data_YJU
# 
_chem_comp.id                                    YJU 
_chem_comp.name                                  "N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-04 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        476.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YJU 
_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        8V2F 
_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_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 
YJU N1  N1  N 0 1 Y N N N N N -80.409 -46.595 46.228 -3.348  1.861  -0.003 N1  YJU 1  
YJU N3  N2  N 0 1 N N N N N N -77.610 -45.927 41.554 1.844   0.096  -0.136 N3  YJU 2  
YJU C4  C1  C 0 1 Y N N N N N -78.863 -44.945 43.400 0.327   1.952  0.178  C4  YJU 3  
YJU C5  C2  C 0 1 Y N N N N N -79.558 -45.005 44.543 -0.917  2.486  0.233  C5  YJU 4  
YJU C6  C3  C 0 1 Y N N N N N -79.804 -46.255 45.130 -2.042  1.662  0.014  C6  YJU 5  
YJU C7  C4  C 0 1 Y N N N N N -79.709 -48.488 45.292 -3.080  -0.324 -0.441 C7  YJU 6  
YJU C8  C5  C 0 1 Y N N N N N -79.319 -47.464 44.475 -1.827  0.235  -0.270 C8  YJU 7  
YJU C10 C6  C 0 1 Y N N N N N -78.378 -46.113 42.747 0.536   0.591  -0.092 C10 YJU 8  
YJU C13 C7  C 0 1 Y N N N N N -75.453 -47.172 38.922 3.769   -2.935 0.790  C13 YJU 9  
YJU C15 C8  C 0 1 Y N N N N N -74.843 -45.292 37.579 6.083   -2.518 0.406  C15 YJU 10 
YJU C17 C9  C 0 1 N N N N N N -76.074 -43.122 37.921 6.830   -0.310 -0.498 C17 YJU 11 
YJU C20 C10 C 0 1 N N N N N N -81.352 -50.891 48.650 -7.266  -0.764 -1.561 C20 YJU 12 
YJU C21 C11 C 0 1 N N N N N N -80.472 -50.427 49.846 -7.815  -1.238 -0.214 C21 YJU 13 
YJU C22 C12 C 0 1 N N N N N N -81.147 -50.893 51.162 -9.330  -1.426 -0.319 C22 YJU 14 
YJU C24 C13 C 0 1 N N N N N N -79.860 -48.349 48.597 -5.990  -0.005 0.965  C24 YJU 15 
YJU C1  C14 C 0 1 N N N N N N -78.444 -42.475 43.928 2.399   2.239  1.510  C1  YJU 16 
YJU C2  C15 C 0 1 N N N N N N -78.520 -43.562 42.871 1.519   2.843  0.414  C2  YJU 17 
YJU C3  C16 C 0 1 N N N N N N -79.394 -43.159 41.712 2.328   2.966  -0.879 C3  YJU 18 
YJU O1  O1  O 0 1 N N N N N N -77.167 -43.576 42.460 1.073   4.138  0.821  O1  YJU 19 
YJU N2  N3  N 0 1 Y N N N N N -80.333 -47.953 46.349 -3.990  0.649  -0.281 N2  YJU 20 
YJU C9  C17 C 0 1 Y N N N N N -78.629 -47.343 43.265 -0.506  -0.259 -0.313 C9  YJU 21 
YJU C11 C18 C 0 1 N N N N N N -77.218 -46.858 40.645 2.107   -1.152 0.301  C11 YJU 22 
YJU O2  O2  O 0 1 N N N N N N -77.427 -48.061 40.691 1.198   -1.873 0.663  O2  YJU 23 
YJU C12 C19 C 0 1 Y N N N N N -76.402 -46.345 39.539 3.503   -1.644 0.338  C12 YJU 24 
YJU C14 C20 C 0 1 Y N N N N N -74.684 -46.639 37.930 5.081   -3.380 0.825  C14 YJU 25 
YJU C16 C21 C 0 1 Y N N N N N -75.788 -44.547 38.262 5.745   -1.250 -0.041 C16 YJU 26 
YJU N4  N4  N 0 1 Y N N N N N -76.513 -45.090 39.192 4.492   -0.852 -0.059 N4  YJU 27 
YJU F1  F1  F 0 1 N N N N N N -77.197 -43.040 37.139 8.010   -0.584 0.202  F1  YJU 28 
YJU F2  F2  F 0 1 N N N N N N -76.370 -42.339 38.979 7.050   -0.482 -1.869 F2  YJU 29 
YJU F3  F3  F 0 1 N N N N N N -75.117 -42.532 37.160 6.438   1.010  -0.252 F3  YJU 30 
YJU C18 C22 C 0 1 N N N N N N -80.903 -48.617 47.509 -5.440  0.469  -0.382 C18 YJU 31 
