data_8W8 # _chem_comp.id 8W8 _chem_comp.name "2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H21 F4 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-16 _chem_comp.pdbx_modified_date 2017-09-29 _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 487.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8W8 _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 5NFT _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 8W8 C1 C1 C 0 1 Y N N 2.176 -41.340 -11.772 3.790 -2.944 1.256 C1 8W8 1 8W8 C2 C2 C 0 1 Y N N 1.595 -40.230 -11.187 2.767 -2.020 1.372 C2 8W8 2 8W8 C3 C3 C 0 1 Y N N 1.270 -39.768 -6.247 -3.304 -0.765 0.919 C3 8W8 3 8W8 C7 C4 C 0 1 Y N N 1.287 -39.158 -7.486 -2.036 -1.044 1.340 C7 8W8 4 8W8 C8 C5 C 0 1 Y N N 1.813 -40.616 -1.836 -7.535 -1.434 0.171 C8 8W8 5 8W8 C9 C6 C 0 1 Y N N 1.026 -42.896 -1.917 -8.280 0.805 -0.264 C9 8W8 6 8W8 C10 C7 C 0 1 Y N N -1.013 -39.707 -7.973 -1.115 0.512 -0.246 C10 8W8 7 8W8 C11 C8 C 0 1 Y N N -0.548 -40.906 -11.999 3.298 -1.150 -0.794 C11 8W8 8 8W8 C12 C9 C 0 1 Y N N -2.043 -41.042 -6.028 -2.954 1.715 -1.694 C12 8W8 9 8W8 C13 C10 C 0 1 Y N N -1.043 -40.342 -6.741 -2.410 0.812 -0.685 C13 8W8 10 8W8 C14 C11 C 0 1 Y N N 0.229 -40.003 -11.292 2.522 -1.124 0.348 C14 8W8 11 8W8 C15 C12 C 0 1 Y N N 0.067 -40.356 -5.908 -3.513 0.161 -0.099 C15 8W8 12 8W8 C16 C13 C 0 1 Y N N 0.410 -41.320 -3.617 -5.953 0.257 -0.451 C16 8W8 13 8W8 C19 C14 C 0 1 Y N N 1.757 -41.894 -1.313 -8.558 -0.504 0.092 C19 8W8 14 8W8 C20 C15 C 0 1 N N N -0.118 -37.879 -13.985 4.281 1.246 0.676 C20 8W8 15 8W8 C21 C16 C 0 1 N N N -1.078 -36.384 -10.935 0.780 2.130 1.366 C21 8W8 16 8W8 C22 C17 C 0 1 N N N -0.111 -43.939 -13.918 6.139 -3.072 -2.082 C22 8W8 17 8W8 C24 C18 C 0 1 N N S -0.394 -37.587 -11.560 1.913 1.110 1.234 C24 8W8 18 8W8 N26 N1 N 0 1 Y N N -1.608 -41.458 -4.837 -4.250 1.577 -1.697 N26 8W8 19 8W8 C4 C19 C 0 1 Y N N 1.136 -40.321 -2.999 -6.234 -1.056 -0.100 C4 8W8 20 8W8 C5 C20 C 0 1 Y N N 0.348 -42.594 -3.085 -6.982 1.186 -0.540 C5 8W8 21 8W8 C6 C21 C 0 1 Y N N 1.396 -42.236 -12.480 4.573 -2.969 0.118 C6 8W8 22 8W8 C17 C22 C 0 1 Y N N 0.190 -39.127 -8.326 -0.937 -0.410 0.764 C17 8W8 23 8W8 C18 C23 C 0 1 Y N N 0.035 -42.010 -12.600 4.332 -2.068 -0.908 C18 8W8 24 8W8 C23 C24 C 0 1 N N R -0.412 -38.804 -10.640 1.406 -0.119 0.478 C23 8W8 25 8W8 C25 C25 C 0 1 N N N -0.778 -38.345 -15.247 5.428 1.864 -0.081 C25 8W8 26 8W8 N27 N2 N 0 1 Y N N -0.328 -41.045 -4.782 -4.635 0.642 -0.731 N27 8W8 27 8W8 N28 N3 N 0 1 N N N -0.951 -37.845 -12.882 3.028 1.711 0.499 N28 8W8 28 8W8 O29 O1 O 0 1 N N N 1.069 -37.587 -13.999 4.484 0.330 1.444 O29 8W8 29 8W8 O30 O2 O 0 1 N N N -0.818 -42.861 -13.304 5.101 -2.092 -2.029 O30 8W8 30 8W8 O31 O3 O 0 1 N N N 0.376 -38.417 -9.517 0.318 -0.706 1.195 O31 8W8 31 8W8 F32 F1 F 0 1 N N N 2.430 -42.152 -0.183 -9.829 -0.874 0.362 F32 8W8 32 8W8 F33 F2 F 0 1 N N N -0.332 -39.579 -15.599 5.208 1.726 -1.456 F33 8W8 33 8W8 F34 F3 F 0 1 N N N -0.436 -37.553 -16.286 5.523 3.222 0.243 F34 8W8 34 8W8 F35 F4 F 0 1 N N N -2.142 -38.373 -15.204 6.619 1.217 0.268 F35 8W8 35 8W8 H1 H1 H 0 1 N N N 3.239 -41.507 -11.676 3.979 -3.642 2.058 H1 8W8 36 8W8 H2 H2 H 0 1 N N N 2.211 -39.531 -10.642 2.158 -1.999 2.264 H2 8W8 37 8W8 H3 H3 H 0 1 N N N 2.130 -39.784 -5.594 -4.146 -1.268 1.371 H3 8W8 38 8W8 H4 H4 H 0 1 N N N 2.200 -38.683 -7.814 -1.882 -1.764 2.130 H4 8W8 39 8W8 H5 H5 H 0 1 N N N 2.386 -39.850 -1.334 -7.753 -2.455 0.449 H5 8W8 40 8W8 H6 H6 H 0 1 N N N 0.984 -43.887 -1.491 -9.079 1.529 -0.325 H6 8W8 41 8W8 H7 H7 H 0 1 N N N -1.878 -39.668 -8.618 -0.262 1.006 -0.689 H7 8W8 42 8W8 H8 H8 H 0 1 N N N -1.613 -40.749 -12.082 3.106 -0.450 -1.594 H8 8W8 43 8W8 H9 H9 H 0 1 N N N -3.040 -41.219 -6.403 -2.383 2.370 -2.335 H9 8W8 44 8W8 H10 H10 H 0 1 N N N -0.652 -36.196 -9.938 -0.050 1.683 1.913 H10 8W8 45 8W8 H11 H11 H 0 1 N N N -0.922 -35.501 -11.573 1.141 3.006 1.905 H11 8W8 46 8W8 H12 H12 H 0 1 N N N -2.156 -36.583 -10.842 0.442 2.428 0.373 H12 8W8 47 8W8 H13 H13 H 0 1 N N N -0.820 -44.582 -14.460 6.675 -2.982 -3.027 H13 8W8 48 8W8 H14 H14 H 0 1 N N N 0.631 -43.536 -14.623 6.832 -2.913 -1.256 H14 8W8 49 8W8 H15 H15 H 0 1 N N N 0.401 -44.529 -13.144 5.703 -4.068 -2.005 H15 8W8 50 8W8 H16 H16 H 0 1 N N N 0.662 -37.313 -11.697 2.251 0.812 2.227 H16 8W8 51 8W8 H17 H17 H 0 1 N N N 1.172 -39.327 -3.420 -5.437 -1.782 -0.038 H17 8W8 52 8W8 H18 H18 H 0 1 N N N -0.232 -43.357 -3.583 -6.765 2.208 -0.814 H18 8W8 53 8W8 H19 H19 H 0 1 N N N 1.845 -43.106 -12.936 5.372 -3.691 0.028 H19 8W8 54 8W8 H20 H20 H 0 1 N N N -1.446 -39.038 -10.345 1.068 0.178 -0.515 H20 8W8 55 8W8 H21 H21 H 0 1 N N N -1.933 -37.997 -12.991 2.865 2.443 -0.116 H21 8W8 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 8W8 F34 C25 SING N N 1 8W8 F33 C25 SING N N 2 8W8 C25 F35 SING N N 3 8W8 C25 C20 SING N N 4 8W8 O29 C20 DOUB N N 5 8W8 C20 N28 SING N N 6 8W8 C22 O30 SING N N 7 8W8 O30 C18 SING N N 8 8W8 N28 C24 SING N N 9 8W8 C18 C6 DOUB Y N 10 8W8 C18 C11 SING Y N 11 8W8 C6 C1 SING Y N 12 8W8 C11 C14 DOUB Y N 13 8W8 C1 C2 DOUB Y N 14 8W8 C24 C21 SING N N 15 8W8 C24 C23 SING N N 16 8W8 C14 C2 SING Y N 17 8W8 C14 C23 SING N N 18 8W8 C23 O31 SING N N 19 8W8 O31 C17 SING N N 20 8W8 C17 C10 DOUB Y N 21 8W8 C17 C7 SING Y N 22 8W8 C10 C13 SING Y N 23 8W8 C7 C3 DOUB Y N 24 8W8 C13 C12 SING Y N 25 8W8 C13 C15 DOUB Y N 26 8W8 C3 C15 SING Y N 27 8W8 C12 N26 DOUB Y N 28 8W8 C15 N27 SING Y N 29 8W8 N26 N27 SING Y N 30 8W8 N27 C16 SING N N 31 8W8 C16 C5 DOUB Y N 32 8W8 C16 C4 SING Y N 33 8W8 C5 C9 SING Y N 34 8W8 C4 C8 DOUB Y N 35 8W8 C9 C19 DOUB Y N 36 8W8 C8 C19 SING Y N 37 8W8 C19 F32 SING N N 38 8W8 C1 H1 SING N N 39 8W8 C2 H2 SING N N 40 8W8 C3 H3 SING N N 41 8W8 C7 H4 SING N N 42 8W8 C8 H5 SING N N 43 8W8 C9 H6 SING N N 44 8W8 C10 H7 SING N N 45 8W8 C11 H8 SING N N 46 8W8 C12 H9 SING N N 47 8W8 C21 H10 SING N N 48 8W8 C21 H11 SING N N 49 8W8 C21 H12 SING N N 50 8W8 C22 H13 SING N N 51 8W8 C22 H14 SING N N 52 8W8 C22 H15 SING N N 53 8W8 C24 H16 SING N N 54 8W8 C4 H17 SING N N 55 8W8 C5 H18 SING N N 56 8W8 C6 H19 SING N N 57 8W8 C23 H20 SING N N 58 8W8 N28 H21 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 8W8 InChI InChI 1.03 "InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1" 8W8 InChIKey InChI 1.03 FCNQMDSJHADDFT-WNSKOXEYSA-N 8W8 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C(F)(F)F" 8W8 SMILES CACTVS 3.385 "COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F" 8W8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]([C@@H](c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F" 8W8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)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 8W8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]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 8W8 "Create component" 2017-03-16 EBI 8W8 "Initial release" 2017-10-04 RCSB #