data_68K # _chem_comp.id 68K _chem_comp.name "N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H40 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-17 _chem_comp.pdbx_modified_date 2016-03-25 _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 617.755 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68K _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 5I3Y _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 68K C16 C1 C 0 1 N N N 13.608 37.388 -12.746 -9.505 -2.412 -2.350 C16 68K 1 68K C15 C2 C 0 1 N N N 12.376 38.295 -12.680 -8.839 -3.434 -1.425 C15 68K 2 68K C17 C3 C 0 1 N N N 12.371 39.303 -13.840 -9.605 -3.500 -0.103 C17 68K 3 68K C18 C4 C 0 1 N N N 11.160 37.395 -12.742 -8.853 -4.810 -2.092 C18 68K 4 68K C14 C5 C 0 1 N N N 12.366 39.055 -11.353 -7.393 -3.012 -1.156 C14 68K 5 68K C13 C6 C 0 1 N N N 11.120 39.929 -11.143 -7.379 -1.635 -0.489 C13 68K 6 68K N2 N1 N 0 1 N N N 11.327 40.749 -9.960 -5.995 -1.231 -0.232 N2 68K 7 68K C12 C7 C 0 1 N N N 11.580 42.035 -10.038 -5.737 -0.045 0.354 C12 68K 8 68K O1 O1 O 0 1 N N N 11.636 42.623 -11.105 -6.651 0.688 0.668 O1 68K 9 68K C11 C8 C 0 1 N N N 11.846 42.740 -8.709 -4.313 0.371 0.619 C11 68K 10 68K C10 C9 C 0 1 N N N 13.335 43.001 -8.417 -4.299 1.748 1.286 C10 68K 11 68K C8 C10 C 0 1 Y N N 14.135 41.714 -8.610 -2.875 2.164 1.551 C8 68K 12 68K C7 C11 C 0 1 Y N N 14.122 40.611 -7.739 -2.191 1.656 2.665 C7 68K 13 68K N1 N2 N 0 1 Y N N 14.857 39.523 -8.027 -0.946 2.000 2.925 N1 68K 14 68K N3 N3 N 0 1 N N N 13.386 40.633 -6.621 -2.840 0.773 3.514 N3 68K 15 68K C9 C12 C 0 1 Y N N 14.933 41.668 -9.760 -2.247 3.028 0.706 C9 68K 16 68K C5 C13 C 0 1 Y N N 15.677 40.534 -10.047 -0.914 3.392 0.989 C5 68K 17 68K C6 C14 C 0 1 Y N N 16.489 40.483 -11.191 -0.213 4.277 0.160 C6 68K 18 68K C4 C15 C 0 1 Y N N 15.607 39.457 -9.158 -0.280 2.850 2.134 C4 68K 19 68K C3 C16 C 0 1 Y N N 16.340 38.307 -9.457 1.049 3.209 2.422 C3 68K 20 68K C2 C17 C 0 1 Y N N 17.156 38.277 -10.591 1.714 4.068 1.607 C2 68K 21 68K C1 C18 C 0 1 Y N N 17.219 39.336 -11.485 1.093 4.610 0.471 C1 68K 22 68K C19 C19 C 0 1 Y N N 18.087 39.266 -12.602 1.843 5.547 -0.403 C19 68K 23 68K C24 C20 C 0 1 Y N N 17.827 38.568 -13.787 1.337 6.819 -0.661 C24 68K 24 68K C23 C21 C 0 1 Y N N 18.780 38.557 -14.831 2.041 7.688 -1.469 C23 68K 25 68K C22 C22 C 0 1 Y N N 20.002 39.231 -14.699 3.247 7.298 -2.023 C22 68K 26 68K C21 C23 C 0 1 Y N N 20.271 39.917 -13.503 3.754 6.036 -1.770 C21 68K 27 68K C20 C24 C 0 1 Y N N 19.323 39.924 -12.454 3.059 5.159 -0.963 C20 68K 28 68K C25 C25 