YJU C19 C23 C 0 1 N N N N N N -81.055 -50.146 47.333 -5.751  -0.576 -1.455 C19 YJU 32 
YJU O3  O3  O 0 1 N N N N N N -80.269 -51.896 51.674 -9.827  -1.978 0.902  O3  YJU 33 
YJU C23 C24 C 0 1 N N N N N N -80.308 -48.903 49.930 -7.504  -0.193 0.860  C23 YJU 34 
YJU H1  H1  H 0 1 N N N N N N -77.324 -44.988 41.364 2.561   0.650  -0.480 H1  YJU 35 
YJU H2  H2  H 0 1 N N N N N N -79.925 -44.102 45.007 -1.047  3.537  0.443  H2  YJU 36 
YJU H3  H3  H 0 1 N N N N N N -79.543 -49.541 45.116 -3.290  -1.360 -0.663 H3  YJU 37 
YJU H4  H4  H 0 1 N N N N N N -75.334 -48.202 39.224 2.964   -3.578 1.113  H4  YJU 38 
YJU H5  H5  H 0 1 N N N N N N -74.245 -44.848 36.797 7.115   -2.834 0.420  H5  YJU 39 
YJU H6  H6  H 0 1 N N N N N N -82.408 -50.726 48.911 -7.487  -1.508 -2.326 H6  YJU 40 
YJU H7  H7  H 0 1 N N N N N N -81.178 -51.965 48.488 -7.732  0.184  -1.830 H7  YJU 41 
YJU H8  H8  H 0 1 N N N N N N -79.480 -50.896 49.765 -7.350  -2.185 0.056  H8  YJU 42 
YJU H9  H9  H 0 1 N N N N N N -81.238 -50.056 51.870 -9.804  -0.461 -0.500 H9  YJU 43 
YJU H10 H10 H 0 1 N N N N N N -82.143 -51.313 50.961 -9.556  -2.102 -1.143 H10 YJU 44 
YJU H11 H11 H 0 1 N N N N N N -78.911 -48.826 48.310 -5.524  -0.953 1.235  H11 YJU 45 
YJU H12 H12 H 0 1 N N N N N N -79.710 -47.263 48.691 -5.768  0.739  1.730  H12 YJU 46 
YJU H13 H13 H 0 1 N N N N N N -77.798 -42.810 44.753 2.675   1.221  1.235  H13 YJU 47 
YJU H14 H14 H 0 1 N N N N N N -78.026 -41.560 43.483 3.300   2.841  1.626  H14 YJU 48 
YJU H15 H15 H 0 1 N N N N N N -79.453 -42.267 44.313 1.849   2.224  2.451  H15 YJU 49 
YJU H16 H16 H 0 1 N N N N N N -80.446 -43.148 42.032 1.738   3.495  -1.628 H16 YJU 50 
YJU H17 H17 H 0 1 N N N N N N -79.105 -42.155 41.367 3.246   3.520  -0.682 H17 YJU 51 
YJU H18 H18 H 0 1 N N N N N N -79.268 -43.879 40.890 2.576   1.971  -1.248 H18 YJU 52 
YJU H19 H19 H 0 1 N N N N N N -76.616 -43.830 43.191 1.788   4.766  0.991  H19 YJU 53 
YJU H20 H20 H 0 1 N N N N N N -78.296 -48.227 42.742 -0.321  -1.303 -0.519 H20 YJU 54 
YJU H21 H21 H 0 1 N N N N N N -73.957 -47.252 37.418 5.318   -4.375 1.170  H21 YJU 55 
YJU H22 H22 H 0 1 N N N N N N -81.869 -48.173 47.791 -5.906  1.417  -0.651 H22 YJU 56 
YJU H23 H23 H 0 1 N N N N N N -81.881 -50.335 46.632 -5.285  -1.523 -1.186 H23 YJU 57 
YJU H24 H24 H 0 1 N N N N N N -80.119 -50.543 46.912 -5.359  -0.238 -2.415 H24 YJU 58 
YJU H25 H25 H 0 1 N N N N N N -80.617 -52.236 52.490 -10.783 -2.125 0.907  H25 YJU 59 
YJU H26 H26 H 0 1 N N N N N N -79.556 -48.661 50.695 -7.970  0.755  0.591  H26 YJU 60 
YJU H27 H27 H 0 1 N N N N N N -81.271 -48.449 50.206 -7.896  -0.531 1.820  H27 YJU 61 
# 
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 
YJU F1  C17 SING N N 1  
YJU F3  C17 SING N N 2  
YJU C15 C14 DOUB Y N 3  
YJU C15 C16 SING Y N 4  
YJU C17 C16 SING N N 5  
YJU C17 F2  SING N N 6  
YJU C14 C13 SING Y N 7  
YJU C16 N4  DOUB Y N 8  
YJU C13 C12 DOUB Y N 9  
YJU N4  C12 SING Y N 10 
YJU C12 C11 SING N N 11 
YJU C11 O2  DOUB N N 12 
YJU C11 N3  SING N N 13 
YJU N3  C10 SING N N 14 
YJU C3  C2  SING N N 15 
YJU O1  C2  SING N N 16 
YJU C10 C9  DOUB Y N 17 
YJU C10 C4  SING Y N 18 
YJU C2  C4  SING N N 19 
YJU C2  C1  SING N N 20 
