data_5KH # _chem_comp.id 5KH _chem_comp.name "N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-12 _chem_comp.pdbx_modified_date 2015-10-16 _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 452.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KH _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 5E74 _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 5KH C14 C1 C 0 1 Y N N -32.264 -10.660 -5.180 -3.470 -1.507 -1.208 C14 5KH 1 5KH C15 C2 C 0 1 Y N N -31.150 -10.168 -4.512 -2.138 -1.149 -1.236 C15 5KH 2 5KH C16 C3 C 0 1 N N N -34.912 -10.289 -2.468 -5.115 1.699 -0.070 C16 5KH 3 5KH C10 C4 C 0 1 Y N N -31.267 -9.714 -3.203 -1.760 0.148 -0.883 C10 5KH 4 5KH C11 C5 C 0 1 Y N N -32.502 -9.762 -2.583 -2.734 1.073 -0.504 C11 5KH 5 5KH C12 C6 C 0 1 Y N N -33.609 -10.258 -3.235 -4.062 0.702 -0.480 C12 5KH 6 5KH C13 C7 C 0 1 Y N N -33.497 -10.709 -4.544 -4.430 -0.585 -0.831 C13 5KH 7 5KH C01 C8 C 0 1 N N N -24.731 -11.076 0.336 5.306 -0.215 -2.777 C01 5KH 8 5KH C02 C9 C 0 1 N N N -25.212 -9.689 0.704 5.236 0.479 -1.442 C02 5KH 9 5KH O03 O1 O 0 1 N N N -24.480 -8.934 1.293 6.226 1.004 -0.979 O03 5KH 10 5KH N04 N1 N 0 1 Y N N -26.516 -9.287 0.338 4.073 0.516 -0.762 N04 5KH 11 5KH C05 C10 C 0 1 Y N N -27.351 -10.067 -0.328 2.889 -0.049 -1.184 C05 5KH 12 5KH C06 C11 C 0 1 Y N N -28.526 -9.360 -0.526 1.929 0.167 -0.266 C06 5KH 13 5KH N07 N2 N 0 1 N N N -29.659 -9.833 -1.222 0.593 -0.256 -0.341 N07 5KH 14 5KH C08 C12 C 0 1 N N N -30.060 -9.194 -2.444 -0.335 0.539 -0.910 C08 5KH 15 5KH O09 O2 O 0 1 N N N -29.428 -8.258 -2.895 0.000 1.577 -1.447 O09 5KH 16 5KH F17 F1 F 0 1 N N N -35.709 -11.255 -2.948 -6.186 1.028 0.529 F17 5KH 17 5KH F18 F2 F 0 1 N N N -35.516 -9.095 -2.543 -4.566 2.608 0.841 F18 5KH 18 5KH F19 F3 F 0 1 N N N -34.626 -10.559 -1.185 -5.569 2.388 -1.200 F19 5KH 19 5KH C20 C13 C 0 1 Y N N -30.414 -10.924 -0.749 0.224 -1.502 0.177 C20 5KH 20 5KH C21 C14 C 0 1 Y N N -30.349 -12.161 -1.389 0.352 -2.645 -0.603 C21 5KH 21 5KH C22 C15 C 0 1 N N N -29.424 -12.400 -2.581 0.890 -2.542 -2.008 C22 5KH 22 5KH C23 C16 C 0 1 Y N N -31.136 -13.202 -0.915 -0.011 -3.875 -0.092 C23 5KH 23 5KH C24 C17 C 0 1 Y N N -31.985 -13.007 0.165 -0.504 -3.974 1.195 C24 5KH 24 5KH C25 C18 C 0 1 Y N N -32.057 -11.769 0.781 -0.635 -2.836 1.979 C25 5KH 25 5KH C26 C19 C 0 1 Y N N -31.273 -10.727 0.323 -0.266 -1.600 1.472 C26 5KH 26 5KH O27 O3 O 0 1 N N N -32.919 -11.576 1.876 -1.121 -2.934 3.244 O27 5KH 27 5KH C28 C20 C 0 1 Y N N -28.360 -8.065 0.067 2.545 0.930 0.830 C28 5KH 28 5KH C29 C21 C 0 1 Y N N -27.087 -8.059 0.597 3.889 1.122 0.469 C29 5KH 29 5KH C30 C22 C 0 1 Y N N -26.607 -6.902 1.270 4.734 1.817 1.324 C30 5KH 30 5KH C31 C23 C 0 1 Y N N -27.424 -5.783 1.397 4.249 2.318 2.514 C31 5KH 31 5KH C32 C24 C 0 1 Y N N -28.712 -5.790 0.855 2.921 2.134 2.868 C32 5KH 32 5KH C33 C25 C 0 1 Y N N -29.187 -6.921 0.194 2.068 1.441 2.037 C33 5KH 33 5KH H1 H1 H 0 1 N N N -32.171 -11.006 -6.199 -3.764 -2.509 -1.486 H1 5KH 34 5KH H2 H2 H 0 1 N N N -30.192 -10.138 -5.010 -1.390 -1.870 -1.531 H2 5KH 35 5KH H3 H3 H 0 1 N N N -32.600 -9.404 -1.569 -2.448 2.078 -0.229 H3 5KH 36 5KH H4 H4 H 0 1 N N N -34.362 -11.095 -5.063 -5.471 -0.871 -0.811 H4 5KH 37 5KH H5 H5 H 0 1 N N N -23.697 -11.211 0.686 5.570 -1.263 -2.629 H5 5KH 38 5KH H6 H6 H 0 1 N N N -25.380 -11.827 0.811 4.337 -0.151 -3.272 H6 5KH 39 5KH H7 H7 H 0 1 