data_O6X
# 
_chem_comp.id                                    O6X 
_chem_comp.name                                  "~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F3 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-30 
_chem_comp.pdbx_modified_date                    2023-09-01 
_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                        493.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O6X 
_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        8ATL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
O6X C2  C1  C 0 1 N N N 15.249 18.634 9.867  -6.711 -1.304 0.232  C2  O6X 1  
O6X C5  C2  C 0 1 N N R 14.672 19.975 9.461  -6.766 -0.090 1.162  C5  O6X 2  
O6X C6  C3  C 0 1 Y N N 14.906 20.220 8.012  -5.887 1.004  0.613  C6  O6X 3  
O6X C7  C4  C 0 1 Y N N 13.862 20.597 7.172  -6.422 2.262  0.386  C7  O6X 4  
O6X C8  C5  C 0 1 Y N N 14.125 20.845 5.835  -5.609 3.265  -0.118 C8  O6X 5  
O6X C15 C6  C 0 1 Y N N 20.134 20.142 6.658  -0.563 -0.166 -0.288 C15 O6X 6  
O6X C17 C7  C 0 1 Y N N 20.913 20.384 5.529  0.339  0.847  -0.170 C17 O6X 7  
O6X C18 C8  C 0 1 Y N N 22.305 20.396 5.651  1.717  0.572  -0.313 C18 O6X 8  
O6X C19 C9  C 0 1 Y N N 22.930 20.200 6.875  2.142  -0.809 -0.587 C19 O6X 9  
O6X C21 C10 C 0 1 Y N N 20.797 19.953 7.966  -0.156 -1.488 -0.545 C21 O6X 10 
O6X C30 C11 C 0 1 N N N 29.133 21.534 2.936  9.360  0.708  -0.787 C30 O6X 11 
O6X C32 C12 C 0 1 N N N 28.150 23.591 2.342  9.445  -1.029 0.867  C32 O6X 12 
O6X C33 C13 C 0 1 N N N 27.609 23.776 3.752  8.213  -0.481 1.595  C33 O6X 13 
O6X C35 C14 C 0 1 N N N 20.350 20.089 10.397 -0.632 -3.788 -0.909 C35 O6X 14 
O6X O27 O1  O 0 1 N N N 25.457 22.847 5.338  5.544  -0.748 1.145  O27 O6X 15 
O6X C26 C15 C 0 1 N N N 26.247 22.064 4.842  6.102  0.106  0.489  C26 O6X 16 
O6X N28 N1  N 0 1 N N N 27.430 22.449 4.343  7.425  0.315  0.641  N28 O6X 17 
O6X O31 O2  O 0 1 N N N 29.358 22.844 2.416  10.129 0.048  0.221  O31 O6X 18 
O6X C29 C16 C 0 1 N N N 28.645 21.632 4.376  8.124  1.346  -0.143 C29 O6X 19 
O6X C25 C17 C 0 1 N N N 25.855 20.613 4.813  5.317  0.933  -0.495 C25 O6X 20 
O6X N23 N2  N 0 1 Y N N 24.459 20.510 5.249  3.912  0.516  -0.473 N23 O6X 21 
O6X C22 C18 C 0 1 Y N N 23.281 20.600 4.630  2.870  1.332  -0.257 C22 O6X 22 
O6X N24 N3  N 0 1 Y N N 24.270 20.269 6.629  3.460  -0.793 -0.674 N24 O6X 23 
O6X C20 C19 C 0 1 Y N N 22.188 19.973 8.033  1.155  -1.813 -0.698 C20 O6X 24 
O6X O34 O3  O 0 1 N N N 19.994 19.741 9.059  -1.097 -2.463 -0.648 O34 O6X 25 
O6X N14 N4  N 0 1 N N N 18.736 20.154 6.695  -1.928 0.114  -0.145 N14 O6X 26 
O6X C13 C20 C 0 1 N N N 17.852 20.227 5.701  -2.391 1.355  -0.397 C13 O6X 27 
O6X O16 O4  O 0 1 N N N 18.133 20.304 4.504  -1.645 2.203  -0.844 O16 O6X 28 