C 0 1 N N N 19.720 40.728 -11.178 3.615 3.787 -0.683 C25 68K 29 68K C26 C26 C 0 1 N N N 20.287 39.831 -10.073 2.943 2.767 -1.604 C26 68K 30 68K C27 C27 C 0 1 Y N N 20.175 40.429 -8.669 3.409 1.380 -1.242 C27 68K 31 68K C28 C28 C 0 1 Y N N 18.932 40.588 -8.070 2.477 0.405 -0.938 C28 68K 32 68K C29 C29 C 0 1 Y N N 18.848 41.131 -6.792 2.913 -0.868 -0.608 C29 68K 33 68K N4 N4 N 0 1 Y N N 21.272 40.774 -7.984 4.700 1.112 -1.225 N4 68K 34 68K C31 C30 C 0 1 Y N N 21.238 41.295 -6.756 5.157 -0.085 -0.916 C31 68K 35 68K C30 C31 C 0 1 Y N N 20.009 41.485 -6.102 4.283 -1.115 -0.594 C30 68K 36 68K N5 N5 N 0 1 N N N 19.860 42.004 -4.877 4.772 -2.384 -0.266 N5 68K 37 68K C32 C32 C 0 1 N N N 20.843 42.409 -4.070 4.060 -3.484 -0.583 C32 68K 38 68K O2 O2 O 0 1 N N N 22.036 42.346 -4.314 3.044 -3.380 -1.242 O2 68K 39 68K C33 C33 C 0 1 Y N N 20.450 42.960 -2.707 4.515 -4.814 -0.131 C33 68K 40 68K C34 C34 C 0 1 Y N N 19.304 42.548 -2.044 5.679 -4.935 0.631 C34 68K 41 68K C35 C35 C 0 1 Y N N 19.007 43.061 -0.785 6.099 -6.179 1.050 C35 68K 42 68K C36 C36 C 0 1 Y N N 19.854 43.992 -0.200 5.367 -7.309 0.718 C36 68K 43 68K F1 F1 F 0 1 N N N 19.564 44.490 1.018 5.783 -8.526 1.132 F1 68K 44 68K C37 C37 C 0 1 Y N N 21.019 44.401 -0.854 4.211 -7.194 -0.038 C37 68K 45 68K C38 C38 C 0 1 Y N N 21.316 43.878 -2.107 3.779 -5.955 -0.459 C38 68K 46 68K H1 H1 H 0 1 N N N 13.587 36.678 -11.906 -8.958 -2.365 -3.292 H1 68K 47 68K H2 H2 H 0 1 N N N 13.604 36.833 -13.696 -10.535 -2.713 -2.541 H2 68K 48 68K H3 H3 H 0 1 N N N 14.519 38.002 -12.684 -9.495 -1.431 -1.875 H3 68K 49 68K H4 H4 H 0 1 N N N 11.477 39.941 -13.769 -10.635 -3.800 -0.294 H4 68K 50 68K H5 H5 H 0 1 N N N 13.274 39.929 -13.785 -9.131 -4.227 0.556 H5 68K 51 68K H6 H6 H 0 1 N N N 12.359 38.761 -14.797 -9.595 -2.519 0.373 H6 68K 52 68K H7 H7 H 0 1 N N N 11.186 36.684 -11.903 -8.307 -4.763 -3.034 H7 68K 53 68K H8 H8 H 0 1 N N N 10.248 38.006 -12.676 -8.378 -5.538 -1.434 H8 68K 54 68K H9 H9 H 0 1 N N N 11.162 36.841 -13.692 -9.883 -5.111 -2.284 H9 68K 55 68K H10 H10 H 0 1 N N N 12.416 38.322 -10.534 -6.919 -3.739 -0.498 H10 68K 56 68K H11 H11 H 0 1 N N N 13.253 39.704 -11.319 -6.847 -2.964 -2.098 H11 68K 57 68K H12 H12 H 0 1 N N N 10.967 40.575 -12.020 -7.853 -0.907 -1.148 H12 68K 58 68K H13 H13 H 0 1 N N N 10.237 39.289 -11.001 -7.925 -1.682 0.453 H13 68K 59 68K H14 H14 H 0 1 N N N 11.275 40.320 -9.058 -5.264 -1.817 -0.482 H14 68K 60 68K H15 H15 H 0 1 N N N 11.323 43.707 -8.721 -3.838 -0.356 1.278 H15 68K 61 68K H16 H16 H 0 1 N N N 11.441 42.114 -7.900 -3.767 