data_YO0
# 
_chem_comp.id                                    YO0 
_chem_comp.name                                  "1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H33 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-07 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        575.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YO0 
_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        8X62 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
YO0 N1  N1  N 0 1 Y N N N N N 44.999 3.528   26.712 6.289   -0.882 -0.298 N1  YO0 1  
YO0 N3  N2  N 0 1 Y N N N N N 45.852 0.224   23.308 2.232   1.318  0.477  N3  YO0 2  
YO0 C4  C1  C 0 1 Y N N N N N 40.052 2.560   26.611 1.946   -3.514 1.856  C4  YO0 3  
YO0 C5  C2  C 0 1 Y N N N N N 40.864 2.513   27.744 2.666   -3.362 0.680  C5  YO0 4  
YO0 C6  C3  C 0 1 Y N N N N N 40.285 2.540   29.036 2.544   -4.305 -0.331 C6  YO0 5  
YO0 C7  C4  C 0 1 N N N N N N 42.747 2.372   26.301 4.198   -2.202 -0.719 C7  YO0 6  
YO0 C8  C5  C 0 1 Y N N N N N 44.269 2.453   26.366 5.054   -0.962 -0.717 C8  YO0 7  
YO0 C10 C6  C 0 1 Y N N N N N 45.220 1.378   26.084 4.661   0.314  -1.168 C10 YO0 8  
YO0 C13 C7  C 0 1 Y N N N N N 44.913 -0.062  25.638 3.335   0.677  -1.727 C13 YO0 9  
YO0 C15 C8  C 0 1 Y N N N N N 45.005 -1.765  23.866 1.059   1.461  -1.429 C15 YO0 10 
YO0 C17 C9  C 0 1 Y N N N N N 44.039 -2.306  26.044 1.866   0.919  -3.621 C17 YO0 11 
YO0 C20 C10 C 0 1 Y N N N N N 45.491 -1.826  22.486 0.229   1.858  -0.356 C20 YO0 12 
YO0 C21 C11 C 0 1 N N N N N N 46.622 0.047   21.032 0.483   2.091  2.132  C21 YO0 13 
YO0 C22 C12 C 0 1 N N N N N N 45.401 -3.091  21.595 -1.205  2.310  -0.460 C22 YO0 14 
YO0 C24 C13 C 0 1 N N N N N N 43.160 -4.322  20.922 -3.588  1.558  -0.439 C24 YO0 15 
YO0 C26 C14 C 0 1 Y N N N N N 42.165 -6.867  23.340 -6.705  -0.404 -0.284 C26 YO0 16 
YO0 C28 C15 C 0 1 Y N N N N N 39.760 -6.722  23.719 -8.532  1.185  -0.556 C28 YO0 17 
YO0 C1  C16 C 0 1 Y N N N N N 38.887 2.614   29.176 1.706   -5.391 -0.164 C1  YO0 18 
YO0 C2  C17 C 0 1 Y N N N N N 38.076 2.662   28.043 0.990   -5.539 1.009  C2  YO0 19 
YO0 C3  C18 C 0 1 Y N N N N N 38.650 2.635   26.755 1.110   -4.601 2.018  C3  YO0 20 
YO0 O1  O1  O 0 1 N N N N N N 42.287 2.436   27.613 3.489   -2.293 0.518  O1  YO0 21 
YO0 N2  N3  N 0 1 Y N N N N N 46.321 3.246   26.670 6.730   0.437  -0.462 N2  YO0 22 
YO0 C9  C19 C 0 1 Y N N N N N 46.541 1.967   26.297 5.721   1.156  -0.995 C9  YO0 23 
YO0 C11 C20 C 0 1 N N N N N N 47.903 1.267   26.132 5.759   2.622  -1.340 C11 YO0 24 
YO0 C12 C21 C 0 1 N N N N N N 47.371 4.198   26.987 8.059   0.947  -0.114 C12 YO0 25 
YO0 C14 C22 C 0 1 Y N N N N N 45.265 -0.465  24.308 2.309   1.121  -0.879 C14 YO0 26 
