data_UA6
# 
_chem_comp.id                                    UA6 
_chem_comp.name                                  "2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H15 F6 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-15 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        463.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UA6 
_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        8E24 
_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 
UA6 C14 C1  C 0 1 Y N N 26.590 4.768  66.658 -2.179 3.973  0.726  C14 UA6 1  
UA6 C10 C2  C 0 1 Y N N 20.409 6.022  72.123 -5.833 -4.074 -0.443 C10 UA6 2  
UA6 C13 C3  C 0 1 Y N N 25.305 4.190  66.622 -1.897 2.695  0.262  C13 UA6 3  
UA6 C02 C4  C 0 1 N N N 24.943 1.724  66.124 -0.229 1.222  1.102  C02 UA6 4  
UA6 C04 C5  C 0 1 N N N 25.005 2.574  68.518 -2.429 1.174  2.148  C04 UA6 5  
UA6 C05 C6  C 0 1 N N N 24.049 3.317  69.340 -3.151 0.023  1.580  C05 UA6 6  
UA6 C06 C7  C 0 1 N N N 23.276 3.922  69.981 -3.727 -0.894 1.127  C06 UA6 7  
UA6 C07 C8  C 0 1 Y N N 22.330 4.660  70.752 -4.429 -2.013 0.574  C07 UA6 8  
UA6 C08 C9  C 0 1 Y N N 22.713 5.383  71.892 -3.725 -3.145 0.148  C08 UA6 9  
UA6 C09 C10 C 0 1 Y N N 21.721 6.086  72.601 -4.453 -4.200 -0.380 C09 UA6 10 
UA6 C15 C11 C 0 1 Y N N 26.826 6.088  66.257 -2.587 4.953  -0.158 C15 UA6 11 
UA6 C16 C12 C 0 1 Y N N 25.792 6.900  65.793 -2.711 4.663  -1.504 C16 UA6 12 
UA6 C17 C13 C 0 1 Y N N 24.515 6.352  65.743 -2.426 3.393  -1.971 C17 UA6 13 
UA6 C18 C14 C 0 1 Y N N 24.281 5.029  66.145 -2.022 2.408  -1.091 C18 UA6 14 
UA6 C19 C15 C 0 1 N N N 25.015 1.886  64.586 0.767  1.829  0.148  C19 UA6 15 
UA6 C20 C16 C 0 1 Y N N 25.435 0.740  63.681 2.049  1.037  0.189  C20 UA6 16 
UA6 C21 C17 C 0 1 Y N N 24.512 -0.144 63.185 3.085  1.442  1.010  C21 UA6 17 
UA6 C22 C18 C 0 1 Y N N 24.844 -1.216 62.358 4.261  0.716  1.047  C22 UA6 18 
UA6 C23 C19 C 0 1 Y N N 26.174 -1.437 62.001 4.401  -0.414 0.264  C23 UA6 19 
UA6 C24 C20 C 0 1 N N N 26.516 -2.622 61.093 5.683  -1.206 0.304  C24 UA6 20 
UA6 C28 C21 C 0 1 Y N N 27.162 -0.557 62.492 3.364  -0.819 -0.557 C28 UA6 21 
UA6 C29 C22 C 0 1 Y N N 26.790 0.516  63.326 2.186  -0.097 -0.590 C29 UA6 22 
UA6 C30 C23 C 0 1 N N N 27.912 1.454  63.836 1.056  -0.538 -1.484 C30 UA6 23 
UA6 F25 F1  F 0 1 N N N 25.507 -3.414 60.759 6.254  -1.234 -0.973 F25 UA6 24 
UA6 F26 F2  F 0 1 N N N 27.449 -3.479 61.619 6.573  -0.605 1.200  F26 UA6 25 
UA6 F27 F3  F 0 1 N N N 27.090 -2.279 59.911 5.411  -2.513 0.722  F27 UA6 26 
UA6 F31 F4  F 0 1 N N N 27.913 2.682  63.262 -0.075 -0.808 -0.707 F31 UA6 27 
UA6 F32 F5  F 0 1 N N N 29.132 0.962  63.537 0.762  0.479  -2.399 F32 UA6 28 
UA6 F33 F6  F 0 1 N N N 27.977 1.708  65.153 1.434  -1.693 -2.176 F33 UA6 29 
UA6 N03 N1  N 0 1 N N N 25.085 2.773  67.055 -1.488 1.699  1.155  N03 UA6 30 
UA6 N11 N2  N 0 1 Y N N 20.119 5.289  70.995 -6.418 -2.972 -0.013 N11 UA6 31 
UA6 N12 N3  N 0 1 Y N N 21.008 4.652  70.349 -5.753 -1.987 0.472  N12 UA6 32 
UA6 O01 O1  O 0 1 N N N 24.763 0.596  66.571 0.103  0.304  1.822  O01 UA6 33 
UA6 H1  H1  H 0 1 N N N 27.421 4.172  67.007 -2.083 4.199  1.778  H1  UA6 34 
UA6 H2  H2  H 0 1 N N N 19.621 6.549  72.640 -6.430 -4.878 -0.848 H2  UA6 35 
UA6 H3  H3  H 0 1 N N N 24.786 1.508  68.674 -3.142 1.952  2.419  H3  UA6 36 
UA6 H4  H4  H 0 1 N N N 26.003 2.805  68.918 -1.882 0.857  3.035  H4  UA6 37 
UA6 H5  H5  H 0 1 N N N 23.743 5.400  72.217 -2.649 -3.194 0.227  H5  UA6 38 
UA6 H6  H6  H 0 1 N N N 21.965 6.656  73.485 -3.960 -5.094 -0.731 H6  UA6 39 
