data_KLI # _chem_comp.id KLI _chem_comp.name "3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H26 F5 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-02 _chem_comp.pdbx_modified_date 2011-12-16 _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 595.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLI _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 3UDL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 KLI N01 N01 N 0 1 N N N 52.875 59.248 211.844 -0.138 0.047 1.003 N01 KLI 1 KLI N02 N02 N 0 1 Y N N 49.568 57.882 214.060 4.393 -0.195 -0.842 N02 KLI 2 KLI N03 N03 N 0 1 Y N N 48.089 59.218 212.929 3.806 -1.619 0.647 N03 KLI 3 KLI N04 N04 N 0 1 N N N 55.290 62.664 209.213 -3.508 3.260 -0.192 N04 KLI 4 KLI N05 N05 N 0 1 N N N 57.669 63.707 208.002 -6.118 3.401 0.938 N05 KLI 5 KLI C06 C06 C 0 1 Y N N 52.893 62.951 209.763 -1.340 3.336 -1.249 C06 KLI 6 KLI C07 C07 C 0 1 Y N N 54.100 62.203 209.828 -2.223 2.745 -0.341 C07 KLI 7 KLI C08 C08 C 0 1 Y N N 54.086 60.972 210.527 -1.830 1.650 0.411 C08 KLI 8 KLI C09 C09 C 0 1 Y N N 52.913 60.478 211.150 -0.547 1.135 0.263 C09 KLI 9 KLI C10 C10 C 0 1 Y N N 51.720 61.245 211.075 0.334 1.738 -0.653 C10 KLI 10 KLI C11 C11 C 0 1 Y N N 51.724 62.476 210.381 -0.076 2.841 -1.405 C11 KLI 11 KLI C12 C12 C 0 1 N N N 51.697 58.814 212.445 1.095 -0.479 0.896 C12 KLI 12 KLI C13 C13 C 0 1 N N N 50.511 59.461 212.430 2.031 0.023 0.042 C13 KLI 13 KLI C14 C14 C 0 1 N N N 50.457 60.770 211.723 1.688 1.179 -0.797 C14 KLI 14 KLI C15 C15 C 0 1 Y N N 49.354 58.856 213.132 3.377 -0.591 -0.041 C15 KLI 15 KLI C16 C16 C 0 1 Y N N 48.320 57.622 214.443 5.382 -1.015 -0.587 C16 KLI 16 KLI C17 C17 C 0 1 N N N 54.092 58.429 211.960 -1.080 -0.556 1.949 C17 KLI 17 KLI C18 C18 C 0 1 Y N N 54.963 58.935 213.103 -1.907 -1.597 1.238 C18 KLI 18 KLI C19 C19 C 0 1 Y N N 56.302 59.335 212.886 -3.206 -1.312 0.865 C19 KLI 19 KLI C20 C20 C 0 1 Y N N 57.082 59.809 213.963 -3.964 -2.267 0.213 C20 KLI 20 KLI C21 C21 C 0 1 Y N N 56.532 59.892 215.262 -3.424 -3.508 -0.065 C21 KLI 21 KLI C22 C22 C 0 1 Y N N 55.196 59.500 215.475 -2.125 -3.796 0.308 C22 KLI 22 KLI C23 C23 C 0 1 Y N N 54.418 59.026 214.406 -1.362 -2.839 0.955 C23 KLI 23 KLI C24 C24 C 0 1 N N N 57.350 60.406 216.436 -4.252 -4.548 -0.775 C24 KLI 24 KLI C25 C25 C 0 1 N N N 56.604 62.119 209.549 -4.523 2.249 -0.519 C25 KLI 25 KLI C26 C26 C 0 1 N N N 57.685 63.216 209.386 -5.915 2.876 -0.420 C26 KLI 26 KLI C27 C27 C 0 1 N N N 56.365 64.330 207.724 -5.103 4.413 1.265 C27 KLI 27 KLI C28 C28 C 0 1 N N N 55.226 63.296 207.892 -3.711 3.786 1.166 C28 KLI 28 KLI C29 C29 C 0 1 N N N 58.731 64.690 207.813 -7.473 3.944 1.095 C29 KLI 29 KLI C30 C30 C 0 1 N N N 47.914 56.626 215.477 6.748 -0.994 -1.223 C30 KLI 30 KLI C31 C31 C 0 1 Y N N 48.502 57.055 216.816 7.665 -0.112 -0.415 C31 KLI 31 KLI C32 C32 C 0 1 Y N N 49.860 56.789 217.106 8.408 -0.650 0.618 C32 KLI 32 KLI C33 C33 C 0 1 Y N N 50.420 57.184 218.338 9.250 0.159 1.359 C33 