O6X C10 C21 C 0 1 Y N N 16.437 20.310 6.190  -3.810 1.684  -0.128 C10 O6X 29 
O6X C9  C22 C 0 1 Y N N 15.416 20.710 5.340  -4.280 2.971  -0.380 C9  O6X 30 
O6X N11 N5  N 0 1 Y N N 16.165 20.096 7.504  -4.621 0.753  0.360  N11 O6X 31 
O6X O12 O5  O 0 1 N N N 13.285 20.004 9.818  -8.112 0.381  1.251  O12 O6X 32 
O6X F1  F1  F 0 1 N N N 15.002 18.458 11.151 -7.162 -0.937 -1.041 F1  O6X 33 
O6X F3  F2  F 0 1 N N N 14.701 17.660 9.169  -5.393 -1.765 0.145  F3  O6X 34 
O6X F4  F3  F 0 1 N N N 16.549 18.662 9.636  -7.527 -2.319 0.741  F4  O6X 35 
O6X H1  H1  H 0 1 N N N 15.201 20.754 10.029 -6.415 -0.375 2.153  H1  O6X 36 
O6X H2  H2  H 0 1 N N N 12.858 20.695 7.558  -7.462 2.458  0.600  H2  O6X 37 
O6X H3  H3  H 0 1 N N N 13.324 21.144 5.175  -6.003 4.254  -0.304 H3  O6X 38 
O6X H4  H4  H 0 1 N N N 20.447 20.560 4.571  0.004  1.853  0.031  H4  O6X 39 
O6X H5  H5  H 0 1 N N N 28.373 21.024 2.326  9.966  1.483  -1.258 H5  O6X 40 
O6X H6  H6  H 0 1 N N N 30.072 20.962 2.906  9.046  -0.016 -1.539 H6  O6X 41 
O6X H7  H7  H 0 1 N N N 28.349 24.574 1.889  10.112 -1.505 1.586  H7  O6X 42 
O6X H8  H8  H 0 1 N N N 27.415 23.047 1.731  9.132  -1.760 0.121  H8  O6X 43 
O6X H9  H9  H 0 1 N N N 28.322 24.359 4.352  7.610  -1.308 1.970  H9  O6X 44 
O6X H10 H10 H 0 1 N N N 26.644 24.302 3.716  8.529  0.150  2.426  H10 O6X 45 
O6X H11 H11 H 0 1 N N N 19.532 19.813 11.078 -0.090 -3.804 -1.855 H11 O6X 46 
O6X H12 H12 H 0 1 N N N 21.265 19.550 10.685 0.031  -4.106 -0.105 H12 O6X 47 
O6X H13 H13 H 0 1 N N N 20.528 21.173 10.459 -1.483 -4.467 -0.967 H13 O6X 48 
O6X H14 H14 H 0 1 N N N 28.420 20.630 4.771  8.430  2.161  0.513  H14 O6X 49 
O6X H15 H15 H 0 1 N N N 29.409 22.111 5.005  7.461  1.729  -0.919 H15 O6X 50 
O6X H16 H16 H 0 1 N N N 25.956 20.220 3.791  5.387  1.986  -0.222 H16 O6X 51 
O6X H17 H17 H 0 1 N N N 26.501 20.038 5.493  5.722  0.790  -1.497 H17 O6X 52 
O6X H18 H18 H 0 1 N N N 23.104 20.787 3.581  2.923  2.395  -0.072 H18 O6X 53 
O6X H19 H19 H 0 1 N N N 22.689 19.814 8.977  1.441  -2.835 -0.899 H19 O6X 54 
O6X H20 H20 H 0 1 N N N 18.338 20.099 7.611  -2.539 -0.584 0.135  H20 O6X 55 
O6X H21 H21 H 0 1 N N N 15.624 20.915 4.300  -3.619 3.728  -0.774 H21 O6X 56 
O6X H22 H22 H 0 1 N N N 13.194 19.842 10.750 -8.491 0.653  0.403  H22 O6X 57 
# 
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 
O6X C32 O31 SING N N 1  
O6X C32 C33 SING N N 2  
O6X O31 C30 SING N N 3  
O6X C30 C29 SING N N 4  
O6X C33 N28 SING N N 5  
O6X N28 C29 SING N N 6  
O6X N28 C26 SING N N 7  
O6X O16 C13 DOUB N N 8  
O6X C22 N23 SING Y N 9  
O6X C22 C18 DOUB Y N 10 
O6X C25 C26 SING N N 11 
O6X C25 N23 SING N N 12 
O6X C26 O27 DOUB N N 13 
O6X N23 N24 SING Y N 14 
O6X C9  C8  DOUB Y N 15 
O6X C9  C10 SING Y N 16 
