data_4FJ # _chem_comp.id 4FJ _chem_comp.name "1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H30 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 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 511.590 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FJ _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 4FJZ _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 4FJ C11 C11 C 0 1 N N N 22.299 17.839 21.594 1.389 -0.075 2.166 C11 4FJ 1 4FJ C13 C13 C 0 1 Y N N 17.921 19.707 22.314 6.122 -1.751 2.127 C13 4FJ 2 4FJ C14 C14 C 0 1 Y N N 18.578 20.909 22.553 5.503 -2.351 3.214 C14 4FJ 3 4FJ C16 C16 C 0 1 N N N 24.470 16.186 18.958 -0.437 2.566 0.642 C16 4FJ 4 4FJ C17 C17 C 0 1 N N N 25.425 15.105 19.469 -1.947 2.641 0.900 C17 4FJ 5 4FJ C19 C19 C 0 1 Y N N 23.372 14.959 20.619 -1.405 0.495 0.119 C19 4FJ 6 4FJ C21 C21 C 0 1 Y N N 22.937 13.469 22.449 -2.954 -1.301 -0.224 C21 4FJ 7 4FJ C22 C22 C 0 1 Y N N 22.501 14.461 21.582 -1.650 -0.824 -0.271 C22 4FJ 8 4FJ C23 C23 C 0 1 N N N 25.733 14.046 18.393 -2.219 2.947 2.370 C23 4FJ 9 4FJ C24 C24 C 0 1 N N N 26.801 14.550 17.418 -1.715 4.357 2.693 C24 4FJ 10 4FJ C25 C25 C 0 1 N N N 27.548 16.242 18.842 -2.063 5.087 0.434 C25 4FJ 11 4FJ C27 C27 C 0 1 N N N 22.330 11.677 24.035 -2.449 -3.575 0.174 C27 4FJ 12 4FJ C28 C28 C 0 1 N N N 21.034 10.905 24.025 -2.749 -4.994 -0.316 C28 4FJ 13 4FJ C30 C30 C 0 1 N N N 20.870 13.714 23.817 -4.679 -2.897 -0.476 C30 4FJ 14 4FJ O1 O1 O 0 1 N N N 27.949 15.092 18.087 -2.344 5.297 1.819 O1 4FJ 15 4FJ C26 C26 C 0 1 N N N 26.714 15.733 20.013 -2.583 3.709 0.013 C26 4FJ 16 4FJ C18 C18 C 0 1 Y N N 24.663 14.428 20.576 -2.475 1.274 0.539 C18 4FJ 17 4FJ N4 N4 N 0 1 Y N N 25.059 13.467 21.426 -3.700 0.783 0.570 N4 4FJ 18 4FJ C20 C20 C 0 1 Y N N 24.243 12.988 22.348 -3.968 -0.454 0.209 C20 4FJ 19 4FJ N5 N5 N 0 1 N N N 22.070 12.966 23.408 -3.242 -2.613 -0.606 N5 4FJ 20 4FJ O2 O2 O 0 1 N N N 20.051 11.622 24.778 -4.154 -5.241 -0.211 O2 4FJ 21 4FJ C29 C29 C 0 1 N N N 19.666 12.788 24.049 -4.957 -4.324 -0.959 C29 4FJ 22 4FJ N2 N2 N 0 1 N N N 23.214 15.909 19.681 -0.201 1.201 0.162 N2 4FJ 23 4FJ C7 C7 C 0 1 Y N N 22.052 16.546 19.427 1.036 0.686 -0.196 C7 4FJ 24 4FJ C8 C8 C 0 1 Y N N 21.532 17.501 20.308 1.844 0.058 0.736 C8 4FJ 25 4FJ C1 C1 C 0 1 Y N N 21.322 16.263 18.268 1.507 0.781 -1.529 C1 4FJ 26 4FJ C6 C6 C 0 1 Y N N 21.791 15.324 17.354 0.742 1.397 -2.527 C6 4FJ 27 4FJ C5 C5 C 0 1 Y N N 21.069 15.044 16.200 1.225 1.472 -3.799 C5 4FJ 28 4FJ C4 C4 C 0 1 Y N N 19.873 15.704 15.949 2.474 0.942 -4.121 C4 4FJ 29 4FJ F1 F1 F 0 1 N N N 19.189 15.428 14.819 2.928 1.030 -5.390 F1 4FJ 30 4FJ C3 C3 C 0 1 Y N N 19.401 16.644 16.858 3.244 0.335 -3.172 C3 4FJ 31 4FJ C2 C2 C 0 1 Y N N 20.119 16.923 18.015 2.777 0.241 -1.850 C2 4FJ 32 4FJ N1 N1 N 0 