YO0 C16 C23 C 0 1 Y N N N N N 44.384 -2.697  24.745 0.855   1.352  -2.813 C16 YO0 27 
YO0 C18 C24 C 0 1 Y N N N N N 44.307 -0.969  26.495 3.103   0.580  -3.091 C18 YO0 28 
YO0 C19 C25 C 0 1 Y N N N N N 46.011 -0.528  22.205 0.962   1.767  0.790  C19 YO0 29 
YO0 C23 C26 C 0 1 N N N N N N 44.096 -3.076  20.749 -2.132  1.099  -0.333 C23 YO0 30 
YO0 O2  O2  O 0 1 N N N N N N 43.357 -4.943  22.247 -4.453  0.427  -0.320 O2  YO0 31 
YO0 C25 C27 C 0 1 Y N N N N N 42.133 -5.568  22.759 -5.789  0.662  -0.393 C25 YO0 32 
YO0 C27 C28 C 0 1 Y N N N N N 41.000 -7.436  23.814 -8.094  -0.137 -0.369 C27 YO0 33 
YO0 C29 C29 C 0 1 Y N N N N N 39.729 -5.460  23.152 -7.620  2.192  -0.652 C29 YO0 34 
YO0 C30 C30 C 0 1 Y N N N N N 40.915 -4.875  22.666 -6.254  1.934  -0.574 C30 YO0 35 
YO0 C31 C31 C 0 1 Y N N N N N 43.408 -7.590  23.440 -6.267  -1.725 -0.098 C31 YO0 36 
YO0 C32 C32 C 0 1 Y N N N N N 43.434 -8.863  24.014 -7.180  -2.730 -0.003 C32 YO0 37 
YO0 C33 C33 C 0 1 Y N N N N N 42.251 -9.437  24.493 -8.546  -2.469 -0.086 C33 YO0 38 
YO0 C34 C34 C 0 1 Y N N N N N 41.028 -8.726  24.397 -9.007  -1.200 -0.266 C34 YO0 39 
YO0 C35 C35 C 0 1 N N N N N N 46.988 -0.876  19.870 1.403   1.944  3.317  C35 YO0 40 
YO0 O3  O3  O 0 1 N N N N N N 46.115 -1.257  18.949 0.975   2.817  4.364  O3  YO0 41 
YO0 H1  H1  H 0 1 N N N N N N 46.135 1.180   23.379 2.949   1.163  1.112  H1  YO0 42 
YO0 H2  H2  H 0 1 N N N N N N 40.495 2.539   25.626 2.043   -2.784 2.646  H2  YO0 43 
YO0 H3  H3  H 0 1 N N N N N N 40.915 2.504   29.912 3.102   -4.189 -1.248 H3  YO0 44 
YO0 H4  H4  H 0 1 N N N N N N 42.347 3.214   25.717 3.487   -2.152 -1.544 H4  YO0 45 
YO0 H5  H5  H 0 1 N N N N N N 42.437 1.424   25.836 4.832   -3.081 -0.840 H5  YO0 46 
YO0 H6  H6  H 0 1 N N N N N N 43.569 -3.014  26.711 1.701   0.838  -4.686 H6  YO0 47 
YO0 H9  H9  H 0 1 N N N N N N 45.406 -3.985  22.236 -1.422  3.019  0.338  H9  YO0 48 
YO0 H10 H10 H 0 1 N N N N N N 46.269 -3.119  20.920 -1.365  2.790  -1.426 H10 YO0 49 
YO0 H11 H11 H 0 1 N N N N N N 42.112 -4.002  20.825 -3.804  2.267  0.360  H11 YO0 50 
YO0 H12 H12 H 0 1 N N N N N N 43.392 -5.059  20.140 -3.748  2.038  -1.405 H12 YO0 51 
YO0 H13 H13 H 0 1 N N N N N N 38.850 -7.169  24.090 -9.588  1.402  -0.623 H13 YO0 52 
YO0 H14 H14 H 0 1 N N N N N N 38.443 2.634   30.160 1.610   -6.124 -0.951 H14 YO0 53 
YO0 H15 H15 H 0 1 N N N N N N 37.003 2.720   28.152 0.336   -6.388 1.137  H15 YO0 54 
YO0 H16 H16 H 0 1 N N N N N N 38.018 2.672   25.880 0.549   -4.719 2.934  H16 YO0 55 
YO0 H17 H17 H 0 1 N N N N N N 48.258 1.394   25.099 5.432   3.206  -0.479 H17 YO0 56 
YO0 H18 H18 H 0 1 N N N N N N 48.630 1.712   26.827 6.777   2.907  -1.607 H18 YO0 57 
