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 
# 