UA6 H7  H7  H 0 1 N N N 27.829 6.485  66.308 -2.811 5.946  0.204  H7  UA6 40 
UA6 H8  H8  H 0 1 N N N 25.976 7.918  65.483 -3.031 5.431  -2.193 H8  UA6 41 
UA6 H9  H9  H 0 1 N N N 23.691 6.954  65.389 -2.524 3.170  -3.023 H9  UA6 42 
UA6 H10 H10 H 0 1 N N N 23.276 4.639  66.086 -1.799 1.416  -1.456 H10 UA6 43 
UA6 H11 H11 H 0 1 N N N 25.722 2.707  64.394 0.361  1.810  -0.863 H11 UA6 44 
UA6 H12 H12 H 0 1 N N N 24.008 2.185  64.259 0.968  2.860  0.440  H12 UA6 45 
UA6 H13 H13 H 0 1 N N N 23.474 -0.003 63.449 2.977  2.325  1.622  H13 UA6 46 
UA6 H14 H14 H 0 1 N N N 24.071 -1.876 61.993 5.071  1.032  1.688  H14 UA6 47 
UA6 H15 H15 H 0 1 N N N 28.199 -0.705 62.230 3.473  -1.702 -1.169 H15 UA6 48 
# 
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 
UA6 F27 C24 SING N N 1  
UA6 F25 C24 SING N N 2  
UA6 C24 F26 SING N N 3  
UA6 C24 C23 SING N N 4  
UA6 C23 C22 DOUB Y N 5  
UA6 C23 C28 SING Y N 6  
UA6 C22 C21 SING Y N 7  
UA6 C28 C29 DOUB Y N 8  
UA6 C21 C20 DOUB Y N 9  
UA6 F31 C30 SING N N 10 
UA6 C29 C20 SING Y N 11 
UA6 C29 C30 SING N N 12 
UA6 F32 C30 SING N N 13 
UA6 C20 C19 SING N N 14 
UA6 C30 F33 SING N N 15 
UA6 C19 C02 SING N N 16 
UA6 C17 C16 DOUB Y N 17 
UA6 C17 C18 SING Y N 18 
UA6 C16 C15 SING Y N 19 
UA6 C02 O01 DOUB N N 20 
UA6 C02 N03 SING N N 21 
UA6 C18 C13 DOUB Y N 22 
UA6 C15 C14 DOUB Y N 23 
UA6 C13 C14 SING Y N 24 
UA6 C13 N03 SING N N 25 
UA6 N03 C04 SING N N 26 
UA6 C04 C05 SING N N 27 
UA6 C05 C06 TRIP N N 28 
UA6 C06 C07 SING N N 29 
UA6 N12 C07 DOUB Y N 30 
UA6 N12 N11 SING Y N 31 
UA6 C07 C08 SING Y N 32 
UA6 N11 C10 DOUB Y N 33 
UA6 C08 C09 DOUB Y N 34 
UA6 C10 C09 SING Y N 35 
UA6 C14 H1  SING N N 36 
UA6 C10 H2  SING N N 37 
UA6 C04 H3  SING N N 38 
UA6 C04 H4  SING N N 39 
UA6 C08 H5  SING N N 40 
UA6 C09 H6  SING N N 41 
UA6 C15 H7  SING N N 42 
UA6 C16 H8  SING N N 43 
UA6 C17 H9  SING N N 44 
UA6 C18 H10 SING N N 45 
UA6 C19 H11 SING N N 46 
UA6 C19 H12 SING N N 47 
UA6 C21 H13 SING N N 48 
UA6 C22 H14 SING N N 49 
UA6 C28 H15 SING N N 50 
# 
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 
UA6 SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c2ccccc2)c(c1)C(F)(F)F"                                                                                        
UA6 InChI            InChI                1.06  "InChI=1S/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2" 
UA6 InChIKey         InChI                1.06  SCSRPWBBDHKGCX-UHFFFAOYSA-N                                                                                                                        
UA6 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F"                                                                                        
UA6 SMILES           CACTVS               3.385 "FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F"                                                                                        
UA6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F"                                                                                        
UA6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F"                                                                                        
# 
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 
UA6 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide"   
UA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-(3-pyridazin-3-ylprop-2-ynyl)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 
UA6 "Create component" 2022-08-15 RCSB 
UA6 "Initial release"  2022-09-28 RCSB 
# 
