data_R8C # _chem_comp.id R8C _chem_comp.name "2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 F4 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-09 _chem_comp.pdbx_modified_date 2017-02-10 _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 457.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R8C _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 5G5W _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 R8C C1 C1 C 0 1 N N N -1.111 -36.051 -10.973 -2.716 2.721 -0.410 C1 R8C 1 R8C C2 C2 C 0 1 N N S -0.338 -37.232 -11.559 -3.028 1.241 -0.637 C2 R8C 2 R8C C4 C4 C 0 1 N N R -0.331 -38.444 -10.616 -1.791 0.403 -0.307 C4 R8C 3 R8C C6 C6 C 0 1 Y N N 0.373 -39.648 -11.203 -2.099 -1.056 -0.529 C6 R8C 4 R8C C7 C7 C 0 1 Y N N 1.767 -39.747 -11.178 -2.509 -1.845 0.529 C7 R8C 5 R8C C8 C8 C 0 1 Y N N 2.414 -40.850 -11.735 -2.791 -3.183 0.325 C8 R8C 6 R8C C9 C9 C 0 1 Y N N 1.658 -41.875 -12.287 -2.662 -3.732 -0.938 C9 R8C 7 R8C C10 C10 C 0 1 Y N N 0.264 -41.804 -12.277 -2.252 -2.942 -1.996 C10 R8C 8 R8C C11 C11 C 0 1 Y N N -0.385 -40.679 -11.760 -1.976 -1.603 -1.793 C11 R8C 9 R8C O12 O12 O 0 1 N N N 0.348 -38.067 -9.414 -0.710 0.796 -1.154 O12 R8C 10 R8C C13 C13 C 0 1 Y N N 0.246 -38.803 -8.276 0.549 0.557 -0.698 C13 R8C 11 R8C C14 C14 C 0 1 Y N N 1.383 -38.875 -7.448 1.647 1.022 -1.420 C14 R8C 12 R8C C15 C15 C 0 1 Y N N 1.321 -39.517 -6.245 2.920 0.793 -0.981 C15 R8C 13 R8C C16 C16 C 0 1 Y N N 0.107 -40.083 -5.818 3.134 0.089 0.200 C16 R8C 14 R8C C17 C17 C 0 1 Y N N -1.040 -40.010 -6.648 2.032 -0.385 0.937 C17 R8C 15 R8C C18 C18 C 0 1 Y N N -0.969 -39.345 -7.883 0.733 -0.139 0.478 C18 R8C 16 R8C C19 C19 C 0 1 Y N N -2.104 -40.707 -5.947 2.581 -1.071 2.103 C19 R8C 17 R8C N20 N20 N 0 1 Y N N -1.628 -41.136 -4.811 3.880 -0.995 2.036 N20 R8C 18 R8C N21 N21 N 0 1 Y N N -0.279 -40.803 -4.699 4.261 -0.293 0.888 N21 R8C 19 R8C C22 C22 C 0 1 Y N N 0.499 -41.093 -3.568 5.580 -0.023 0.500 C22 R8C 20 R8C C23 C23 C 0 1 Y N N 0.437 -42.373 -3.006 6.549 0.230 1.462 C23 R8C 21 R8C C24 C24 C 0 1 Y N N 1.150 -42.666 -1.847 7.849 0.496 1.078 C24 R8C 22 R8C C25 C25 C 0 1 Y N N 1.906 -41.660 -1.261 8.186 0.511 -0.265 C25 R8C 23 R8C C26 C26 C 0 1 Y N N 1.962 -40.372 -1.803 7.221 0.259 -1.226 C26 R8C 24 R8C C27 C27 C 0 1 Y N N 1.248 -40.074 -2.952 5.922 -0.014 -0.846 C27 R8C 25 R8C F28 F28 F 0 1 N N N 2.610 -41.930 -0.149 9.458 0.772 -0.638 F28 R8C 26 R8C N29 N29 N 0 1 N N N -0.928 -37.618 -12.843 -4.137 0.837 0.232 N29 R8C 27 R8C C30 C30 C 0 1 N N N -0.190 -37.715 -13.970 -5.410 1.034 -0.166 C30 R8C 28 R8C O31 O31 O 0 1 N N N 1.019 -37.480 -13.988 -5.637 1.544 -1.242 O31 R8C 29 R8C C32 C32 C 0 1 N N N -0.867 -38.185 -15.242 -6.550 0.619 0.727 C32 R8C 30 R8C F33 F33 F 0 1 N N N -0.610 -37.293 -16.258 -6.479 -0.758 0.966 F33 R8C 31 R8C F34 F34 F 0 1 N N N -0.336 -39.424 -15.573 -6.466 1.308 1.942 F34 R8C 32 R8C F35 F35 F 0 1 N N N -2.245 -38.322 -15.135 -7.765 0.922 0.103 F35 R8C 33 R8C H1 H1 H 0 1 N N N -0.666 -35.763 -10.009 -2.437 2.879 0.632 H1 R8C 34 R8C H1A H1A H 0 1 N N N -1.062 -35.200 -11.668 -1.890 3.021 -1.056 H1A R8C 35 R8C H1B H1B H 0 1 N N N -2.161 -36.340 -10.820 -3.597 3.319 -0.645 H1B R8C 36 R8C H2 H2 H 0 1 N N N 0.703 -36.917 -11.721 -3.306 1.083 -1.678 H2 R8C 37 R8C H4 H4 H 0 1 N N N -1.372 -38.717 -10.389 -1.513 0.560 0.735 H4 R8C 38 R8C H7 H7 H 0 1 N N N 2.350 -38.960 -10.722 -2.609 -1.416 1.515 H7 R8C 39 R8C H8 H8 H 0 1 N N N 3.493 -40.906 -11.737 -3.111 -3.800 1.151 H8 R8C 40 R8C H9 H9 H 0 1 N N N 2.150 -42.730 -12.726 -2.882 -4.777 -1.097 H9 R8C 41 R8C H10 H10 H 0 1 N N N -0.317 -42.624 -12.672 -2.151 -3.371 -2.982 H10 R8C 42 R8C H11 H11 H 0 1 N N N -1.462 -40.608 -11.791 -1.656 -0.986 -2.620 H11 R8C 43 R8C H14 H14 H 0 1 N N N 2.309 -38.420 -7.767 1.490 1.569 -2.338 H14 R8C 44 R8C H15 H15 H 0 1 N N N 2.201 -39.590 -5.624 3.761 1.159 -1.550 H15 R8C 45 R8C H18 H18 H 0 1 N N N -1.842 -39.257 -8.513 -0.119 -0.495 1.038 H18 R8C 46 R8C H19 H19 H 0 1 N N N -3.114 -40.846 -6.304 2.011 -1.556 2.882 H19 R8C 47 R8C H23 H23 H 0 1 N N N -0.167 -43.137 -3.474 6.287 0.219 2.510 H23 R8C 48 R8C H24 H24 H 0 1 N N N 1.116 -43.654 -1.413 8.603 0.693 1.826 H24 R8C 49 R8C H26 H26 H 0 1 N N N 2.561 -39.610 -1.326 7.486 0.271 -2.273 H26 R8C 50 R8C H27 H27 H 0 1 N N N 1.266 -39.077 -3.367 5.170 -0.215 -1.595 H27 R8C 51 R8C HN29 HN29 H 0 0 N N N -1.907 -37.816 -12.886 -3.955 0.429 1.093 HN29 R8C 52 # 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 R8C C2 C1 SING N N 1 R8C C1 H1 SING N N 2 R8C C1 H1A SING N N 3 R8C C1 H1B SING N N 4 R8C N29 C2 SING N N 5 R8C C2 C4 SING N N 6 R8C C2 H2 SING N N 7 R8C C6 C4 SING N N 8 R8C C4 O12 SING N N 9 R8C C4 H4 SING N N 10 R8C C11 C6 DOUB Y N 11 R8C C6 C7 SING Y N 12 R8C C8 C7 DOUB Y N 13 R8C C7 H7 SING N N 14 R8C C9 C8 SING Y N 15 R8C C8 H8 SING N N 16 R8C C9 C10 DOUB Y N 17 R8C C9 H9 SING N N 18 R8C C10 C11 SING Y N 19 R8C C10 H10 SING N N 20 R8C C11 H11 SING N N 21 R8C O12 C13 SING N N 22 R8C C13 C18 DOUB Y N 23 R8C C13 C14 SING Y N 24 R8C C14 C15 DOUB Y N 25 R8C C14 H14 SING N N 26 R8C C15 C16 SING Y N 27 R8C C15 H15 SING N N 28 R8C C17 C16 DOUB Y N 29 R8C C16 N21 SING Y N 30 R8C C18 C17 SING Y N 31 R8C C17 C19 SING Y N 32 R8C C18 H18 SING N N 33 R8C C19 N20 DOUB Y N 34 R8C C19 H19 SING N N 35 R8C N20 N21 SING Y N 36 R8C N21 C22 SING N N 37 R8C C22 C23 DOUB Y N 38 R8C C22 C27 SING Y N 39 R8C C23 C24 SING Y N 40 R8C C23 H23 SING N N 41 R8C C24 C25 DOUB Y N 42 R8C C24 H24 SING N N 43 R8C C26 C25 SING Y N 44 R8C C25 F28 SING N N 45 R8C C27 C26 DOUB Y N 46 R8C C26 H26 SING N N 47 R8C C27 H27 SING N N 48 R8C C30 N29 SING N N 49 R8C N29 HN29 SING N N 50 R8C C32 C30 SING N N 51 R8C O31 C30 DOUB N N 52 R8C F33 C32 SING N N 53 R8C F34 C32 SING N N 54 R8C C32 F35 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 R8C SMILES ACDLabs 12.01 "CC(C(Oc1cc2c(cc1)n(nc2)c3ccc(F)cc3)c4ccccc4)NC(=O)C(F)(F)F" R8C InChI InChI 1.03 "InChI=1S/C24H19F4N3O2/c1-15(30-23(32)24(26,27)28)22(16-5-3-2-4-6-16)33-20-11-12-21-17(13-20)14-29-31(21)19-9-7-18(25)8-10-19/h2-15,22H,1H3,(H,30,32)/t15-,22-/m0/s1" R8C InChIKey InChI 1.03 UITKQZZSZUEHEA-NYHFZMIOSA-N R8C SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4" R8C SMILES CACTVS 3.385 "C[CH](NC(=O)C(F)(F)F)[CH](Oc1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4" R8C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F" R8C SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(c1ccccc1)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 R8C "SYSTEMATIC NAME" ACDLabs 12.01 "2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide" R8C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,2,2-tris(fluoranyl)-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenyl-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 R8C "Create component" 2016-06-09 EBI R8C "Initial release" 2017-02-15 RCSB #