data_F46 # _chem_comp.id F46 _chem_comp.name "N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H30 F N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-15 _chem_comp.pdbx_modified_date 2013-10-25 _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 567.607 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F46 _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 3UVS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 F46 OAA OAA O 0 1 N N N -0.360 -1.984 -15.316 -5.909 1.370 1.028 OAA F46 1 F46 OAB OAB O 0 1 N N N -2.263 3.917 -23.132 2.768 -2.764 -1.858 OAB F46 2 F46 FAC FAC F 0 1 N N N -4.776 -1.766 -14.909 -6.690 -0.568 -3.133 FAC F46 3 F46 CAD CAD C 0 1 Y N N 0.125 -5.579 -11.955 -10.285 3.701 1.329 CAD F46 4 F46 CAE CAE C 0 1 Y N N -0.449 -6.069 -13.122 -9.095 3.871 2.013 CAE F46 5 F46 CAF CAF C 0 1 Y N N 0.277 -4.197 -11.791 -10.396 2.727 0.352 CAF F46 6 F46 CAG CAG C 0 1 Y N N -0.843 -5.171 -14.125 -8.010 3.069 1.726 CAG F46 7 F46 CAH CAH C 0 1 Y N N -0.134 -3.312 -12.791 -9.318 1.918 0.055 CAH F46 8 F46 CAI CAI C 0 1 Y N N -4.205 -0.610 -18.234 -3.720 -1.983 -1.602 CAI F46 9 F46 CAJ CAJ C 0 1 Y N N -2.766 1.172 -20.254 -1.111 -1.266 -0.760 CAJ F46 10 F46 CAK CAK C 0 1 Y N N -4.822 -0.784 -16.992 -4.662 -1.645 -2.554 CAK F46 11 F46 CAL CAL C 0 1 Y N N -1.637 1.861 -27.515 5.682 -1.229 1.811 CAL F46 12 F46 CAM CAM C 0 1 Y N N -0.804 1.175 -26.640 4.604 -1.903 2.336 CAM F46 13 F46 CAN CAN C 0 1 Y N N -2.642 2.123 -21.276 0.205 -1.349 -1.124 CAN F46 14 F46 CAO CAO C 0 1 Y N N -2.375 -2.032 -17.526 -4.994 -0.823 0.076 CAO F46 15 F46 CAP CAP C 0 1 Y N N -1.639 -0.459 -21.651 -0.729 -2.807 1.067 CAP F46 16 F46 CAQ CAQ C 0 1 Y N N -2.616 3.098 -25.665 4.657 -1.287 -0.347 CAQ F46 17 F46 CAR CAR C 0 1 N N N -6.277 6.277 -29.113 8.731 4.044 -1.911 CAR F46 18 F46 CAS CAS C 0 1 N N N -5.859 6.233 -31.528 7.486 4.322 0.116 CAS F46 19 F46 CAT CAT C 0 1 N N N -3.194 3.035 -29.243 7.830 0.103 0.832 CAT F46 20 F46 CAU CAU C 0 1 N N N -6.098 4.756 -29.158 9.344 2.749 -1.371 CAU F46 21 F46 CAV CAV C 0 1 N N N -5.432 4.758 -31.479 8.086 3.030 0.677 CAV F46 22 F46 CAW CAW C 0 1 N N N -4.551 3.042 -29.963 8.928 0.843 0.065 CAW F46 23 F46 CAX CAX C 0 1 N N N -0.013 0.694 -24.525 2.424 -3.015 2.262 CAX F46 24 F46 NAY NAY N 0 1 N N N -2.422 -3.015 -15.337 -7.060 0.273 -0.523 NAY F46 25 F46 NAZ NAZ N 0 1 N N N -2.289 -1.149 -19.603 -2.929 -1.916 0.678 NAZ F46 26 F46 OBA OBA O 0 1 N N N -5.581 6.896 -30.234 8.403 4.903 -0.815 OBA F46 27 F46 OBB OBB O 0 1 N N N -3.348 3.500 -27.881 6.775 -0.248 -0.067 OBB F46 28 F46 OBC OBC O 0 1 N N N -0.841 -0.140 -23.723 1.472 -3.626 1.430 OBC F46 29 F46 CBD CBD C 0 1 N N N -1.118 -2.890 -14.950 -6.956 1.222 0.428 CBD F46 30 F46 CBE CBE C 0 1 N N N -1.973 2.771 -23.439 2.480 -2.331 -0.759 CBE F46 31 F46 CBF CBF C 0 1 Y N N -2.978 -1.232 -18.476 -3.883 -1.573 -0.284 CBF F46 32 F46 CBG CBG C 0 1 Y N N -2.260 -0.121 -20.456 -1.586 -1.997 0.328 CBG F46 33 