data_JJE
# 
_chem_comp.id                                    JJE 
_chem_comp.name                                  "~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 Cl F5 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "BAY 2402234" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-02-27 
_chem_comp.pdbx_modified_date                    2020-01-26 
_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                        520.837 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJE 
_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        6QU7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
JJE C7  C1  C  0 1 N N N 34.923 -9.058  -25.032 0.540  4.287  -0.676 C7  JJE 1  
JJE C8  C2  C  0 1 N N S 34.389 -10.472 -24.961 -0.259 3.133  -0.068 C8  JJE 2  
JJE C13 C3  C  0 1 Y N N 33.644 -12.706 -23.371 -1.379 0.678  0.102  C13 JJE 3  
JJE C15 C4  C  0 1 Y N N 32.356 -11.190 -22.028 0.785  -0.383 0.170  C15 JJE 4  
JJE C20 C5  C  0 1 Y N N 32.013 -5.664  -20.506 6.377  -0.197 1.093  C20 JJE 5  
JJE C21 C6  C  0 1 Y N N 31.295 -4.853  -21.362 7.161  -1.116 0.421  C21 JJE 6  
JJE C22 C7  C  0 1 Y N N 30.866 -5.361  -22.573 6.570  -2.129 -0.311 C22 JJE 7  
JJE CL  CL1 CL 0 0 N N N 30.610 -7.266  -24.425 4.453  -3.501 -1.293 CL  JJE 8  
JJE C23 C8  C  0 1 Y N N 31.162 -6.671  -22.922 5.193  -2.227 -0.374 C23 JJE 9  
JJE C19 C9  C  0 1 Y N N 32.303 -6.970  -20.858 4.998  -0.291 1.039  C19 JJE 10 
JJE F25 F1  F  0 1 N N N 32.999 -7.730  -20.012 4.232  0.605  1.700  F25 JJE 11 
JJE C18 C10 C  0 1 Y N N 31.868 -7.499  -22.063 4.401  -1.306 0.299  C18 JJE 12 
JJE N17 N1  N  0 1 N N N 32.222 -8.758  -22.345 3.005  -1.401 0.238  N17 JJE 13 
JJE C1  C11 C  0 1 N N N 31.768 -9.807  -21.664 2.254  -0.283 0.194  C1  JJE 14 
JJE O2  O1  O  0 1 N N N 30.985 -9.704  -20.738 2.790  0.809  0.176  O2  JJE 15 
JJE C16 C12 C  0 1 Y N N 33.119 -11.431 -23.167 0.001  0.779  0.125  C16 JJE 16 
JJE O14 O2  O  0 1 N N N 33.283 -10.420 -24.069 0.594  2.000  0.103  O14 JJE 17 
JJE C3  C13 C  0 1 N N N 33.948 -10.904 -26.356 -0.818 3.560  1.291  C3  JJE 18 
JJE F5  F2  F  0 1 N N N 35.341 -8.736  -23.841 1.051  3.896  -1.919 F5  JJE 19 
JJE F6  F3  F  0 1 N N N 35.900 -9.005  -25.901 -0.295 5.396  -0.843 F6  JJE 20 
JJE F4  F4  F  0 1 N N N 33.964 -8.243  -25.370 1.597  4.623  0.177  F4  JJE 21 
JJE C9  C14 C  0 1 Y N N 32.200 -12.222 -21.113 0.167  -1.638 0.192  C9  JJE 22 
JJE C11 C15 C  0 1 Y N N 32.729 -13.481 -21.328 -1.207 -1.727 0.169  C11 JJE 23 
JJE F10 F5  F  0 1 N N N 32.525 -14.438 -20.426 -1.804 -2.940 0.189  F10 JJE 24 
JJE C12 C16 C  0 1 Y N N 33.472 -13.741 -22.463 -1.985 -0.571 0.123  C12 JJE 25 
JJE N26 N2  N  0 1 N N N 34.034 -14.922 -22.741 -3.378 -0.669 0.100  N26 JJE 26 
JJE N30 N3  N  0 1 N N N 34.081 -15.384 -23.879 -4.221 -0.790 1.213  N30 JJE 27 
JJE C27 C17 C  0 1 N N N 34.684 -15.753 -21.917 -4.162 -0.660 -0.998 C27 JJE 28 
JJE O31 O3  O  0 1 N N N 34.858 -15.648 -20.713 -3.785 -0.564 -2.152 O31 JJE 29 
JJE N28 N4  N  0 1 N N N 35.099 -16.775 -22.639 -5.439 -0.776 -0.583 N28 JJE 30 
JJE C32 C18 C  0 1 N N N 35.855 -17.936 -22.155 -6.622 -0.809 -1.446 C32 JJE 31 
JJE C35 C19 C  0 1 N N N 34.928 -19.104 -21.811 -6.931 -2.257 -1.832 C35 JJE 32 
JJE C29 C20 C  0 1 N N N 34.728 -16.542 -23.885 -5.442 -0.854 0.789  C29 JJE 33 
JJE C34 C21 C  0 1 N N N 34.987 -17.425 -25.110 -6.667 -0.989 1.657  C34 JJE 34 
JJE O33 O4  O  0 1 N N N 34.438 -18.720 -24.971 -6.274 -1.035 3.030  O33 JJE 35 
JJE H1  H1  H  0 1 N N N 35.171 -11.151 -24.590 -1.082 2.871  -0.733 H1  JJE 36 
JJE H2  H2  H  0 1 N N N 34.208 -12.896 -24.272 -1.985 1.571  0.071  H2  JJE 37 
JJE H3  H3  H  0 1 N N N 32.350 -5.277  -19.556 6.841  0.594  1.664  H3  JJE 38 
JJE H4  H4  H  0 1 N N N 31.071 -3.833  -21.088 8.237  -1.042 0.468  H4  JJE 39 
JJE H5  H5  H  0 1 N N N 30.299 -4.738  -23.249 7.186  -2.845 -0.835 H5  JJE 40 
JJE H6  H6  H  0 1 N N N 32.856 -8.918  -23.101 2.579  -2.273 0.226  H6  JJE 41 
