data_WQ2
# 
_chem_comp.id                                    WQ2 
_chem_comp.name                                  "(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-11 
_chem_comp.pdbx_modified_date                    2022-11-25 
_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                        469.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQ2 
_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        8EQE 
_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.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 
WQ2 C1  C1  C 0 1 Y N N -42.677 46.839 -12.295 -2.365 0.885  0.695  C1  WQ2 1  
WQ2 C2  C2  C 0 1 Y N N -43.282 47.934 -11.518 -1.675 1.101  -0.497 C2  WQ2 2  
WQ2 C3  C3  C 0 1 Y N N -42.916 48.108 -10.198 -0.309 1.287  -0.478 C3  WQ2 3  
WQ2 C4  C4  C 0 1 Y N N -42.002 47.258 -9.592  0.380  1.258  0.729  C4  WQ2 4  
WQ2 F2  F1  F 0 1 N N N -38.860 52.270 -3.396  6.853  -1.479 1.734  F2  WQ2 5  
WQ2 C23 C5  C 0 1 N N N -39.794 51.848 -4.242  5.846  -2.057 0.953  C23 WQ2 6  
WQ2 F   F2  F 0 1 N N N -40.946 51.899 -3.617  6.347  -3.198 0.316  F   WQ2 7  
WQ2 F1  F3  F 0 1 N N N -39.935 52.629 -5.306  4.769  -2.415 1.770  F1  WQ2 8  
WQ2 C12 C6  C 0 1 Y N N -39.462 50.432 -4.645  5.383  -1.065 -0.084 C12 WQ2 9  
WQ2 C11 C7  C 0 1 Y N N -40.455 49.580 -5.129  4.852  0.148  0.310  C11 WQ2 10 
WQ2 C13 C8  C 0 1 Y N N -38.150 49.953 -4.524  5.496  -1.367 -1.428 C13 WQ2 11 
WQ2 C14 C9  C 0 1 Y N N -37.833 48.643 -4.893  5.071  -0.458 -2.378 C14 WQ2 12 
WQ2 C15 C10 C 0 1 Y N N -38.827 47.797 -5.383  4.535  0.754  -1.984 C15 WQ2 13 
WQ2 C10 C11 C 0 1 Y N N -40.135 48.266 -5.507  4.433  1.060  -0.641 C10 WQ2 14 
WQ2 C9  C12 C 0 1 N N R -41.179 47.346 -6.013  3.848  2.381  -0.211 C9  WQ2 15 
WQ2 O1  O1  O 0 1 N N N -42.458 47.995 -5.907  4.213  3.392  -1.152 O1  WQ2 16 
WQ2 C8  C13 C 0 1 N N N -40.988 46.907 -7.444  2.346  2.269  -0.151 C8  WQ2 17 
WQ2 O   O2  O 0 1 N N N -40.254 45.982 -7.731  1.659  2.920  -0.910 O   WQ2 18 
WQ2 N   N1  N 0 1 N N N -41.753 47.573 -8.300  1.767  1.447  0.746  N   WQ2 19 
WQ2 C5  C14 C 0 1 Y N N -41.430 46.197 -10.317 -0.305 1.044  1.918  C5  WQ2 20 
WQ2 C   C15 C 0 1 Y N N -41.778 45.983 -11.657 -1.671 0.857  1.904  C   WQ2 21 
WQ2 C6  C16 C 0 1 N N N -44.270 48.873 -12.150 -2.422 1.131  -1.806 C6  WQ2 22 
WQ2 C7  C17 C 0 1 Y N N -43.114 46.608 -13.694 -3.835 0.691  0.678  C7  WQ2 23 
WQ2 C18 C18 C 0 1 Y N N -44.440 46.355 -14.028 -4.768 1.511  1.222  C18 WQ2 24 
WQ2 N1  N2  N 0 1 Y N N -44.588 46.143 -15.347 -6.017 0.997  1.000  N1  WQ2 25 
WQ2 C21 C19 C 0 1 N N N -45.878 45.863 -16.019 -7.268 1.616  1.446  C21 WQ2 26 
WQ2 C17 C20 C 0 1 Y N N -43.414 46.222 -15.970 -5.930 -0.178 0.303  C17 WQ2 27 
WQ2 N3  N3  N 0 1 Y N N -43.052 46.087 -17.261 -6.824 -1.053 -0.153 N3  WQ2 28 
