data_FJI # _chem_comp.id FJI _chem_comp.name "3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H31 F N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-11 _chem_comp.pdbx_modified_date 2017-09-01 _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 594.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJI _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 5MTX _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 FJI CAH C1 C 0 1 N N N 20.318 12.019 -27.263 -10.299 -2.595 -0.007 CAH FJI 1 FJI CBA C2 C 0 1 N N N 19.543 12.865 -28.183 -11.561 -3.241 -0.586 CBA FJI 2 FJI OBN O1 O 0 1 N N N 19.375 12.294 -29.543 -12.637 -3.088 0.343 OBN FJI 3 FJI CBI C3 C 0 1 N N N 20.038 11.090 -29.979 -12.932 -1.726 0.663 CBI FJI 4 FJI CBB C4 C 0 1 N N N 19.779 10.081 -28.868 -11.685 -1.064 1.255 CBB FJI 5 FJI NAC N1 N 0 1 N N N 20.417 10.570 -27.599 -10.573 -1.183 0.299 NAC FJI 6 FJI CBG C5 C 0 1 N N N 21.850 10.233 -27.398 -9.369 -0.510 0.805 CBG FJI 7 FJI CBH C6 C 0 1 N N N 22.221 8.771 -27.649 -8.320 -0.437 -0.306 CBH FJI 8 FJI NAA N2 N 0 1 N N N 21.290 7.890 -26.879 -7.120 0.235 0.199 NAA FJI 9 FJI CAX C7 C 0 1 N N N 21.060 6.646 -27.244 -6.057 0.414 -0.610 CAX FJI 10 FJI OBP O2 O 0 1 N N N 21.669 6.181 -28.210 -6.095 0.019 -1.759 OBP FJI 11 FJI CBE C8 C 0 1 Y N N 20.142 5.855 -26.439 -4.846 1.092 -0.101 CBE FJI 12 FJI CAE C9 C 0 1 Y N N 20.245 4.440 -26.461 -3.748 1.286 -0.928 CAE FJI 13 FJI CBC C10 C 0 1 Y N N 19.388 3.632 -25.689 -2.597 1.929 -0.449 CBC FJI 14 FJI CAP C11 C 0 1 N N N 19.577 2.230 -25.732 -1.488 2.089 -1.412 CAP FJI 15 FJI OBQ O3 O 0 1 N N N 19.883 1.749 -26.825 -1.732 2.430 -2.553 OBQ FJI 16 FJI CAG C12 C 0 1 Y N N 19.181 6.453 -25.622 -4.793 1.549 1.219 CAG FJI 17 FJI CAW C13 C 0 1 Y N N 18.320 5.630 -24.853 -3.662 2.177 1.682 CAW FJI 18 FJI CAO C14 C 0 1 Y N N 18.418 4.235 -24.908 -2.548 2.374 0.863 CAO FJI 19 FJI CBD C15 C 0 1 N N N 17.554 3.491 -24.066 -1.390 3.074 1.525 CBD FJI 20 FJI OBO O4 O 0 1 N N N 18.427 2.986 -22.965 -0.382 3.509 0.647 OBO FJI 21 FJI CAF C16 C 0 1 Y N N 19.214 1.897 -23.268 0.416 2.623 0.024 CAF FJI 22 FJI CAL C17 C 0 1 Y N N 19.490 1.174 -22.130 1.739 2.466 0.403 CAL FJI 23 FJI CAK C18 C 0 1 Y N N 19.696 1.499 -24.526 -0.096 1.843 -1.013 CAK FJI 24 FJI CAJ C19 C 0 1 Y N N 20.378 0.259 -24.535 0.693 0.880 -1.642 CAJ FJI 25 FJI CAQ C20 C 0 1 Y N N 20.663 -0.487 -23.392 1.994 0.720 -1.251 CAQ FJI 26 FJI CAV C21 C 0 1 Y N N 20.240 -0.023 -22.155 2.525 1.514 -0.236 CAV FJI 27 FJI NAB N3 N 0 1 N N N 20.436 -0.661 -20.939 3.854 1.353 0.139 NAB FJI 28 FJI CAN C22 C 0 1 Y N N 21.144 -1.823 -20.686 4.441 0.085 0.107 CAN FJI 29 FJI CBF C23 C 0 1 Y N N 20.561 -2.763 -19.784 5.816 -0.041 -0.037 CBF FJI 30 FJI CAS C24 C 0 1 Y N N 22.421 -2.127 -21.226 3.650 -1.051 0.225 CAS FJI 31 FJI CAU C25 C 0 1 Y N N 23.080 -3.305 -20.864 4.229 -2.305 0.193 CAU FJI 32 FJI CBL C26 C 0 1 Y N N 22.505 -4.159 -19.970 5.598 -2.434 0.043 CBL FJI 33 FJI FBR F1 F 0 1 N N N 23.127 -5.245 -19.653 6.161 -3.662 0.012 FBR FJI 34 FJI CAI C27 C 0 1 Y N N 21.215 -3.897 -19.416 6.396 -1.301 -0.069 CAI FJI 35 FJI NAD N4 N 0 1 N N N 20.752 -4.764 -18.497 7.782 -1.431 -0.215 NAD FJI 36 FJI CAM C28 C 0 1 N N N 19.450 -5.203 -18.494 8.606 -0.520 0.340 CAM FJI 37 FJI OBM O5 O 0 1 N N N 18.610 -4.873 -19.321 8.145 0.455 0.900 OBM FJI 38 FJI CBK C29 C 0 1 Y N N 19.038 -6.063 -17.467 10.070 -0.708 0.267 CBK FJI 39 FJI CAR C30 C 0 1 Y N N 19.303 -5.784 -16.143 10.927 0.233 0.840 CAR FJI 40 FJI CAY C31 C 0 1 Y N N 18.876 -6.602 -15.094 12.293 0.052 0.768 CAY FJI 41 FJI CAZ C32 C 0 1 Y N N 18.151 -7.753 -15.383 12.814 -1.059 0.129 CAZ FJI 42 FJI CAT C33 C 0 1 Y N N 17.886 -8.075 -16.738 11.970 -1.995 -0.442 CAT FJI 43 FJI CBJ C34 C 0 1 Y N N 18.304 -7.217 -17.791 10.602 -1.830 -0.371 CBJ FJI 44 FJI H1 H1 H 0 1 N N N 21.341 12.421 -27.224 -10.009 -3.116 0.906 H1 FJI 45 FJI H2 H2 H 0 1 N N N 19.854 12.098 -26.269 -9.490 -2.659 -0.735 H2 FJI 46 FJI H3 H3 H 0 1 N N N 20.057 13.833 -28.277 -11.820 -2.755 -1.526 H3 FJI 47 FJI H4 H4 H 0 1 N N N 18.544 13.021 -27.749 -11.379 -4.301 -0.762 H4 FJI 48 FJI H5 H5 H 0 1 N N N 19.614 10.737 -30.930 -13.231 -1.196 -0.241 H5 FJI 49 FJI H6 H6 H 0 1 N N N 21.117 11.264 -30.101 -13.743 -1.690 1.391 H6 FJI 50 FJI H7 H7 H 0 1 N N N 18.695 9.971 -28.716 -11.888 -0.011 1.447 H7 FJI 51 FJI H8 H8 H 0 1 N N N 20.211 9.108 -29.146 -11.417 -1.561 2.188 H8 FJI 52 FJI H10 H10 H 0 1 N N N 22.113 10.476 -26.358 -9.626 0.498 1.130 H10 FJI 53 FJI H11 H11 H 0 1 N N N 22.444 10.856 -28.082 -8.967 -1.071 1.648 H11 FJI 54 FJI H12 H12 H 0 1 N N N 22.135 8.548 -28.723 -8.063 -1.445 -0.631 H12 FJI 55 FJI H13 H13 H 0 1 N N N 23.255 8.592 -27.319 -8.723 0.125 -1.149 H13 FJI 56 FJI H14 H14 H 0 1 N N N 20.832 8.254 -26.068 -7.090 0.550 1.116 H14 FJI 57 FJI H15 H15 H 0 1 N N N 20.995 