data_XXW
# 
_chem_comp.id                                    XXW 
_chem_comp.name                                  "N-[(1R)-1-{(3M,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-[1-(methoxymethyl)-1H-pyrazol-4-yl]phenyl}ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 F2 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-14 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        552.615 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXW 
_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        8UUG 
_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 
XXW C1   C1  C 0 1 N N N N N N 51.456 28.803 2.328  0.217  -3.067 -2.870 C1   XXW 1  
XXW C7   C2  C 0 1 Y N N N N N 56.700 28.971 -1.606 -2.410 2.813  -0.722 C7   XXW 2  
XXW C9   C3  C 0 1 N N N N N N 59.122 29.559 -1.572 -2.485 5.311  -0.907 C9   XXW 3  
XXW C13  C4  C 0 1 Y N N N N N 56.167 30.213 0.118  -0.362 2.463  -1.551 C13  XXW 4  
XXW N18  N1  N 0 1 Y N N N N N 50.947 25.628 -4.753 -6.330 -2.103 1.334  N18  XXW 5  
XXW C19  C5  C 0 1 N N N N N N 49.887 24.932 -5.449 -7.645 -1.729 1.857  C19  XXW 6  
XXW C21  C6  C 0 1 N N N N N N 48.834 24.834 -7.551 -9.048 0.165  2.296  C21  XXW 7  
XXW N22  N2  N 0 1 Y N N N N N 52.210 25.599 -5.249 -5.829 -3.406 1.227  N22  XXW 8  
XXW C23  C7  C 0 1 Y N N N N N 52.910 26.318 -4.390 -4.628 -3.349 0.716  C23  XXW 9  
XXW C24  C8  C 0 1 Y N N N N N 51.586 28.037 -1.234 -2.029 -2.354 -0.445 C24  XXW 10 
XXW N25  N3  N 0 1 N N N N N N 50.705 30.674 0.960  1.546  -2.253 -0.985 N25  XXW 11 
XXW C28  C9  C 0 1 Y N N N N N 50.838 33.676 -0.101 4.024  -1.113 -0.141 C28  XXW 12 
XXW C35  C10 C 0 1 N N N N N N 55.262 38.208 -0.399 5.462  4.500  2.220  C35  XXW 13 
XXW C36  C11 C 0 1 Y N N N N N 49.366 35.492 0.448  6.358  -1.407 0.343  C36  XXW 14 
XXW C26  C12 C 0 1 N N N N N N 50.068 31.294 -0.042 2.597  -3.062 -0.748 C26  XXW 15 
XXW C27  C13 C 0 1 Y N N N N N 49.805 32.758 0.133  3.905  -2.484 -0.370 C27  XXW 16 
XXW C2   C14 C 0 1 N N R N N N 50.971 29.232 0.947  0.250  -2.826 -1.360 C2   XXW 17 
XXW C3   C15 C 0 1 Y N N N N N 51.942 28.830 -0.149 -0.850 -1.869 -0.980 C3   XXW 18 
XXW C4   C16 C 0 1 Y N N N N N 53.264 29.244 -0.032 -0.678 -0.512 -1.167 C4   XXW 19 
XXW C5   C17 C 0 1 Y N N N N N 54.219 28.874 -0.975 -1.693 0.377  -0.817 C5   XXW 20 
XXW C6   C18 C 0 1 Y N N N N N 55.620 29.328 -0.829 -1.506 1.836  -1.019 C6   XXW 21 
XXW C14  C19 C 0 1 Y N N N N N 53.848 28.079 -2.055 -2.881 -0.105 -0.278 C14  XXW 22 
XXW C15  C20 C 0 1 Y N N N N N 52.528 27.658 -2.187 -3.052 -1.474 -0.097 C15  XXW 23 
XXW C16  C21 C 0 1 Y N N N N N 52.126 26.819 -3.337 -4.317 -1.996 0.478  C16  XXW 24 
XXW C17  C22 C 0 1 Y N N N N N 50.862 26.341 -3.622 -5.393 -1.253 0.866  C17  XXW 25 
XXW C29  C23 C 0 1 Y N N N N N 50.612 35.036 0.058  5.252  -0.579 0.212  C29  XXW 26 