1 Y N N 19.646 17.833 18.874 3.513 -0.348 -0.903 N1 4FJ 33 4FJ C9 C9 C 0 1 Y N N 20.315 18.141 19.998 3.086 -0.450 0.343 C9 4FJ 34 4FJ C10 C10 C 0 1 Y N N 19.744 19.085 20.853 3.948 -1.115 1.351 C10 4FJ 35 4FJ C12 C12 C 0 1 Y N N 18.515 18.788 21.454 5.331 -1.123 1.180 C12 4FJ 36 4FJ C15 C15 C 0 1 Y N N 19.803 21.156 21.927 4.124 -2.309 3.318 C15 4FJ 37 4FJ N3 N3 N 0 1 Y N N 20.349 20.261 21.108 3.395 -1.709 2.400 N3 4FJ 38 4FJ H1 H1 H 0 1 N N N 23.000 18.664 21.398 0.930 -1.053 2.312 H1 4FJ 39 4FJ H2 H2 H 0 1 N N N 21.587 18.141 22.377 2.246 0.027 2.831 H2 4FJ 40 4FJ H3 H3 H 0 1 N N N 22.859 16.954 21.930 0.661 0.704 2.390 H3 4FJ 41 4FJ H4 H4 H 0 1 N N N 16.973 19.492 22.784 7.197 -1.770 2.023 H4 4FJ 42 4FJ H5 H5 H 0 1 N N N 18.146 21.644 23.216 6.092 -2.846 3.972 H5 4FJ 43 4FJ H6 H6 H 0 1 N N N 24.849 17.190 19.199 -0.146 3.291 -0.118 H6 4FJ 44 4FJ H7 H7 H 0 1 N N N 24.325 16.100 17.871 0.114 2.743 1.566 H7 4FJ 45 4FJ H8 H8 H 0 1 N N N 21.493 14.843 21.655 -0.842 -1.459 -0.603 H8 4FJ 46 4FJ H9 H9 H 0 1 N N N 24.812 13.822 17.834 -3.291 2.891 2.562 H9 4FJ 47 4FJ H10 H10 H 0 1 N N N 26.096 13.130 18.883 -1.699 2.221 2.996 H10 4FJ 48 4FJ H11 H11 H 0 1 N N N 26.359 15.334 16.786 -1.958 4.602 3.727 H11 4FJ 49 4FJ H12 H12 H 0 1 N N N 27.126 13.710 16.786 -0.635 4.397 2.554 H12 4FJ 50 4FJ H13 H13 H 0 1 N N N 28.434 16.779 19.213 -2.556 5.859 -0.158 H13 4FJ 51 4FJ H14 H14 H 0 1 N N N 26.947 16.916 18.214 -0.986 5.136 0.269 H14 4FJ 52 4FJ H15 H15 H 0 1 N N N 23.098 11.131 23.468 -2.710 -3.491 1.229 H15 4FJ 53 4FJ H16 H16 H 0 1 N N N 22.673 11.824 25.070 -1.388 -3.362 0.043 H16 4FJ 54 4FJ H17 H17 H 0 1 N N N 20.686 10.784 22.988 -2.439 -5.093 -1.356 H17 4FJ 55 4FJ H18 H18 H 0 1 N N N 21.193 9.915 24.477 -2.206 -5.713 0.297 H18 4FJ 56 4FJ H19 H19 H 0 1 N N N 21.089 14.253 24.751 -4.975 -2.802 0.569 H19 4FJ 57 4FJ H20 H20 H 0 1 N N N 20.616 14.436 23.027 -5.247 -2.190 -1.081 H20 4FJ 58 4FJ H21 H21 H 0 1 N N N 27.285 14.978 20.572 -2.319 3.523 -1.028 H21 4FJ 59 4FJ H22 H22 H 0 1 N N N 26.464 16.571 20.680 -3.667 3.679 0.126 H22 4FJ 60 4FJ H23 H23 H 0 1 N N N 24.588 12.221 23.026 -4.985 -0.815 0.250 H23 4FJ 61 4FJ H24 H24 H 0 1 N N N 18.898 13.332 24.619 -6.012 -4.559 -0.811 H24 4FJ 62 4FJ H25 H25 H 0 1 N N N 19.253 12.484 23.076 -4.711 -4.405 -2.018 H25 4FJ 63 4FJ H26 H26 H 0 1 N N N 22.722 14.810 17.543 -0.228 1.811 -2.290 H26 4FJ 64 4FJ H27 H27 H 0 1 N N N 21.439 14.312 15.497 0.634 1.948 -4.568 H27 4FJ 65 4FJ H28 H28 H 0 1 N N N 18.472 17.160 16.664 4.209 -0.071 -3.436 H28 4FJ 66 4FJ H29 H29 H 0 1 N N N 18.028 17.846 21.250 5.779 -0.645 0.321 H29 4FJ 67 4FJ H30 H30 H 0 1 N N N 20.315 22.089 22.111 3.639 -2.776 4.162 H30 4FJ 68 # 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 4FJ F1 C4 SING N N 1 4FJ C4 C5 DOUB Y N 2 4FJ C4 C3 SING Y N 3 4FJ C5 C6 SING Y N 4 4FJ C3 C2 DOUB Y N 5 4FJ C6 C1 DOUB Y N 6 4FJ C24 O1 SING N N 7 4FJ C24 C23 SING N N 8 4FJ C2 C1 SING Y N 9 4FJ C2 N1 SING Y N 10 4FJ O1 C25 SING N N 11 4FJ C1 C7 SING Y N 12 4FJ C23 C17 SING N N 13 4FJ C25 C26 SING N N 14 4FJ N1 C9 DOUB Y N 15 4FJ C16 C17 SING N N 16 4FJ C16 N2 SING N N 17 4FJ C7 N2 SING N N 18 4FJ C7 C8 DOUB Y N 19 4FJ C17 C26 SING N N 20 4FJ C17 C18 SING N N 21 4FJ N2 C19 SING N N 22 4FJ C9 C8 SING Y N 23 4FJ C9 C10 SING N N 24 4FJ C8 C11 SING N N 25 4FJ C18 C19 DOUB Y N 26 4FJ C18 N4 SING Y N 27 4FJ C19 C22 SING Y N 28 4FJ C10 N3 DOUB Y N 29 4FJ C10 C12 SING Y N 30 4FJ N3 C15 SING Y N 31 4FJ N4 C20 DOUB Y N 32 4FJ C12 C13 DOUB Y N 33 4FJ C22 C21 DOUB Y N 34 4FJ C15 C14 DOUB Y N 35 4FJ C13 C14 SING Y N 36 4FJ C20 C21 SING Y N 37 4FJ C21 N5 SING N N 38 4FJ N5 C30 SING N N 39 4FJ N5 C27 SING N N 40 4FJ C30 C29 SING N N 41 4FJ C28 C27 SING N N 42 4FJ C28 O2 SING N N 43 4FJ C29 O2 SING N N 44 4FJ C11 H1 SING N N 45 4FJ C11 H2 SING N N 46 4FJ C11 H3 SING N N 47 4FJ C13 H4 SING N N 48 4FJ C14 H5 SING N N 49 4FJ C16 H6 SING N N 50 4FJ C16 H7 SING N N 51 4FJ C22 H8 SING N N 52 4FJ C23 H9 SING N N 53 4FJ C23 H10 SING N N 54 4FJ C24 H11 SING N N 55 4FJ C24 H12 SING N N 56 4FJ C25 H13 SING N N 57 4FJ C25 H14 SING N N 58 4FJ C27 H15 SING N N 59 4FJ C27 H16 SING N N 60 4FJ C28 H17 SING N N 61 4FJ C28 H18 SING N N 62 4FJ C30 H19 SING N N 63 4FJ C30 H20 SING N N 64 4FJ C26 H21 SING N N 65 4FJ C26 H22 SING N N 66 4FJ C20 H23 SING N N 67 4FJ C29 H24 SING N N 68 4FJ C29 H25 SING N N 69 4FJ C6 H26 SING N N 70 4FJ C5 H27 SING N N 71 4FJ C3 H28 SING N N 72 4FJ C12 H29 SING N N 73 4FJ C15 H30 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 4FJ SMILES ACDLabs 12.01 "Fc7ccc2c(nc(c1ncccc1)c(c2N5c3cc(cnc3C4(CCOCC4)C5)N6CCOCC6)C)c7" 4FJ InChI InChI 1.03 "InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3" 4FJ InChIKey InChI 1.03 JZYCUVQYCHLFBL-UHFFFAOYSA-N 4FJ SMILES_CANONICAL CACTVS 3.370 "Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7" 4FJ SMILES CACTVS 3.370 "Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7" 4FJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c2ccc(cc2nc1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CCOCC7" 4FJ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c2ccc(cc2nc1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CCOCC7" # 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 4FJ "SYSTEMATIC NAME" ACDLabs 12.01 "1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]" 4FJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(7-fluoranyl-3-methyl-2-pyridin-2-yl-quinolin-4-yl)-6-morpholin-4-yl-spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4FJ "Create component" 2012-06-20 RCSB 4FJ "Initial release" 2012-10-19 RCSB #