YO0 H19 H19 H 0 1 N N N N N N 47.793 0.195   26.353 5.095   2.815  -2.183 H19 YO0 58 
YO0 H20 H20 H 0 1 N N N N N N 46.921 5.164   27.260 8.723   0.845  -0.971 H20 YO0 59 
YO0 H21 H21 H 0 1 N N N N N N 47.967 3.819   27.831 7.983   1.999  0.163  H21 YO0 60 
YO0 H22 H22 H 0 1 N N N N N N 48.021 4.332   26.110 8.458   0.378  0.726  H22 YO0 61 
YO0 H23 H23 H 0 1 N N N N N N 44.180 -3.703  24.410 -0.103  1.612  -3.240 H23 YO0 62 
YO0 H24 H24 H 0 1 N N N N N N 44.038 -0.671  27.498 3.891   0.239  -3.746 H24 YO0 63 
YO0 H25 H25 H 0 1 N N N N N N 44.381 -3.012  19.689 -1.915  0.390  -1.132 H25 YO0 64 
YO0 H26 H26 H 0 1 N N N N N N 43.522 -2.180  21.029 -1.972  0.619  0.633  H26 YO0 65 
YO0 H27 H27 H 0 1 N N N N N N 38.795 -4.923  23.082 -7.962  3.206  -0.795 H27 YO0 66 
YO0 H28 H28 H 0 1 N N N N N N 40.887 -3.891  22.221 -5.553  2.751  -0.657 H28 YO0 67 
YO0 H29 H29 H 0 1 N N N N N N 44.321 -7.147  23.070 -5.211  -1.943 -0.032 H29 YO0 68 
YO0 H30 H30 H 0 1 N N N N N N 44.366 -9.404  24.088 -6.841  -3.746 0.140  H30 YO0 69 
YO0 H31 H31 H 0 1 N N N N N N 42.270 -10.422 24.936 -9.250  -3.284 -0.008 H31 YO0 70 
YO0 H32 H32 H 0 1 N N N N N N 40.116 -9.169  24.769 -10.068 -1.012 -0.328 H32 YO0 71 
YO0 H33 H33 H 0 1 N N N N N N 47.889 -0.463  19.392 1.379   0.914  3.670  H33 YO0 72 
YO0 O5  O5  O 0 1 N N N N N N 47.129 -1.798  20.394 2.736   2.284  2.929  O5  YO0 73 
YO0 H35 H35 H 0 1 N N N N N N 46.545 -1.826  18.321 1.523   2.776  5.159  H35 YO0 74 
YO0 O4  O4  O 0 1 N N N N N N 47.700 0.673   21.435 -0.656  2.478  2.293  O4  YO0 75 
YO0 H7  H7  H 0 1 N N N N N N 47.477 -1.621  21.260 2.832   3.189  2.603  H7  YO0 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 
YO0 O3  C35 SING N N 1  
YO0 C35 C21 SING N N 2  
YO0 C23 C24 SING N N 3  
YO0 C23 C22 SING N N 4  
YO0 C24 O2  SING N N 5  
YO0 C21 C19 SING N N 6  
YO0 C22 C20 SING N N 7  
YO0 C19 C20 DOUB Y N 8  
YO0 C19 N3  SING Y N 9  
YO0 O2  C25 SING N N 10 
YO0 C20 C15 SING Y N 11 
YO0 C30 C25 DOUB Y N 12 
YO0 C30 C29 SING Y N 13 
YO0 C25 C26 SING Y N 14 
YO0 C29 C28 DOUB Y N 15 
YO0 N3  C14 SING Y N 16 
YO0 C26 C31 DOUB Y N 17 
YO0 C26 C27 SING Y N 18 
YO0 C31 C32 SING Y N 19 
YO0 C28 C27 SING Y N 20 
YO0 C27 C34 DOUB Y N 21 
YO0 C15 C14 DOUB Y N 22 
YO0 C15 C16 SING Y N 23 
YO0 C32 C33 DOUB Y N 24 
YO0 C14 C13 SING Y N 25 
YO0 C34 C33 SING Y N 26 
YO0 C16 C17 DOUB Y N 27 
YO0 C13 C10 SING N N 28 
YO0 C13 C18 DOUB Y N 29 
YO0 C17 C18 SING Y N 30 
YO0 C10 C9  DOUB Y N 31 
YO0 C10 C8  SING Y N 32 
YO0 C11 C9  SING N N 33 
YO0 C9  N2  SING Y N 34 
YO0 C7  C8  SING N N 35 
YO0 C7  O1  SING N N 36 
YO0 C8  N1  DOUB Y N 37 
YO0 C4  C3  DOUB Y N 38 
YO0 C4  C5  SING Y N 39 
YO0 N2  N1  SING Y N 40 
YO0 N2  C12 SING N N 41 
YO0 C3  C2  SING Y N 42 