XXW C31  C24 C 0 1 N N N N N N 52.803 35.722 -0.691 6.669  1.240  0.793  C31  XXW 27 
XXW C32  C25 C 0 1 N N N N N N 53.290 37.018 -1.299 6.610  2.755  0.996  C32  XXW 28 
XXW C34  C26 C 0 1 N N N N N N 55.496 35.882 -1.128 6.345  2.577  3.397  C34  XXW 29 
XXW C37  C27 C 0 1 Y N N N N N 48.349 34.585 0.678  6.243  -2.765 0.111  C37  XXW 30 
XXW C38  C28 C 0 1 Y N N N N N 48.536 33.214 0.529  5.024  -3.308 -0.242 C38  XXW 31 
XXW C39  C29 C 0 1 N N N N N N 47.386 32.274 0.793  4.903  -4.789 -0.494 C39  XXW 32 
XXW F10  F1  F 0 1 N N N N N N 59.767 30.693 -1.228 -2.003 6.173  -1.898 F10  XXW 33 
XXW F11  F2  F 0 1 N N N N N N 59.147 29.526 -2.921 -3.872 5.182  -1.036 F11  XXW 34 
XXW N12  N4  N 0 1 Y N N N N N 57.468 30.393 -0.050 -0.575 3.752  -1.565 N12  XXW 35 
XXW N33  N5  N 0 1 N N N N N N 54.778 37.168 -1.347 5.747  3.061  2.145  N33  XXW 36 
XXW N8   N6  N 0 1 Y N N N N N 57.773 29.617 -1.119 -1.856 3.997  -1.055 N8   XXW 37 
XXW O20  O1  O 0 1 N N N N N N 49.446 25.649 -6.567 -7.792 -0.308 1.806  O20  XXW 38 
XXW O30  O2  O 0 1 N N N N N N 51.521 36.045 -0.137 5.373  0.757  0.431  O30  XXW 39 
XXW O40  O3  O 0 1 N N N N N N 49.702 30.703 -1.054 2.471  -4.267 -0.846 O40  XXW 40 
XXW H1B  H1  H 0 1 N N N N N N 50.724 29.114 3.087  1.014  -3.759 -3.145 H1B  XXW 41 
XXW H1A  H2  H 0 1 N N N N N N 51.568 27.709 2.354  -0.746 -3.493 -3.149 H1A  XXW 42 
XXW H1C  H3  H 0 1 N N N N N N 52.426 29.276 2.539  0.361  -2.121 -3.393 H1C  XXW 43 
XXW H7   H4  H 0 1 N N N N N N 56.687 28.297 -2.450 -3.394 2.665  -0.302 H7   XXW 44 
XXW H9   H5  H 0 1 N N N N N N 59.622 28.676 -1.146 -2.248 5.719  0.075  H9   XXW 45 
XXW H13  H6  H 0 1 N N N N N N 55.590 30.692 0.895  0.536  1.965  -1.886 H13  XXW 46 
XXW H19A H7  H 0 0 N N N N N N 50.261 23.951 -5.779 -8.423 -2.196 1.254  H19A XXW 47 
XXW H19B H8  H 0 0 N N N N N N 49.041 24.790 -4.760 -7.735 -2.066 2.890  H19B XXW 48 
XXW H21B H9  H 0 0 N N N N N N 48.513 25.459 -8.397 -9.081 1.252  2.223  H21B XXW 49 
XXW H21A H10 H 0 0 N N N N N N 49.555 24.081 -7.904 -9.855 -0.264 1.702  H21A XXW 50 
XXW H21C H11 H 0 0 N N N N N N 47.959 24.328 -7.116 -9.167 -0.133 3.338  H21C XXW 51 
XXW H23  H12 H 0 1 N N N N N N 53.970 26.501 -4.487 -3.984 -4.193 0.513  H23  XXW 52 
XXW H24  H13 H 0 1 N N N N N N 50.562 27.710 -1.339 -2.159 -3.416 -0.302 H24  XXW 53 
XXW H25  H14 H 0 1 N N N N N N 51.010 31.214 1.745  1.647  -1.291 -0.907 H25  XXW 54 
XXW H28  H15 H 0 1 N N N N N N 51.812 33.324 -0.406 3.162  -0.470 -0.243 H28  XXW 55 
XXW H35B H16 H 0 0 N N N N N N 56.357 38.285 -0.467 5.036  4.836  1.274  H35B XXW 56 
XXW H35C H17 H 0 0 N N N N N N 54.810 39.177 -0.656 4.751  4.688  3.025  H35C XXW 57 
XXW H35A H18 H 0 0 N N N N N N 54.977 37.931 0.626  6.385  5.044  2.416  H35A XXW 58 