KLI 33 KLI C34 C34 C 0 1 Y N N 49.623 57.854 219.288 9.347 1.507 1.066 C34 KLI 34 KLI C35 C35 C 0 1 Y N N 48.268 58.126 218.999 8.604 2.045 0.032 C35 KLI 35 KLI C36 C36 C 0 1 Y N N 47.708 57.733 217.766 7.766 1.235 -0.712 C36 KLI 36 KLI O37 O37 O 0 1 N N N 49.419 61.437 211.654 2.494 1.660 -1.575 O37 KLI 37 KLI O38 O38 O 0 1 Y N N 47.384 58.386 213.817 4.953 -1.872 0.345 O38 KLI 38 KLI F39 F39 F 0 1 N N N 57.268 61.736 216.452 -4.076 -4.421 -2.157 F39 KLI 39 KLI F40 F40 F 0 1 N N N 58.634 60.047 216.335 -3.847 -5.824 -0.368 F40 KLI 40 KLI F41 F41 F 0 1 N N N 56.859 59.946 217.591 -5.602 -4.365 -0.458 F41 KLI 41 KLI F42 F42 F 0 1 N N N 53.138 58.657 214.650 -0.090 -3.117 1.314 F42 KLI 42 KLI F43 F43 F 0 1 N N N 52.834 64.141 209.115 -1.738 4.404 -1.975 F43 KLI 43 KLI H08 H08 H 0 1 N N N 54.995 60.393 210.587 -2.518 1.198 1.110 H08 KLI 44 KLI H11 H11 H 0 1 N N N 50.817 63.059 210.325 0.603 3.301 -2.108 H11 KLI 45 KLI H12 H12 H 0 1 N N N 51.734 57.872 212.973 1.353 -1.329 1.510 H12 KLI 46 KLI H17 H17 H 0 1 N N N 53.808 57.385 212.157 -0.528 -1.025 2.763 H17 KLI 47 KLI H17A H17A H 0 0 N N N 54.659 58.489 211.019 -1.736 0.216 2.351 H17A KLI 48 KLI H19 H19 H 0 1 N N N 56.728 59.278 211.895 -3.629 -0.342 1.082 H19 KLI 49 KLI H20 H20 H 0 1 N N N 58.105 60.110 213.793 -4.980 -2.043 -0.078 H20 KLI 50 KLI H22 H22 H 0 1 N N N 54.768 59.564 216.465 -1.703 -4.767 0.091 H22 KLI 51 KLI H25 H25 H 0 1 N N N 56.597 61.766 210.591 -4.359 1.884 -1.533 H25 KLI 52 KLI H25A H25A H 0 0 N N N 56.833 61.279 208.877 -4.447 1.418 0.183 H25A KLI 53 KLI H26 H26 H 0 1 N N N 58.675 62.795 209.616 -6.670 2.119 -0.633 H26 KLI 54 KLI H26A H26A H 0 0 N N N 57.473 64.047 210.074 -6.000 3.689 -1.141 H26A KLI 55 KLI H27 H27 H 0 1 N N N 56.205 65.161 208.427 -5.179 5.243 0.563 H27 KLI 56 KLI H27A H27A H 0 0 N N N 56.359 64.709 206.691 -5.267 4.777 2.279 H27A KLI 57 KLI H28 H28 H 0 1 N N N 55.327 62.521 207.118 -3.626 2.973 1.887 H28 KLI 58 KLI H28A H28A H 0 0 N N N 54.258 63.807 207.785 -2.955 4.542 1.379 H28A KLI 59 KLI H29 H29 H 0 1 N N N 59.705 64.223 208.021 -8.204 3.157 0.913 H29 KLI 60 KLI H29A H29A H 0 0 N N N 58.713 65.054 206.775 -7.596 4.326 2.109 H29A KLI 61 KLI H29B H29B H 0 0 N N N 58.575 65.535 208.500 -7.625 4.754 0.381 H29B KLI 62 KLI H30 H30 H 0 1 N N N 46.817 56.587 215.547 7.150 -2.006 -1.252 H30 KLI 63 KLI H30A H30A H 0 0 N N N 48.293 55.630 215.205 6.670 -0.604 -2.238 H30A KLI 64 KLI H32 H32 H 0 1 N N N 50.473 56.279 216.378 8.332 -1.703 0.847 H32 KLI 65 KLI H33 H33 H 0 1 N N N 51.457 56.974 218.553 9.830 -0.261 2.167 H33 KLI 66 KLI H34 H34 H 0 1 N N N 50.047 58.158 220.233 10.004 2.139 1.645 H34 KLI 67 KLI H35 H35 H 0 1 N N N 47.657 58.638 219.727 8.680 3.098 -0.196 H35 KLI 68 KLI H36 H36 H 0 1 N N N 46.673 57.951 217.549 7.189 1.654 -1.522 H36 KLI 69 # 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 KLI C09 N01 SING N N 1 KLI N01 C17 SING N N 2 KLI N01 C12 SING N N 3 KLI C15 N02 SING Y N 4 KLI N02 C16 