data_FJY # _chem_comp.id FJY _chem_comp.name "4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-20 _chem_comp.pdbx_modified_date 2012-10-19 _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 468.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJY _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 4FJY _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 FJY C26 C26 C 0 1 N N N 22.979 11.850 24.195 3.054 2.458 -1.024 C26 FJY 1 FJY C27 C27 C 0 1 N N N 21.725 11.250 24.813 3.563 3.358 -2.154 C27 FJY 2 FJY O1 O1 O 0 1 N N N 20.631 12.175 24.846 4.985 3.476 -2.058 O1 FJY 3 FJY C28 C28 C 0 1 N N N 20.237 12.456 23.531 5.674 2.224 -2.130 C28 FJY 4 FJY C29 C29 C 0 1 N N N 21.257 13.549 23.326 5.186 1.314 -1.001 C29 FJY 5 FJY N4 N4 N 0 1 N N N 22.627 12.977 23.314 3.728 1.154 -1.102 N4 FJY 6 FJY C22 C22 C 0 1 Y N N 23.543 13.552 22.422 3.250 0.285 -0.119 C22 FJY 7 FJY C23 C23 C 0 1 Y N N 23.034 14.605 21.682 1.896 0.001 -0.045 C23 FJY 8 FJY C19 C19 C 0 1 Y N N 23.797 15.279 20.752 1.413 -0.867 0.936 C19 FJY 9 FJY C21 C21 C 0 1 Y N N 24.871 13.146 22.234 4.134 -0.299 0.781 C21 FJY 10 FJY C20 C20 C 0 1 Y N N 25.661 13.823 21.295 3.657 -1.159 1.751 C20 FJY 11 FJY C18 C18 C 0 1 Y N N 25.121 14.891 20.558 2.306 -1.438 1.830 C18 FJY 12 FJY C17 C17 C 0 1 N N N 25.683 15.817 19.482 1.533 -2.328 2.778 C17 FJY 13 FJY C24 C24 C 0 1 N N N 27.038 16.371 19.908 2.007 -3.778 2.655 C24 FJY 14 FJY C25 C25 C 0 1 N N N 25.740 15.017 18.185 1.688 -1.837 4.218 C25 FJY 15 FJY C16 C16 C 0 1 N N N 24.656 16.938 19.378 0.071 -2.202 2.320 C16 FJY 16 FJY N2 N2 N 0 1 N N N 23.466 16.311 19.973 0.102 -1.281 1.181 N2 FJY 17 FJY C7 C7 C 0 1 Y N N 22.189 16.696 19.789 -1.008 -0.878 0.453 C7 FJY 18 FJY C8 C8 C 0 1 Y N N 21.504 17.480 20.737 -1.729 0.245 0.817 C8 FJY 19 FJY C11 C11 C 0 1 N N N 22.230 17.941 22.012 -1.316 1.055 2.019 C11 FJY 20 FJY C1 C1 C 0 1 Y N N 21.503 16.281 18.642 -1.434 -1.602 -0.688 C1 FJY 21 FJY C6 C6 C 0 1 Y N N 22.133 15.498 17.675 -0.750 -2.746 -1.119 C6 FJY 22 FJY C5 C5 C 0 1 Y N N 21.440 15.101 16.537 -1.186 -3.419 -2.220 C5 FJY 23 FJY C4 C4 C 0 1 Y N N 20.122 15.484 16.356 -2.307 -2.982 -2.927 C4 FJY 24 FJY F1 F1 F 0 1 N N N 19.474 15.098 15.248 -2.717 -3.669 -4.015 F1 FJY 25 FJY C3 C3 C 0 1 Y N N 19.483 16.268 17.309 -2.994 -1.872 -2.534 C3 FJY 26 FJY C2 C2 C 0 1 Y N N 20.174 16.664 18.451 -2.572 -1.154 -1.402 C2 FJY 27 FJY N1 N1 N 0 1 Y N N 19.551 17.417 19.365 -3.230 -0.063 -0.997 N1 FJY 28 FJY C9 C9 C 0 1 Y N N 20.162 17.837 20.486 -2.843 0.626 0.062 C9 FJY 29 FJY C10 C10 C 0 1 Y N N 19.365 18.597 21.348 -3.613 1.828 0.463 C10 FJY 30 FJY C12 C12 C 0 1 Y N N 18.232 17.987 21.898 -2.953 3.005 0.829 C12 FJY 31 