0.418 -0.323 H16 68K 62 68K H17 H17 H 0 1 N N N 13.712 43.772 -9.105 -4.773 2.476 0.627 H17 68K 63 68K H18 H18 H 0 1 N N N 13.448 43.349 -7.380 -4.845 1.701 2.228 H18 68K 64 68K H19 H19 H 0 1 N N N 13.501 39.770 -6.128 -3.757 0.512 3.333 H19 68K 65 68K H20 H20 H 0 1 N N N 13.684 41.391 -6.041 -2.377 0.415 4.287 H20 68K 66 68K H21 H21 H 0 1 N N N 14.969 42.518 -10.425 -2.757 3.425 -0.160 H21 68K 67 68K H22 H22 H 0 1 N N N 16.547 41.339 -11.847 -0.688 4.696 -0.715 H22 68K 68 68K H23 H23 H 0 1 N N N 16.276 37.442 -8.813 1.542 2.801 3.292 H23 68K 69 68K H24 H24 H 0 1 N N N 17.758 37.400 -10.778 2.734 4.338 1.836 H24 68K 70 68K H25 H25 H 0 1 N N N 16.895 38.036 -13.904 0.395 7.124 -0.230 H25 68K 71 68K H26 H26 H 0 1 N N N 18.563 38.022 -15.744 1.650 8.675 -1.670 H26 68K 72 68K H27 H27 H 0 1 N N N 20.724 39.223 -15.502 3.794 7.981 -2.655 H27 68K 73 68K H28 H28 H 0 1 N N N 21.207 40.442 -13.384 4.696 5.737 -2.205 H28 68K 74 68K H29 H29 H 0 1 N N N 20.481 41.473 -11.453 4.690 3.787 -0.865 H29 68K 75 68K H30 H30 H 0 1 N N N 18.827 41.241 -10.792 3.423 3.522 0.356 H30 68K 76 68K H31 H31 H 0 1 N N N 19.740 38.877 -10.087 1.861 2.828 -1.485 H31 68K 77 68K H32 H32 H 0 1 N N N 21.350 39.648 -10.287 3.208 2.981 -2.639 H32 68K 78 68K H33 H33 H 0 1 N N N 18.035 40.292 -8.594 1.422 0.633 -0.959 H33 68K 79 68K H34 H34 H 0 1 N N N 17.882 41.279 -6.332 2.207 -1.649 -0.366 H34 68K 80 68K H35 H35 H 0 1 N N N 22.158 41.572 -6.263 6.222 -0.266 -0.913 H35 68K 81 68K H36 H36 H 0 1 N N N 18.925 42.097 -4.535 5.624 -2.473 0.191 H36 68K 82 68K H37 H37 H 0 1 N N N 18.642 41.829 -2.504 6.250 -4.056 0.890 H37 68K 83 68K H38 H38 H 0 1 N N N 18.119 42.735 -0.264 6.999 -6.274 1.639 H38 68K 84 68K H39 H39 H 0 1 N N N 21.682 45.116 -0.390 3.645 -8.078 -0.295 H39 68K 85 68K H40 H40 H 0 1 N N N 22.218 44.182 -2.618 2.876 -5.866 -1.044 H40 68K 86 # 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 68K C23 C22 DOUB Y N 1 68K C23 C24 SING Y N 2 68K C22 C21 SING Y N 3 68K C17 C15 SING N N 4 68K C24 C19 DOUB Y N 5 68K C21 C20 DOUB Y N 6 68K C16 C15 SING N N 7 68K C18 C15 SING N N 8 68K C15 C14 SING N N 9 68K C19 C20 SING Y N 10 68K C19 C1 SING N N 11 68K C20 C25 SING N N 12 68K C1 C6 DOUB Y N 13 68K C1 C2 SING Y N 14 68K C14 C13 SING N N 15 68K C6 C5 SING Y N 16 68K C25 C26 SING N N 17 68K C13 N2 SING N N 18 68K O1 C12 DOUB N N 19 68K C2 C3 DOUB Y N 20 68K C26 C27 SING N N 21 68K C5 C9 DOUB Y N 22 68K C5 C4 SING Y N 23 68K C12 N2 SING N N 24 68K C12 C11 SING N N 25 68K C9 C8 SING Y N 26 68K C3 C4 SING Y N 27 68K C4 N1 DOUB Y N 