XXW H36  H19 H 0 1 N N N N N N 49.189 36.550 0.572  7.315  -0.988 0.618  H36  XXW 59 
XXW H2   H20 H 0 1 N N N N N N 50.022 28.711 0.755  0.107  -3.772 -0.837 H2   XXW 60 
XXW H4   H21 H 0 1 N N N N N N 53.555 29.863 0.804  0.245  -0.139 -1.586 H4   XXW 61 
XXW H14  H22 H 0 1 N N N N N N 54.584 27.789 -2.790 -3.670 0.580  -0.005 H14  XXW 62 
XXW H17  H23 H 0 1 N N N N N N 49.968 26.511 -3.040 -5.478 -0.177 0.814  H17  XXW 63 
XXW H31A H24 H 0 0 N N N N N N 53.491 35.379 0.096  7.378  1.007  -0.002 H31A XXW 64 
XXW H31B H25 H 0 0 N N N N N N 52.708 34.942 -1.461 6.990  0.761  1.717  H31B XXW 65 
XXW H32B H26 H 0 0 N N N N N N 52.907 37.079 -2.328 7.614  3.135  1.184  H32B XXW 66 
XXW H32A H27 H 0 0 N N N N N N 52.881 37.849 -0.706 6.205  3.226  0.101  H32A XXW 67 
XXW H34A H28 H 0 0 N N N N N N 56.581 36.055 -1.174 7.312  3.059  3.547  H34A XXW 68 
XXW H34B H29 H 0 0 N N N N N N 55.231 35.478 -0.140 5.686  2.817  4.231  H34B XXW 69 
XXW H34C H30 H 0 0 N N N N N N 55.206 35.163 -1.908 6.482  1.497  3.340  H34C XXW 70 
XXW H37  H31 H 0 1 N N N N N N 47.380 34.951 0.983  7.109  -3.403 0.205  H37  XXW 71 
XXW H39B H32 H 0 0 N N N N N N 46.821 32.115 -0.137 4.541  -5.283 0.408  H39B XXW 72 
XXW H39C H33 H 0 0 N N N N N N 47.775 31.311 1.155  4.201  -4.963 -1.310 H39C XXW 73 
XXW H39A H34 H 0 0 N N N N N N 46.723 32.711 1.554  5.879  -5.193 -0.762 H39A XXW 74 
# 
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 
XXW C1  C2   SING N N 1  
XXW C2  C3   SING N N 2  
XXW C3  C4   DOUB Y N 3  
XXW C4  C5   SING Y N 4  
XXW C5  C6   SING N N 5  
XXW C6  C7   DOUB Y N 6  
XXW C7  N8   SING Y N 7  
XXW N8  C9   SING N N 8  
XXW C9  F10  SING N N 9  
XXW C9  F11  SING N N 10 
XXW N8  N12  SING Y N 11 
XXW N12 C13  DOUB Y N 12 
XXW C5  C14  DOUB Y N 13 
XXW C14 C15  SING Y N 14 
XXW C15 C16  SING N N 15 
XXW C16 C17  DOUB Y N 16 
XXW C17 N18  SING Y N 17 
XXW N18 C19  SING N N 18 
XXW C19 O20  SING N N 19 
XXW O20 C21  SING N N 20 
XXW N18 N22  SING Y N 21 
XXW N22 C23  DOUB Y N 22 
XXW C15 C24  DOUB Y N 23 
XXW C2  N25  SING N N 24 
XXW N25 C26  SING N N 25 
XXW C26 C27  SING N N 26 
XXW C27 C28  DOUB Y N 27 
XXW C28 C29  SING Y N 28 
XXW C29 O30  SING N N 29 
XXW O30 C31  SING N N 30 
XXW C31 C32  SING N N 31 
XXW C32 N33  SING N N 32 
XXW N33 C34  SING N N 33 
XXW N33 C35  SING N N 34 
XXW C29 C36  DOUB Y N 35 
XXW C36 C37  SING Y N 36 
XXW C37 C38  DOUB Y N 37 
XXW C38 C39  SING N N 38 
XXW C26 O40  DOUB N N 39 
XXW C24 C3   SING Y N 40 
XXW C13 C6   SING Y N 41 
XXW C23 C16  SING Y N 42 
XXW C38 C27  SING Y N 43 
XXW C1  H1B  SING N N 44 
XXW C1  H1A  SING N N 45 
XXW C1  H1C  SING N N 46 
XXW C7  H7   SING N N 47 
XXW C9  H9   SING N N 48 
XXW C13 H13  SING N N 49 
XXW C19 H19A SING N N 50 
XXW C19 H19B SING N N 51 
XXW C21 H21B SING N N 52 
XXW C21 H21A SING N N 53 
XXW C21 H21C SING N N 54 