DOUB Y N 5 KLI N03 C15 DOUB Y N 6 KLI N03 O38 SING Y N 7 KLI C28 N04 SING N N 8 KLI N04 C25 SING N N 9 KLI N04 C07 SING N N 10 KLI C27 N05 SING N N 11 KLI C29 N05 SING N N 12 KLI N05 C26 SING N N 13 KLI F43 C06 SING N N 14 KLI C06 C07 DOUB Y N 15 KLI C06 C11 SING Y N 16 KLI C07 C08 SING Y N 17 KLI C08 C09 DOUB Y N 18 KLI C08 H08 SING N N 19 KLI C10 C09 SING Y N 20 KLI C11 C10 DOUB Y N 21 KLI C10 C14 SING N N 22 KLI C11 H11 SING N N 23 KLI C13 C12 DOUB N N 24 KLI C12 H12 SING N N 25 KLI C14 C13 SING N N 26 KLI C13 C15 SING N N 27 KLI O37 C14 DOUB N N 28 KLI O38 C16 SING Y N 29 KLI C16 C30 SING N N 30 KLI C17 C18 SING N N 31 KLI C17 H17 SING N N 32 KLI C17 H17A SING N N 33 KLI C19 C18 DOUB Y N 34 KLI C18 C23 SING Y N 35 KLI C19 C20 SING Y N 36 KLI C19 H19 SING N N 37 KLI C20 C21 DOUB Y N 38 KLI C20 H20 SING N N 39 KLI C21 C22 SING Y N 40 KLI C21 C24 SING N N 41 KLI C23 C22 DOUB Y N 42 KLI C22 H22 SING N N 43 KLI C23 F42 SING N N 44 KLI F40 C24 SING N N 45 KLI C24 F39 SING N N 46 KLI C24 F41 SING N N 47 KLI C26 C25 SING N N 48 KLI C25 H25 SING N N 49 KLI C25 H25A SING N N 50 KLI C26 H26 SING N N 51 KLI C26 H26A SING N N 52 KLI C27 C28 SING N N 53 KLI C27 H27 SING N N 54 KLI C27 H27A SING N N 55 KLI C28 H28 SING N N 56 KLI C28 H28A SING N N 57 KLI C29 H29 SING N N 58 KLI C29 H29A SING N N 59 KLI C29 H29B SING N N 60 KLI C30 C31 SING N N 61 KLI C30 H30 SING N N 62 KLI C30 H30A SING N N 63 KLI C31 C32 DOUB Y N 64 KLI C31 C36 SING Y N 65 KLI C32 C33 SING Y N 66 KLI C32 H32 SING N N 67 KLI C33 C34 DOUB Y N 68 KLI C33 H33 SING N N 69 KLI C35 C34 SING Y N 70 KLI C34 H34 SING N N 71 KLI C36 C35 DOUB Y N 72 KLI C35 H35 SING N N 73 KLI C36 H36 SING N N 74 # 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 KLI SMILES ACDLabs 12.01 "FC(F)(F)c1ccc(c(F)c1)CN4c6c(C(=O)C(c2nc(on2)Cc3ccccc3)=C4)cc(F)c(N5CCN(C)CC5)c6" KLI InChI InChI 1.03 "InChI=1S/C31H26F5N5O2/c1-39-9-11-40(12-10-39)27-16-26-22(15-25(27)33)29(42)23(30-37-28(43-38-30)13-19-5-3-2-4-6-19)18-41(26)17-20-7-8-21(14-24(20)32)31(34,35)36/h2-8,14-16,18H,9-13,17H2,1H3" KLI InChIKey InChI 1.03 BZDUJTPAUCQOHN-UHFFFAOYSA-N KLI SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CC1)c2cc3N(Cc4ccc(cc4F)C(F)(F)F)C=C(C(=O)c3cc2F)c5noc(Cc6ccccc6)n5" KLI SMILES CACTVS 3.370 "CN1CCN(CC1)c2cc3N(Cc4ccc(cc4F)C(F)(F)F)C=C(C(=O)c3cc2F)c5noc(Cc6ccccc6)n5" KLI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4F)C(F)(F)F)c5nc(on5)Cc6ccccc6" KLI SMILES "OpenEye OEToolkits" 1.7.2 "CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4F)C(F)(F)F)c5nc(on5)Cc6ccccc6" # 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 KLI "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one" KLI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-fluoranyl-1-[[2-fluoranyl-4-(trifluoromethyl)phenyl]methyl]-7-(4-methylpiperazin-1-yl)-3-[5-(phenylmethyl)-1,2,4-oxadiazol-3-yl]quinolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KLI "Create component" 2011-11-02 RCSB #