F46 CBH CBH C 0 1 Y N N -4.201 -1.598 -16.034 -5.771 -0.897 -2.199 CBH F46 34 F46 CBI CBI C 0 1 Y N N -2.537 2.816 -27.027 5.714 -0.915 0.458 CBI F46 35 F46 CBJ CBJ C 0 1 Y N N -0.704 -3.796 -13.961 -8.115 2.085 0.742 CBJ F46 36 F46 CBK CBK C 0 1 Y N N -0.886 1.468 -25.275 3.526 -2.287 1.538 CBK F46 37 F46 CBL CBL C 0 1 Y N N -2.975 -2.217 -16.293 -5.939 -0.484 -0.882 CBL F46 38 F46 CBM CBM C 0 1 Y N N -1.497 0.468 -22.667 0.608 -2.884 0.713 CBM F46 39 F46 CBN CBN C 0 1 Y N N -2.002 1.768 -22.479 1.066 -2.170 -0.394 CBN F46 40 F46 CBO CBO C 0 1 Y N N -1.771 2.428 -24.784 3.556 -1.976 0.188 CBO F46 41 F46 NBP NBP N 0 1 N N N -5.017 4.428 -30.106 8.401 2.120 -0.434 NBP F46 42 F46 HAD HAD H 0 1 N N N 0.451 -6.258 -11.181 -11.133 4.328 1.560 HAD F46 43 F46 HAE HAE H 0 1 N N N -0.590 -7.131 -13.255 -9.016 4.633 2.775 HAE F46 44 F46 HAF HAF H 0 1 N N N 0.716 -3.811 -10.883 -11.328 2.599 -0.179 HAF F46 45 F46 HAG HAG H 0 1 N N N -1.263 -5.554 -15.043 -7.081 3.203 2.261 HAG F46 46 F46 HAH HAH H 0 1 N N N -0.008 -2.248 -12.654 -9.406 1.158 -0.707 HAH F46 47 F46 HAI HAI H 0 1 N N N -4.671 -0.003 -18.996 -2.858 -2.571 -1.881 HAI F46 48 F46 HAJ HAJ H 0 1 N N N -3.246 1.431 -19.322 -1.783 -0.628 -1.314 HAJ F46 49 F46 HAK HAK H 0 1 N N N -5.762 -0.299 -16.774 -4.533 -1.965 -3.578 HAK F46 50 F46 HAL HAL H 0 1 N N N -1.590 1.657 -28.575 6.504 -0.943 2.451 HAL F46 51 F46 HAM HAM H 0 1 N N N -0.110 0.433 -27.005 4.591 -2.141 3.389 HAM F46 52 F46 HAN HAN H 0 1 N N N -3.034 3.120 -21.142 0.573 -0.785 -1.968 HAN F46 53 F46 HAO HAO H 0 1 N N N -1.434 -2.514 -17.746 -5.122 -0.504 1.099 HAO F46 54 F46 HAP HAP H 0 1 N N N -1.261 -1.461 -21.789 -1.102 -3.369 1.910 HAP F46 55 F46 HAQ HAQ H 0 1 N N N -3.323 3.827 -25.297 4.676 -1.046 -1.400 HAQ F46 56 F46 HAR HAR H 0 1 N N N -7.348 6.519 -29.171 9.450 4.543 -2.561 HAR F46 57 F46 HARA HARA H 0 0 N N N -5.864 6.664 -28.170 7.828 3.812 -2.475 HARA F46 58 F46 HAS HAS H 0 1 N N N -5.300 6.745 -32.325 6.546 4.098 -0.389 HAS F46 59 F46 HASA HASA H 0 0 N N N -6.937 6.291 -31.740 7.303 5.022 0.932 HASA F46 60 F46 HAT HAT H 0 1 N N N -2.793 2.011 -29.234 8.243 -0.802 1.277 HAT F46 61 F46 HATA HATA H 0 0 N N N -2.496 3.697 -29.776 7.438 0.748 1.618 HATA F46 62 F46 HAU HAU H 0 1 N N N -5.835 4.386 -28.156 9.543 2.068 -2.198 HAU F46 63 F46 HAUA HAUA H 0 0 N N N -7.035 4.284 -29.489 10.275 2.976 -0.852 HAUA F46 64 F46 HAV HAV H 0 1 N N N -6.277 4.119 -31.773 8.997 3.261 1.228 HAV F46 65 F46 HAVA HAVA H 0 0 N N N -4.591 4.594 -32.169 7.367 2.555 1.344 HAVA F46 66 F46 HAW HAW H 0 1 N N N -4.441 2.587 -30.958 9.771 1.032 0.730 HAW F46 67 F46 HAWA HAWA H 0 0 N N N -5.282 2.467 -29.375 9.258 0.233 -0.776 HAWA F46 68 F46 HAX HAX H 0 1 N N N 0.620 1.332 -23.891 1.910 -2.305 2.910 HAX F46 69 F46 HAXA HAXA H 0 0 N N N 0.624 0.085 -25.183 2.875 -3.783 2.891 HAXA F46 70 F46 HNAY HNAY H 0 0 N N N -2.990 -3.715 -14.904 -7.912 0.114 -0.958 HNAY F46 71 F46 HNAZ HNAZ H 0 0 N N N -1.729 -1.942 -19.842 -3.204 -2.098 1.591 HNAZ F46 72 # 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 F46 OAA CBD DOUB N N 1 F46 OAB CBE DOUB N N 2 F46 FAC CBH SING N N 3 F46 CAD CAE DOUB Y N 4 F46 CAD CAF SING Y N 5 F46 CAE CAG SING Y N 6 F46 CAF CAH DOUB Y N 7 F46 CAG CBJ DOUB Y N 8 F46 CAH CBJ SING Y N 9 F46 CAI CAK DOUB Y N 10 F46 CAI CBF SING Y N 11 F46 CAJ CAN SING Y N 12 F46 CAJ CBG DOUB Y N 13 F46 CAK CBH SING Y N 14 F46 CAL CAM DOUB Y N 15 F46 CAL CBI SING Y N 16 F46 CAM CBK SING Y N 17 F46 CAN CBN DOUB Y N 18 F46 CAO CBF DOUB Y N 19 F46 CAO CBL SING Y N 20 F46 CAP CBG SING Y N 21 F46 CAP CBM DOUB Y N 22 F46 CAQ CBI DOUB Y N 23 F46 CAQ CBO SING Y N 24 F46 CAR CAU SING N N 25 F46 CAR OBA SING N N 26 F46 CAS CAV SING N N 27 F46 CAS OBA SING N N 28 F46 CAT CAW SING N N 29 F46 CAT OBB SING N N 30 F46 CAU NBP SING N N 31 F46 CAV NBP SING N N 32 F46 CAW NBP SING N N 33 F46 CAX OBC SING N N 34 F46 CAX CBK SING N N 35 F46 NAY CBD SING N N 36 F46 NAY CBL SING N N 37 F46 NAZ CBF SING N N 38 F46 NAZ CBG SING N N 39 F46 OBB CBI SING N N 40 F46 OBC CBM SING N N 41 F46 CBD CBJ SING N N 42 F46 CBE CBN SING N N 43 F46 CBE CBO SING N N 44 F46 CBH CBL DOUB Y N 45 F46 CBK CBO DOUB Y N 46 F46 CBM CBN SING Y N 47 F46 CAD HAD SING N N 48 F46 CAE HAE SING N N 49 F46 CAF HAF SING N N 50 F46 CAG HAG SING N N 51 F46 CAH HAH SING N N 52 F46 CAI HAI SING N N 53 F46 CAJ HAJ SING N N 54 F46 CAK HAK SING N N 55 F46 CAL HAL SING N N 56 F46 CAM HAM SING N N 57 F46 CAN HAN SING N N 58 F46 CAO HAO SING N N 59 F46 CAP HAP SING N N 60 F46 CAQ HAQ SING N N 61 F46 CAR HAR SING N N 62 F46 CAR HARA SING N N 63 F46 CAS HAS SING N N 64 F46 CAS HASA SING N N 65 F46 CAT HAT SING N N 66 F46 CAT HATA SING N N 67 F46 CAU HAU SING N N 68 F46 CAU HAUA SING N N 69 F46 CAV HAV SING N N 70 F46 CAV HAVA SING N N 71 F46 CAW HAW SING N N 72 F46 CAW HAWA SING N N 73 F46 CAX HAX SING N N 74 F46 CAX HAXA SING N N 75 F46 NAY HNAY SING N N 76 F46 NAZ HNAZ SING N N 77 # 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 F46 SMILES ACDLabs 12.01 "Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5" F46 InChI InChI 1.03 "InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)" F46 InChIKey InChI 1.03 OPUXVIDSMSFXIU-UHFFFAOYSA-N F46 SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6" F46 SMILES CACTVS 3.370 "Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6" F46 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)OCCN6CCOCC6" F46 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)OCCN6CCOCC6" # 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 F46 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide" F46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-fluoranyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxidanylidene-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]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 F46 "Create component" 2011-12-15 PDBJ F46 "Initial release" 2013-10-30 RCSB #