XXW C23 H23  SING N N 55 
XXW C24 H24  SING N N 56 
XXW N25 H25  SING N N 57 
XXW C28 H28  SING N N 58 
XXW C35 H35B SING N N 59 
XXW C35 H35C SING N N 60 
XXW C35 H35A SING N N 61 
XXW C36 H36  SING N N 62 
XXW C2  H2   SING N N 63 
XXW C4  H4   SING N N 64 
XXW C14 H14  SING N N 65 
XXW C17 H17  SING N N 66 
XXW C31 H31A SING N N 67 
XXW C31 H31B SING N N 68 
XXW C32 H32B SING N N 69 
XXW C32 H32A SING N N 70 
XXW C34 H34A SING N N 71 
XXW C34 H34B SING N N 72 
XXW C34 H34C SING N N 73 
XXW C37 H37  SING N N 74 
XXW C39 H39B SING N N 75 
XXW C39 H39C SING N N 76 
XXW C39 H39A SING N N 77 
# 
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 
XXW SMILES           ACDLabs              12.01 "FC(F)n1cc(cn1)c1cc(cc(c1)c1cn(COC)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C"                                                                                                                          
XXW InChI            InChI                1.06  "InChI=1S/C29H34F2N6O3/c1-19-6-7-26(40-9-8-35(3)4)13-27(19)28(38)34-20(2)21-10-22(24-14-32-36(16-24)18-39-5)12-23(11-21)25-15-33-37(17-25)29(30)31/h6-7,10-17,20,29H,8-9,18H2,1-5H3,(H,34,38)" 
XXW InChIKey         InChI                1.06  LIRIQAQUTUHLJH-UHFFFAOYSA-N                                                                                                                                                                    
XXW SMILES_CANONICAL CACTVS               3.385 "COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C"                                                                                                                     
XXW SMILES           CACTVS               3.385 "COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C"                                                                                                                       
XXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)COC)OCCN(C)C"                                                                                                                      
XXW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c4)COC)OCCN(C)C"                                                                                                                          
# 
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 
XXW "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R)-1-{(3M,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-[1-(methoxymethyl)-1H-pyrazol-4-yl]phenyl}ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide" 
XXW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-1-[3-[1-[bis(fluoranyl)methyl]pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methyl-benzamide"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XXW "Create component" 2023-11-14 RCSB 
XXW "Initial release"  2024-04-03 RCSB 
# 
