUO 77 
KUO H36 H36 H  0 1 N N N N N N 16.691 -0.150 53.596 -3.458 -2.273 -1.674 H36 KUO 78 
KUO H37 H37 H  0 1 N N N N N N 14.601 -0.852 57.548 2.535  -0.463 1.471  H37 KUO 79 
KUO H38 H38 H  0 1 N N N N N N 14.096 -0.888 59.272 0.758  -0.473 1.547  H38 KUO 80 
KUO H39 H39 H  0 1 N N N N N N 16.432 -1.099 60.002 1.315  -0.377 -1.204 H39 KUO 81 
KUO H40 H40 H  0 1 N N N N N N 16.261 0.330  58.928 2.550  -1.476 -0.551 H40 KUO 82 
KUO H41 H41 H  0 1 N N N N N N 17.527 -2.382 58.234 0.896  -3.032 -0.752 H41 KUO 83 
KUO H42 H42 H  0 1 N N N N N N 18.341 -0.784 58.336 0.372  -2.366 0.808  H42 KUO 84 
# 
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 
KUO CL  C18 SING N N 1  
KUO C18 C17 DOUB Y N 2  
KUO C18 C19 SING Y N 3  
KUO C17 C16 SING Y N 4  
KUO C31 O5  SING N N 5  
KUO C19 C20 DOUB Y N 6  
KUO C   C1  SING N N 7  
KUO C16 C15 DOUB Y N 8  
KUO C29 C28 DOUB Y N 9  
KUO C29 C30 SING Y N 10 
KUO O5  C30 SING N N 11 
KUO C28 C27 SING Y N 12 
KUO C30 C25 DOUB Y N 13 
KUO C20 C15 SING Y N 14 
KUO C20 C21 SING N N 15 
KUO C15 N   SING N N 16 
KUO C27 C26 DOUB Y N 17 
KUO C25 C26 SING Y N 18 
KUO C25 C21 SING N N 19 
KUO C1  C2  SING N N 20 
KUO C1  C4  SING N N 21 
KUO C1  C3  SING N N 22 
KUO C21 O4  SING N N 23 
KUO C4  N   SING N N 24 
KUO N   C5  SING N N 25 
KUO O4  C22 SING N N 26 
KUO C5  C6  SING N N 27 
KUO C5  O   DOUB N N 28 
KUO C6  N1  SING N N 29 
KUO C22 C23 SING N N 30 
KUO N1  C24 SING N N 31 
KUO N1  C7  SING N N 32 
KUO C24 C23 SING N N 33 
KUO O3  C7  DOUB N N 34 
KUO C7  N2  SING N N 35 
KUO N2  C8  SING N N 36 
KUO N2  C14 SING N N 37 
KUO C8  C9  SING N N 38 
KUO C14 C13 SING N N 39 
KUO C9  C10 SING N N 40 
KUO C13 C10 SING N N 41 
KUO C10 C11 SING N N 42 
KUO C11 C12 SING N N 43 
KUO C12 O1  DOUB N N 44 
KUO C12 O2  SING N N 45 
KUO C2  H1  SING N N 46 
KUO C2  H2  SING N N 47 
KUO C2  H3  SING N N 48 
KUO C3  H4  SING N N 49 
KUO C3  H5  SING N N 50 
KUO C3  H6  SING N N 51 
KUO C6  H7  SING N N 52 
KUO C6  H8  SING N N 53 
KUO C9  H9  SING N N 54 
KUO C9  H10 SING N N 55 
KUO C10 H11 SING N N 56 
KUO C21 H12 SING N N 57 
KUO C26 H13 SING N N 58 
KUO C27 H14 SING N N 59 
KUO C28 H15 SING N N 60 
KUO C29 H16 SING N N 61 
KUO C31 H17 SING N N 62 
KUO C31 H18 SING N N 63 
KUO C31 H19 SING N N 64 
KUO O2  H20 SING N N 65 
KUO C11 H21 SING N N 66 
KUO C11 H22 SING N N 67 
KUO C8  H23 SING N N 68 
KUO C8  H24 SING N N 69 
KUO C13 H25 SING N N 70 
KUO C13 H26 SING N N 71 
KUO C14 H27 SING N N 72 
KUO C14 H28 SING N N 73 
KUO C4  H29 SING N N 74 
KUO C4  H30 SING N N 75 
KUO C   H31 SING N N 76 
KUO C   H32 SING N N 77 
KUO C   H33 SING N N 78 
KUO C16 H34 SING N N 79 
KUO C17 H35 SING N N 80 
KUO C19 H36 SING N N 81 
KUO C24 H37 SING N N 82 
KUO C24 H38 SING N N 83 
KUO C23 H39 SING N N 84 
KUO C23 H40 SING N N 85 
KUO C22 H41 SING N N 86 
KUO C22 H42 SING N N 87 
# 
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 
KUO InChI            InChI                1.06  "InChI=1S/C32H42ClN3O6/c1-32(2,3)21-36-26-11-10-23(33)19-25(26)30(24-8-5-6-9-27(24)41-4)42-17-7-14-35(20-28(36)37)31(40)34-15-12-22(13-16-34)18-29(38)39/h5-6,8-11,19,22,30H,7,12-18,20-21H2,1-4H3,(H,38,39)/t30-/m1/s1" 
KUO InChIKey         InChI                1.06  LXTOPZNQSVXGNW-SSEXGKCCSA-N                                                                                                                                                                                              
KUO SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1[C@H]2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O"                                                                                                                                           
KUO SMILES           CACTVS               3.385 "COc1ccccc1[CH]2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O"                                                                                                                                            
KUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)CN1c2ccc(cc2[C@H](OCCCN(CC1=O)C(=O)N3CCC(CC3)CC(=O)O)c4ccccc4OC)Cl"                                                                                                                                             
KUO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)CN1c2ccc(cc2C(OCCCN(CC1=O)C(=O)N3CCC(CC3)CC(=O)O)c4ccccc4OC)Cl"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           KUO 
_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        "2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KUO "Create component" 2022-10-17 PDBJ 
KUO "Initial release"  2024-05-22 RCSB 
# 