WQ2 C20 C21 C 0 1 Y N N -41.756 46.216 -17.630 -6.440 -2.126 -0.810 C20 WQ2 29 
WQ2 C22 C22 C 0 1 N N N -41.421 46.051 -19.090 -7.491 -3.086 -1.306 C22 WQ2 30 
WQ2 N2  N4  N 0 1 Y N N -40.759 46.491 -16.742 -5.170 -2.397 -1.053 N2  WQ2 31 
WQ2 C19 C23 C 0 1 Y N N -40.992 46.657 -15.421 -4.204 -1.583 -0.636 C19 WQ2 32 
WQ2 C16 C24 C 0 1 Y N N -42.382 46.521 -14.963 -4.567 -0.424 0.063  C16 WQ2 33 
WQ2 N4  N5  N 0 1 N N N -39.998 46.926 -14.545 -2.875 -1.870 -0.892 N4  WQ2 34 
WQ2 H1  H1  H 0 1 N N N -43.348 48.918 -9.629  0.226  1.454  -1.401 H1  WQ2 35 
WQ2 H2  H2  H 0 1 N N N -41.473 49.932 -5.213  4.765  0.384  1.360  H2  WQ2 36 
WQ2 H3  H3  H 0 1 N N N -37.377 50.603 -4.142  5.915  -2.314 -1.736 H3  WQ2 37 
WQ2 H4  H4  H 0 1 N N N -36.818 48.286 -4.799  5.159  -0.693 -3.429 H4  WQ2 38 
WQ2 H5  H5  H 0 1 N N N -38.585 46.783 -5.665  4.203  1.464  -2.727 H5  WQ2 39 
WQ2 H6  H6  H 0 1 N N N -41.183 46.446 -5.380  4.232  2.645  0.774  H6  WQ2 40 
WQ2 H7  H7  H 0 1 N N N -42.596 48.279 -5.011  3.903  3.222  -2.052 H7  WQ2 41 
WQ2 H8  H8  H 0 1 N N N -42.195 48.400 -7.951  2.311  0.985  1.403  H8  WQ2 42 
WQ2 H9  H9  H 0 1 N N N -40.717 45.543 -9.837  0.233  1.022  2.854  H9  WQ2 43 
WQ2 H10 H10 H 0 1 N N N -41.349 45.153 -12.198 -2.204 0.690  2.829  H10 WQ2 44 
WQ2 H11 H11 H 0 1 N N N -45.288 48.480 -12.015 -2.741 2.151  -2.019 H11 WQ2 45 
WQ2 H12 H12 H 0 1 N N N -44.193 49.861 -11.673 -1.768 0.781  -2.605 H12 WQ2 46 
WQ2 H13 H13 H 0 1 N N N -44.052 48.966 -13.224 -3.296 0.483  -1.741 H13 WQ2 47 
WQ2 H14 H14 H 0 1 N N N -45.251 46.332 -13.315 -4.557 2.430  1.749  H14 WQ2 48 
WQ2 H15 H15 H 0 1 N N N -46.686 45.854 -15.273 -7.636 2.290  0.672  H15 WQ2 49 
WQ2 H16 H16 H 0 1 N N N -46.079 46.644 -16.767 -8.010 0.840  1.635  H16 WQ2 50 
WQ2 H17 H17 H 0 1 N N N -45.827 44.883 -16.516 -7.089 2.178  2.363  H17 WQ2 51 
WQ2 H18 H18 H 0 1 N N N -42.340 45.839 -19.656 -7.802 -2.797 -2.310 H18 WQ2 52 
WQ2 H19 H19 H 0 1 N N N -40.963 46.977 -19.468 -7.080 -4.095 -1.329 H19 WQ2 53 
WQ2 H20 H20 H 0 1 N N N -40.715 45.216 -19.212 -8.351 -3.059 -0.637 H20 WQ2 54 
WQ2 H21 H21 H 0 1 N N N -39.127 46.973 -15.033 -2.638 -2.674 -1.380 H21 WQ2 55 
WQ2 H22 H22 H 0 1 N N N -40.177 47.802 -14.097 -2.181 -1.267 -0.583 H22 WQ2 56 
# 
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 
WQ2 C22 C20 SING N N 1  
WQ2 C20 N3  DOUB Y N 2  
WQ2 C20 N2  SING Y N 3  
WQ2 N3  C17 SING Y N 4  
WQ2 N2  C19 DOUB Y N 5  
WQ2 C21 N1  SING N N 6  
WQ2 C17 N1  SING Y N 7  
WQ2 C17 C16 DOUB Y N 8  
WQ2 C19 C16 SING Y N 9  
WQ2 C19 N4  SING N N 10 
WQ2 N1  C18 SING Y N 11 
WQ2 C16 C7  SING Y N 12 
WQ2 C18 C7  DOUB Y N 13 
WQ2 C7  C1  SING N N 14 
WQ2 C1  C   DOUB Y N 15 
WQ2 C1  C2  SING Y N 16 
WQ2 C6  C2  SING N N 17 
WQ2 C   C5  SING Y N 18 
WQ2 C2  C3  DOUB Y N 19 