YO0 O1  C5  SING N N 43 
YO0 C5  C6  DOUB Y N 44 
YO0 C2  C1  DOUB Y N 45 
YO0 C6  C1  SING Y N 46 
YO0 N3  H1  SING N N 47 
YO0 C4  H2  SING N N 48 
YO0 C6  H3  SING N N 49 
YO0 C7  H4  SING N N 50 
YO0 C7  H5  SING N N 51 
YO0 C17 H6  SING N N 52 
YO0 C22 H9  SING N N 53 
YO0 C22 H10 SING N N 54 
YO0 C24 H11 SING N N 55 
YO0 C24 H12 SING N N 56 
YO0 C28 H13 SING N N 57 
YO0 C1  H14 SING N N 58 
YO0 C2  H15 SING N N 59 
YO0 C3  H16 SING N N 60 
YO0 C11 H17 SING N N 61 
YO0 C11 H18 SING N N 62 
YO0 C11 H19 SING N N 63 
YO0 C12 H20 SING N N 64 
YO0 C12 H21 SING N N 65 
YO0 C12 H22 SING N N 66 
YO0 C16 H23 SING N N 67 
YO0 C18 H24 SING N N 68 
YO0 C23 H25 SING N N 69 
YO0 C23 H26 SING N N 70 
YO0 C29 H27 SING N N 71 
YO0 C30 H28 SING N N 72 
YO0 C31 H29 SING N N 73 
YO0 C32 H30 SING N N 74 
YO0 C33 H31 SING N N 75 
YO0 C34 H32 SING N N 76 
YO0 C35 H33 SING N N 77 
YO0 C35 O5  SING N N 78 
YO0 O3  H35 SING N N 79 
YO0 C21 O4  DOUB N N 80 
YO0 O5  H7  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 
YO0 InChI            InChI                1.06  "InChI=1S/C35H33N3O5/c1-22-31(29(37-38(22)2)21-43-24-13-4-3-5-14-24)28-17-9-16-26-27(33(36-32(26)28)34(39)35(40)41)18-10-20-42-30-19-8-12-23-11-6-7-15-25(23)30/h3-9,11-17,19,35-36,40-41H,10,18,20-21H2,1-2H3" 
YO0 InChIKey         InChI                1.06  WZCPCAOYSVDSOO-UHFFFAOYSA-N                                                                                                                                                                                     
YO0 SMILES_CANONICAL CACTVS               3.385 "Cn1nc(COc2ccccc2)c(c1C)c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(=O)C(O)O"                                                                                                                                       
YO0 SMILES           CACTVS               3.385 "Cn1nc(COc2ccccc2)c(c1C)c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(=O)C(O)O"                                                                                                                                       
YO0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nn1C)COc2ccccc2)c3cccc4c3[nH]c(c4CCCOc5cccc6c5cccc6)C(=O)C(O)O"                                                                                                                                         
YO0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nn1C)COc2ccccc2)c3cccc4c3[nH]c(c4CCCOc5cccc6c5cccc6)C(=O)C(O)O"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           YO0 
_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-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YO0 "Create component" 2023-12-07 PDBJ 
YO0 "Initial release"  2025-05-21 RCSB 
# 
