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 ? #