FJY C13 C13 C 0 1 Y N N 17.411 18.721 22.748 -3.716 4.100 1.195 C13 FJY 32 FJY C14 C14 C 0 1 Y N N 17.753 20.047 23.015 -5.096 3.995 1.188 C14 FJY 33 FJY N3 N3 N 0 1 Y N N 18.833 20.606 22.478 -5.691 2.871 0.838 N3 FJY 34 FJY C15 C15 C 0 1 Y N N 19.634 19.934 21.656 -5.006 1.805 0.477 C15 FJY 35 FJY H1 H1 H 0 1 N N N 23.498 11.079 23.607 3.271 2.924 -0.063 H1 FJY 36 FJY H2 H2 H 0 1 N N N 23.642 12.209 24.996 1.978 2.319 -1.127 H2 FJY 37 FJY H3 H3 H 0 1 N N N 21.426 10.372 24.222 3.299 2.919 -3.116 H3 FJY 38 FJY H4 H4 H 0 1 N N N 21.954 10.938 25.843 3.109 4.345 -2.066 H4 FJY 39 FJY H5 H5 H 0 1 N N N 19.200 12.817 23.460 5.470 1.753 -3.092 H5 FJY 40 FJY H6 H6 H 0 1 N N N 20.376 11.604 22.849 6.746 2.392 -2.026 H6 FJY 41 FJY H7 H7 H 0 1 N N N 21.176 14.280 24.144 5.666 0.339 -1.086 H7 FJY 42 FJY H8 H8 H 0 1 N N N 21.064 14.050 22.366 5.438 1.760 -0.039 H8 FJY 43 FJY H9 H9 H 0 1 N N N 22.009 14.908 21.838 1.212 0.453 -0.748 H9 FJY 44 FJY H10 H10 H 0 1 N N N 25.279 12.324 22.804 5.190 -0.082 0.721 H10 FJY 45 FJY H11 H11 H 0 1 N N N 26.687 13.523 21.137 4.343 -1.614 2.451 H11 FJY 46 FJY H12 H12 H 0 1 N N N 26.926 16.935 20.846 3.061 -3.839 2.925 H12 FJY 47 FJY H13 H13 H 0 1 N N N 27.742 15.540 20.062 1.423 -4.409 3.325 H13 FJY 48 FJY H14 H14 H 0 1 N N N 27.424 17.038 19.123 1.875 -4.118 1.628 H14 FJY 49 FJY H15 H15 H 0 1 N N N 26.486 14.214 18.281 2.735 -1.905 4.514 H15 FJY 50 FJY H16 H16 H 0 1 N N N 24.752 14.577 17.982 1.358 -0.800 4.286 H16 FJY 51 FJY H17 H17 H 0 1 N N N 26.022 15.683 17.356 1.082 -2.455 4.880 H17 FJY 52 FJY H18 H18 H 0 1 N N N 24.970 17.824 19.950 -0.314 -3.174 2.010 H18 FJY 53 FJY H19 H19 H 0 1 N N N 24.478 17.222 18.330 -0.543 -1.791 3.122 H19 FJY 54 FJY H20 H20 H 0 1 N N N 22.718 18.909 21.827 -0.686 1.885 1.699 H20 FJY 55 FJY H21 H21 H 0 1 N N N 21.502 18.048 22.830 -2.203 1.444 2.518 H21 FJY 56 FJY H22 H22 H 0 1 N N N 22.989 17.196 22.291 -0.758 0.421 2.709 H22 FJY 57 FJY H23 H23 H 0 1 N N N 23.162 15.199 17.811 0.119 -3.094 -0.580 H23 FJY 58 FJY H24 H24 H 0 1 N N N 21.931 14.492 15.792 -0.658 -4.301 -2.551 H24 FJY 59 FJY H25 H25 H 0 1 N N N 18.456 16.569 17.165 -3.860 -1.545 -3.090 H25 FJY 60 FJY H26 H26 H 0 1 N N N 17.998 16.959 21.665 -1.874 3.059 0.825 H26 FJY 61 FJY H27 H27 H 0 1 N N N 16.532 18.276 23.190 -3.241 5.025 1.483 H27 FJY 62 FJY H28 H28 H 0 1 N N N 17.127 20.632 23.672 -5.695 4.847 1.474 H28 FJY 63 FJY H29 H29 H 0 1 N N N 20.495 20.423 21.225 -5.530 0.904 0.193 H29 FJY 64 # 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 FJY F1 C4 SING N N 1 FJY C4 C5 DOUB Y N 2 FJY C4 C3 SING Y N 3 FJY C5 C6 SING Y N 4 FJY C3 C2 DOUB Y N 5 FJY C6 C1 DOUB Y N 6 FJY C25 C17 SING N N 7 FJY C2 