N N N -24.767 -11.199 -0.757 6.063 0.266 -3.398 H7 5KH 40 5KH H8 H8 H 0 1 N N N -27.152 -11.076 -0.659 2.752 -0.585 -2.112 H8 5KH 41 5KH H9 H9 H 0 1 N N N -29.960 -12.170 -3.514 0.064 -2.382 -2.701 H9 5KH 42 5KH H10 H10 H 0 1 N N N -28.541 -11.750 -2.496 1.584 -1.704 -2.070 H10 5KH 43 5KH H11 H11 H 0 1 N N N -29.104 -13.452 -2.592 1.409 -3.464 -2.267 H11 5KH 44 5KH H12 H12 H 0 1 N N N -31.087 -14.171 -1.390 0.089 -4.762 -0.700 H12 5KH 45 5KH H13 H13 H 0 1 N N N -32.592 -13.824 0.527 -0.788 -4.937 1.592 H13 5KH 46 5KH H14 H14 H 0 1 N N N -31.329 -9.759 0.799 -0.363 -0.714 2.082 H14 5KH 47 5KH H15 H15 H 0 1 N N N -32.850 -10.679 2.180 -0.441 -3.079 3.916 H15 5KH 48 5KH H16 H16 H 0 1 N N N -25.609 -6.892 1.682 5.770 1.965 1.058 H16 5KH 49 5KH H17 H17 H 0 1 N N N -27.062 -4.907 1.915 4.910 2.857 3.176 H17 5KH 50 5KH H18 H18 H 0 1 N N N -29.341 -4.917 0.949 2.554 2.531 3.803 H18 5KH 51 5KH H19 H19 H 0 1 N N N -30.184 -6.926 -0.221 1.036 1.295 2.318 H19 5KH 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 5KH C14 C13 DOUB Y N 1 5KH C14 C15 SING Y N 2 5KH C13 C12 SING Y N 3 5KH C15 C10 DOUB Y N 4 5KH C12 C11 DOUB Y N 5 5KH C12 C16 SING N N 6 5KH C10 C11 SING Y N 7 5KH C10 C08 SING N N 8 5KH F17 C16 SING N N 9 5KH O09 C08 DOUB N N 10 5KH C22 C21 SING N N 11 5KH F18 C16 SING N N 12 5KH C16 F19 SING N N 13 5KH C08 N07 SING N N 14 5KH C21 C23 DOUB Y N 15 5KH C21 C20 SING Y N 16 5KH N07 C20 SING N N 17 5KH N07 C06 SING N N 18 5KH C23 C24 SING Y N 19 5KH C20 C26 DOUB Y N 20 5KH C06 C05 DOUB Y N 21 5KH C06 C28 SING Y N 22 5KH C05 N04 SING Y N 23 5KH C28 C33 DOUB Y N 24 5KH C28 C29 SING Y N 25 5KH C24 C25 DOUB Y N 26 5KH C33 C32 SING Y N 27 5KH C26 C25 SING Y N 28 5KH C01 C02 SING N N 29 5KH N04 C29 SING Y N 30 5KH N04 C02 SING N N 31 5KH C29 C30 DOUB Y N 32 5KH C02 O03 DOUB N N 33 5KH C25 O27 SING N N 34 5KH C32 C31 DOUB Y N 35 5KH C30 C31 SING Y N 36 5KH C14 H1 SING N N 37 5KH C15 H2 SING N N 38 5KH C11 H3 SING N N 39 5KH C13 H4 SING N N 40 5KH C01 H5 SING N N 41 5KH C01 H6 SING N N 42 5KH C01 H7 SING N N 43 5KH C05 H8 SING N N 44 5KH C22 H9 SING N N 45 5KH C22 H10 SING N N 46 5KH C22 H11 SING N N 47 5KH C23 H12 SING N N 48 5KH C24 H13 SING N N 49 5KH C26 H14 SING N N 50 5KH O27 H15 SING N N 51 5KH C30 H16 SING N N 52 5KH C31 H17 SING N N 53 5KH C32 H18 SING N N 54 5KH C33 H19 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 5KH SMILES ACDLabs 12.01 "c1cc(C(F)(F)F)cc(c1)C(N(c2cn(C(C)=O)c3c2cccc3)c4cc(ccc4C)O)=O" 5KH InChI InChI 1.03 "InChI=1S/C25H19F3N2O3/c1-15-10-11-19(32)13-22(15)30(24(33)17-6-5-7-18(12-17)25(26,27)28)23-14-29(16(2)31)21-9-4-3-8-20(21)23/h3-14,32H,1-2H3" 5KH InChIKey InChI 1.03 GRQZQCNAGDASPY-UHFFFAOYSA-N 5KH SMILES_CANONICAL CACTVS 3.385 "CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14" 5KH SMILES CACTVS 3.385 "CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14" 5KH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O" 5KH SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O" # 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 5KH "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide" 5KH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1-ethanoylindol-3-yl)-N-(2-methyl-5-oxidanyl-phenyl)-3-(trifluoromethyl)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 5KH "Create component" 2015-10-12 EBI 5KH "Initial release" 2015-10-21 RCSB #