JJE H7  H7  H  0 1 N N N 33.558 -11.932 -26.316 -1.469 4.425  1.161  H7  JJE 42 
JJE H8  H8  H  0 1 N N N 33.160 -10.227 -26.718 -1.387 2.738  1.725  H8  JJE 43 
JJE H9  H9  H  0 1 N N N 34.808 -10.865 -27.041 0.005  3.822  1.956  H9  JJE 44 
JJE H10 H10 H  0 1 N N N 31.648 -12.035 -20.204 0.766  -2.536 0.226  H10 JJE 45 
JJE H11 H11 H  0 1 N N N 36.558 -18.256 -22.938 -7.473 -0.386 -0.913 H11 JJE 46 
JJE H12 H12 H  0 1 N N N 36.416 -17.647 -21.254 -6.431 -0.225 -2.347 H12 JJE 47 
JJE H13 H13 H  0 1 N N N 35.526 -19.955 -21.453 -6.080 -2.680 -2.366 H13 JJE 48 
JJE H14 H14 H  0 1 N N N 34.224 -18.794 -21.025 -7.122 -2.841 -0.932 H14 JJE 49 
JJE H15 H15 H  0 1 N N N 34.367 -19.403 -22.708 -7.811 -2.282 -2.475 H15 JJE 50 
JJE H16 H16 H  0 1 N N N 36.074 -17.516 -25.255 -7.323 -0.133 1.495  H16 JJE 51 
JJE H17 H17 H  0 1 N N N 34.538 -16.945 -25.992 -7.196 -1.906 1.399  H17 JJE 52 
JJE H18 H18 H  0 1 N N N 34.623 -19.228 -25.752 -7.013 -1.121 3.648  H18 JJE 53 
# 
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 
JJE C3  C8  SING N N 1  
JJE F6  C7  SING N N 2  
JJE F4  C7  SING N N 3  
JJE C34 O33 SING N N 4  
JJE C34 C29 SING N N 5  
JJE C7  C8  SING N N 6  
JJE C7  F5  SING N N 7  
JJE C8  O14 SING N N 8  
JJE CL  C23 SING N N 9  
JJE O14 C16 SING N N 10 
JJE C29 N30 DOUB N N 11 
JJE C29 N28 SING N N 12 
JJE N30 N26 SING N N 13 
JJE C13 C16 DOUB Y N 14 
JJE C13 C12 SING Y N 15 
JJE C16 C15 SING Y N 16 
JJE C23 C22 DOUB Y N 17 
JJE C23 C18 SING Y N 18 
JJE N26 C12 SING N N 19 
JJE N26 C27 SING N N 20 
JJE N28 C32 SING N N 21 
JJE N28 C27 SING N N 22 
JJE C22 C21 SING Y N 23 
JJE C12 C11 DOUB Y N 24 
JJE N17 C18 SING N N 25 
JJE N17 C1  SING N N 26 
JJE C32 C35 SING N N 27 
JJE C18 C19 DOUB Y N 28 
JJE C15 C1  SING N N 29 
JJE C15 C9  DOUB Y N 30 
JJE C27 O31 DOUB N N 31 
JJE C1  O2  DOUB N N 32 
JJE C21 C20 DOUB Y N 33 
JJE C11 C9  SING Y N 34 
JJE C11 F10 SING N N 35 
JJE C19 C20 SING Y N 36 
JJE C19 F25 SING N N 37 
JJE C8  H1  SING N N 38 
JJE C13 H2  SING N N 39 
JJE C20 H3  SING N N 40 
JJE C21 H4  SING N N 41 
JJE C22 H5  SING N N 42 
JJE N17 H6  SING N N 43 
JJE C3  H7  SING N N 44 
JJE C3  H8  SING N N 45 
JJE C3  H9  SING N N 46 
JJE C9  H10 SING N N 47 
JJE C32 H11 SING N N 48 
JJE C32 H12 SING N N 49 
JJE C35 H13 SING N N 50 
JJE C35 H14 SING N N 51 
JJE C35 H15 SING N N 52 
JJE C34 H16 SING N N 53 
JJE C34 H17 SING N N 54 
JJE O33 H18 SING N N 55 
# 
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 
JJE InChI            InChI                1.03  "InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1" 
JJE InChIKey         InChI                1.03  KNVJMHHAXCPZHF-JTQLQIEISA-N                                                                                                                                                      
JJE SMILES_CANONICAL CACTVS               3.385 "CCN1C(=NN(C1=O)c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO"                                                                                                           
JJE SMILES           CACTVS               3.385 "CCN1C(=NN(C1=O)c2cc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO"                                                                                                             
JJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)O[C@@H](C)C(F)(F)F)CO"                                                                                                           
JJE SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)OC(C)C(F)(F)F)CO"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           JJE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-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 
JJE "Create component" 2019-02-27 EBI  
JJE "Initial release"  2019-06-05 RCSB 
JJE "Modify synonyms"  2019-09-04 EBI  
JJE "Modify synonyms"  2020-01-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      JJE 
_pdbx_chem_comp_synonyms.name         "BAY 2402234" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