C1 SING Y N 8 FJY C2 N1 SING Y N 9 FJY C1 C7 SING Y N 10 FJY N1 C9 DOUB Y N 11 FJY C16 C17 SING N N 12 FJY C16 N2 SING N N 13 FJY C17 C24 SING N N 14 FJY C17 C18 SING N N 15 FJY C7 N2 SING N N 16 FJY C7 C8 DOUB Y N 17 FJY N2 C19 SING N N 18 FJY C9 C8 SING Y N 19 FJY C9 C10 SING N N 20 FJY C18 C19 DOUB Y N 21 FJY C18 C20 SING Y N 22 FJY C8 C11 SING N N 23 FJY C19 C23 SING Y N 24 FJY C20 C21 DOUB Y N 25 FJY C10 C15 DOUB Y N 26 FJY C10 C12 SING Y N 27 FJY C15 N3 SING Y N 28 FJY C23 C22 DOUB Y N 29 FJY C12 C13 DOUB Y N 30 FJY C21 C22 SING Y N 31 FJY C22 N4 SING N N 32 FJY N3 C14 DOUB Y N 33 FJY C13 C14 SING Y N 34 FJY N4 C29 SING N N 35 FJY N4 C26 SING N N 36 FJY C29 C28 SING N N 37 FJY C28 O1 SING N N 38 FJY C26 C27 SING N N 39 FJY C27 O1 SING N N 40 FJY C26 H1 SING N N 41 FJY C26 H2 SING N N 42 FJY C27 H3 SING N N 43 FJY C27 H4 SING N N 44 FJY C28 H5 SING N N 45 FJY C28 H6 SING N N 46 FJY C29 H7 SING N N 47 FJY C29 H8 SING N N 48 FJY C23 H9 SING N N 49 FJY C21 H10 SING N N 50 FJY C20 H11 SING N N 51 FJY C24 H12 SING N N 52 FJY C24 H13 SING N N 53 FJY C24 H14 SING N N 54 FJY C25 H15 SING N N 55 FJY C25 H16 SING N N 56 FJY C25 H17 SING N N 57 FJY C16 H18 SING N N 58 FJY C16 H19 SING N N 59 FJY C11 H20 SING N N 60 FJY C11 H21 SING N N 61 FJY C11 H22 SING N N 62 FJY C6 H23 SING N N 63 FJY C5 H24 SING N N 64 FJY C3 H25 SING N N 65 FJY C12 H26 SING N N 66 FJY C13 H27 SING N N 67 FJY C14 H28 SING N N 68 FJY C15 H29 SING N N 69 # 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 FJY SMILES ACDLabs 12.01 "Fc6ccc2c(nc(c1cccnc1)c(c2N5c4cc(N3CCOCC3)ccc4C(C)(C)C5)C)c6" FJY InChI InChI 1.03 "InChI=1S/C29H29FN4O/c1-19-27(20-5-4-10-31-17-20)32-25-15-21(30)6-8-23(25)28(19)34-18-29(2,3)24-9-7-22(16-26(24)34)33-11-13-35-14-12-33/h4-10,15-17H,11-14,18H2,1-3H3" FJY InChIKey InChI 1.03 IGGNGGDYLDZKTR-UHFFFAOYSA-N FJY SMILES_CANONICAL CACTVS 3.370 "Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6" FJY SMILES CACTVS 3.370 "Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6" FJY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c2ccc(cc2nc1c3cccnc3)F)N4CC(c5c4cc(cc5)N6CCOCC6)(C)C" FJY SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c2ccc(cc2nc1c3cccnc3)F)N4CC(c5c4cc(cc5)N6CCOCC6)(C)C" # 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 FJY "SYSTEMATIC NAME" ACDLabs 12.01 "4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline" FJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[1-(7-fluoranyl-3-methyl-2-pyridin-3-yl-quinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]morpholine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJY "Create component" 2012-06-20 RCSB FJY "Initial release" 2012-10-19 RCSB #