O6X C17 C18 SING Y N 17 
O6X C17 C15 DOUB Y N 18 
O6X C18 C19 SING Y N 19 
O6X C13 C10 SING N N 20 
O6X C13 N14 SING N N 21 
O6X C8  C7  SING Y N 22 
O6X C10 N11 DOUB Y N 23 
O6X N24 C19 DOUB Y N 24 
O6X C15 N14 SING N N 25 
O6X C15 C21 SING Y N 26 
O6X C19 C20 SING Y N 27 
O6X C7  C6  DOUB Y N 28 
O6X N11 C6  SING Y N 29 
O6X C21 C20 DOUB Y N 30 
O6X C21 O34 SING N N 31 
O6X C6  C5  SING N N 32 
O6X O34 C35 SING N N 33 
O6X F3  C2  SING N N 34 
O6X C5  O12 SING N N 35 
O6X C5  C2  SING N N 36 
O6X F4  C2  SING N N 37 
O6X C2  F1  SING N N 38 
O6X C5  H1  SING N N 39 
O6X C7  H2  SING N N 40 
O6X C8  H3  SING N N 41 
O6X C17 H4  SING N N 42 
O6X C30 H5  SING N N 43 
O6X C30 H6  SING N N 44 
O6X C32 H7  SING N N 45 
O6X C32 H8  SING N N 46 
O6X C33 H9  SING N N 47 
O6X C33 H10 SING N N 48 
O6X C35 H11 SING N N 49 
O6X C35 H12 SING N N 50 
O6X C35 H13 SING N N 51 
O6X C29 H14 SING N N 52 
O6X C29 H15 SING N N 53 
O6X C25 H16 SING N N 54 
O6X C25 H17 SING N N 55 
O6X C22 H18 SING N N 56 
O6X C20 H19 SING N N 57 
O6X N14 H20 SING N N 58 
O6X C9  H21 SING N N 59 
O6X O12 H22 SING N N 60 
# 
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 
O6X InChI            InChI                1.06    "InChI=1S/C22H22F3N5O5/c1-34-18-10-16-13(11-30(28-16)12-19(31)29-5-7-35-8-6-29)9-17(18)27-21(33)15-4-2-3-14(26-15)20(32)22(23,24)25/h2-4,9-11,20,32H,5-8,12H2,1H3,(H,27,33)/t20-/m1/s1" 
O6X InChIKey         InChI                1.06    UZYWWOWQGPMEIC-HXUWFJFHSA-N                                                                                                                                                             
O6X SMILES_CANONICAL CACTVS               3.385   "COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[C@@H](O)C(F)(F)F"                                                                                                                      
O6X SMILES           CACTVS               3.385   "COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[CH](O)C(F)(F)F"                                                                                                                        
O6X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cc2c(cc1NC(=O)c3cccc(n3)[C@H](C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4"                                                                                                                     
O6X SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cc2c(cc1NC(=O)c3cccc(n3)C(C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           O6X 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]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 
O6X "Create component" 2022-08-30 PDBE 
O6X "Initial release"  2023-09-06 RCSB 
# 