YJU C9  C8  SING Y N 21 
YJU C4  C5  DOUB Y N 22 
YJU C8  C6  SING Y N 23 
YJU C8  C7  DOUB Y N 24 
YJU C5  C6  SING Y N 25 
YJU C6  N1  DOUB Y N 26 
YJU C7  N2  SING Y N 27 
YJU N1  N2  SING Y N 28 
YJU N2  C18 SING N N 29 
YJU C19 C18 SING N N 30 
YJU C19 C20 SING N N 31 
YJU C18 C24 SING N N 32 
YJU C24 C23 SING N N 33 
YJU C20 C21 SING N N 34 
YJU C21 C23 SING N N 35 
YJU C21 C22 SING N N 36 
YJU C22 O3  SING N N 37 
YJU N3  H1  SING N N 38 
YJU C5  H2  SING N N 39 
YJU C7  H3  SING N N 40 
YJU C13 H4  SING N N 41 
YJU C15 H5  SING N N 42 
YJU C20 H6  SING N N 43 
YJU C20 H7  SING N N 44 
YJU C21 H8  SING N N 45 
YJU C22 H9  SING N N 46 
YJU C22 H10 SING N N 47 
YJU C24 H11 SING N N 48 
YJU C24 H12 SING N N 49 
YJU C1  H13 SING N N 50 
YJU C1  H14 SING N N 51 
YJU C1  H15 SING N N 52 
YJU C3  H16 SING N N 53 
YJU C3  H17 SING N N 54 
YJU C3  H18 SING N N 55 
YJU O1  H19 SING N N 56 
YJU C9  H20 SING N N 57 
YJU C14 H21 SING N N 58 
YJU C18 H22 SING N N 59 
YJU C19 H23 SING N N 60 
YJU C19 H24 SING N N 61 
YJU O3  H25 SING N N 62 
YJU C23 H26 SING N N 63 
YJU C23 H27 SING N N 64 
# 
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 
YJU SMILES           ACDLabs              12.01 "FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CCC(CO)CC1"                                                                                                                               
YJU InChI            InChI                1.06  "InChI=1S/C24H27F3N4O3/c1-23(2,34)17-11-19-15(12-31(30-19)16-8-6-14(13-32)7-9-16)10-20(17)29-22(33)18-4-3-5-21(28-18)24(25,26)27/h3-5,10-12,14,16,32,34H,6-9,13H2,1-2H3,(H,29,33)/t14-,16-" 
YJU InChIKey         InChI                1.06  JQMIRXOVVPAXPB-KOMQPUFPSA-N                                                                                                                                                                 
YJU SMILES_CANONICAL CACTVS               3.385 "CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[C@H]4CC[C@H](CO)CC4"                                                                                                                       
YJU SMILES           CACTVS               3.385 "CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[CH]4CC[CH](CO)CC4"                                                                                                                         
YJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)C4CCC(CC4)CO)O"                                                                                                                             
YJU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)C4CCC(CC4)CO)O"                                                                                                                             
# 
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 
YJU "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide" 
YJU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[4-(hydroxymethyl)cyclohexyl]-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-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 
YJU "Create component" 2023-12-04 RCSB 
YJU "Initial release"  2024-07-03 RCSB 
# 