28 68K C11 C10 SING N N 29 68K C27 C28 DOUB Y N 30 68K C27 N4 SING Y N 31 68K C8 C10 SING N N 32 68K C8 C7 DOUB Y N 33 68K C28 C29 SING Y N 34 68K N1 C7 SING Y N 35 68K N4 C31 DOUB Y N 36 68K C7 N3 SING N N 37 68K C29 C30 DOUB Y N 38 68K C31 C30 SING Y N 39 68K C30 N5 SING N N 40 68K N5 C32 SING N N 41 68K O2 C32 DOUB N N 42 68K C32 C33 SING N N 43 68K C33 C38 DOUB Y N 44 68K C33 C34 SING Y N 45 68K C38 C37 SING Y N 46 68K C34 C35 DOUB Y N 47 68K C37 C36 DOUB Y N 48 68K C35 C36 SING Y N 49 68K C36 F1 SING N N 50 68K C16 H1 SING N N 51 68K C16 H2 SING N N 52 68K C16 H3 SING N N 53 68K C17 H4 SING N N 54 68K C17 H5 SING N N 55 68K C17 H6 SING N N 56 68K C18 H7 SING N N 57 68K C18 H8 SING N N 58 68K C18 H9 SING N N 59 68K C14 H10 SING N N 60 68K C14 H11 SING N N 61 68K C13 H12 SING N N 62 68K C13 H13 SING N N 63 68K N2 H14 SING N N 64 68K C11 H15 SING N N 65 68K C11 H16 SING N N 66 68K C10 H17 SING N N 67 68K C10 H18 SING N N 68 68K N3 H19 SING N N 69 68K N3 H20 SING N N 70 68K C9 H21 SING N N 71 68K C6 H22 SING N N 72 68K C3 H23 SING N N 73 68K C2 H24 SING N N 74 68K C24 H25 SING N N 75 68K C23 H26 SING N N 76 68K C22 H27 SING N N 77 68K C21 H28 SING N N 78 68K C25 H29 SING N N 79 68K C25 H30 SING N N 80 68K C26 H31 SING N N 81 68K C26 H32 SING N N 82 68K C28 H33 SING N N 83 68K C29 H34 SING N N 84 68K C31 H35 SING N N 85 68K N5 H36 SING N N 86 68K C34 H37 SING N N 87 68K C35 H38 SING N N 88 68K C37 H39 SING N N 89 68K C38 H40 SING N N 90 # 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 68K SMILES ACDLabs 12.01 "CC(CCNC(CCc1c(N)nc2c(c1)cc(cc2)c3c(cccc3)CCc4ccc(cn4)NC(c5ccc(cc5)F)=O)=O)(C)C" 68K InChI InChI 1.03 "InChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46)" 68K InChIKey InChI 1.03 RTOUKFMBOVMEOT-UHFFFAOYSA-N 68K SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(NC(=O)c5ccc(F)cc5)cn4" 68K SMILES CACTVS 3.385 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(NC(=O)c5ccc(F)cc5)cn4" 68K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(cn4)NC(=O)c5ccc(cc5)F" 68K SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(cn4)NC(=O)c5ccc(cc5)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 68K "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide" 68K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[6-[2-[2-[2-azanyl-3-[3-(3,3-dimethylbutylamino)-3-oxidanylidene-propyl]quinolin-6-yl]phenyl]ethyl]pyridin-3-yl]-4-fluoranyl-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 68K "Create component" 2016-02-17 RCSB 68K "Initial release" 2016-03-30 RCSB #