WQ2 C5  C4  DOUB Y N 20 
WQ2 C3  C4  SING Y N 21 
WQ2 C4  N   SING N N 22 
WQ2 N   C8  SING N N 23 
WQ2 O   C8  DOUB N N 24 
WQ2 C8  C9  SING N N 25 
WQ2 C9  O1  SING N N 26 
WQ2 C9  C10 SING N N 27 
WQ2 C10 C15 DOUB Y N 28 
WQ2 C10 C11 SING Y N 29 
WQ2 C15 C14 SING Y N 30 
WQ2 F1  C23 SING N N 31 
WQ2 C11 C12 DOUB Y N 32 
WQ2 C14 C13 DOUB Y N 33 
WQ2 C12 C13 SING Y N 34 
WQ2 C12 C23 SING N N 35 
WQ2 C23 F   SING N N 36 
WQ2 C23 F2  SING N N 37 
WQ2 C3  H1  SING N N 38 
WQ2 C11 H2  SING N N 39 
WQ2 C13 H3  SING N N 40 
WQ2 C14 H4  SING N N 41 
WQ2 C15 H5  SING N N 42 
WQ2 C9  H6  SING N N 43 
WQ2 O1  H7  SING N N 44 
WQ2 N   H8  SING N N 45 
WQ2 C5  H9  SING N N 46 
WQ2 C   H10 SING N N 47 
WQ2 C6  H11 SING N N 48 
WQ2 C6  H12 SING N N 49 
WQ2 C6  H13 SING N N 50 
WQ2 C18 H14 SING N N 51 
WQ2 C21 H15 SING N N 52 
WQ2 C21 H16 SING N N 53 
WQ2 C21 H17 SING N N 54 
WQ2 C22 H18 SING N N 55 
WQ2 C22 H19 SING N N 56 
WQ2 C22 H20 SING N N 57 
WQ2 N4  H21 SING N N 58 
WQ2 N4  H22 SING N N 59 
# 
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 
WQ2 SMILES           ACDLabs              12.01 "FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1"                                                                                                                      
WQ2 InChI            InChI                1.06  "InChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1" 
WQ2 InChIKey         InChI                1.06  GSRBTRZCHOMAAI-HXUWFJFHSA-N                                                                                                                                                            
WQ2 SMILES_CANONICAL CACTVS               3.385 "Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14"                                                                                                                    
WQ2 SMILES           CACTVS               3.385 "Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14"                                                                                                                     
WQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c4cccc(c4)C(F)(F)F)O"                                                                                                                   
WQ2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)C(F)(F)F)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 
WQ2 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide"   
WQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-~{N}-[4-(4-azanyl-2,7-dimethyl-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methyl-phenyl]-2-oxidanyl-2-[3-(trifluoromethyl)phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WQ2 "Create component" 2022-10-11 RCSB 
WQ2 "Initial release"  2022-11-30 RCSB 
# 