3.973 -27.082 -3.781 0.939 -1.951 H15 FJI 58 FJI H16 H16 H 0 1 N N N 19.095 7.529 -25.576 -5.641 1.411 1.873 H16 FJI 59 FJI H17 H17 H 0 1 N N N 17.577 6.086 -24.215 -3.634 2.526 2.703 H17 FJI 60 FJI H18 H18 H 0 1 N N N 16.758 4.135 -23.664 -1.774 3.940 2.064 H18 FJI 61 FJI H19 H19 H 0 1 N N N 17.104 2.653 -24.618 -0.944 2.393 2.250 H19 FJI 62 FJI H20 H20 H 0 1 N N N 19.119 1.535 -21.182 2.156 3.079 1.189 H20 FJI 63 FJI H21 H21 H 0 1 N N N 20.698 -0.135 -25.488 0.281 0.267 -2.430 H21 FJI 64 FJI H22 H22 H 0 1 N N N 21.207 -1.417 -23.469 2.613 -0.024 -1.731 H22 FJI 65 FJI H23 H23 H 0 1 N N N 20.012 -0.226 -20.144 4.374 2.121 0.424 H23 FJI 66 FJI H24 H24 H 0 1 N N N 19.577 -2.569 -19.384 6.433 0.841 -0.125 H24 FJI 67 FJI H25 H25 H 0 1 N N N 22.886 -1.444 -21.921 2.580 -0.953 0.342 H25 FJI 68 FJI H26 H26 H 0 1 N N N 24.044 -3.539 -21.292 3.611 -3.186 0.285 H26 FJI 69 FJI H27 H27 H 0 1 N N N 21.377 -5.100 -17.792 8.149 -2.176 -0.715 H27 FJI 70 FJI H28 H28 H 0 1 N N N 19.866 -4.893 -15.906 10.522 1.101 1.339 H28 FJI 71 FJI H29 H29 H 0 1 N N N 19.106 -6.344 -14.071 12.957 0.779 1.212 H29 FJI 72 FJI H30 H30 H 0 1 N N N 17.795 -8.391 -14.588 13.884 -1.196 0.076 H30 FJI 73 FJI H31 H31 H 0 1 N N N 17.358 -8.987 -16.974 12.383 -2.860 -0.940 H31 FJI 74 FJI H32 H32 H 0 1 N N N 18.063 -7.447 -18.818 9.945 -2.564 -0.813 H32 FJI 75 # 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 FJI CBI OBN SING N N 1 FJI CBI CBB SING N N 2 FJI OBN CBA SING N N 3 FJI CBB NAC SING N N 4 FJI OBP CAX DOUB N N 5 FJI CBA CAH SING N N 6 FJI CBH CBG SING N N 7 FJI CBH NAA SING N N 8 FJI NAC CBG SING N N 9 FJI NAC CAH SING N N 10 FJI CAX NAA SING N N 11 FJI CAX CBE SING N N 12 FJI OBQ CAP DOUB N N 13 FJI CAE CBE DOUB Y N 14 FJI CAE CBC SING Y N 15 FJI CBE CAG SING Y N 16 FJI CAP CBC SING N N 17 FJI CAP CAK SING N N 18 FJI CBC CAO DOUB Y N 19 FJI CAG CAW DOUB Y N 20 FJI CAO CAW SING Y N 21 FJI CAO CBD SING N N 22 FJI CAJ CAK DOUB Y N 23 FJI CAJ CAQ SING Y N 24 FJI CAK CAF SING Y N 25 FJI CBD OBO SING N N 26 FJI CAQ CAV DOUB Y N 27 FJI CAF OBO SING N N 28 FJI CAF CAL DOUB Y N 29 FJI CAV CAL SING Y N 30 FJI CAV NAB SING N N 31 FJI CAS CAU DOUB Y N 32 FJI CAS CAN SING Y N 33 FJI NAB CAN SING N N 34 FJI CAU CBL SING Y N 35 FJI CAN CBF DOUB Y N 36 FJI CBL FBR SING N N 37 FJI CBL CAI DOUB Y N 38 FJI CBF CAI SING Y N 39 FJI CAI NAD SING N N 40 FJI OBM CAM DOUB N N 41 FJI NAD CAM SING N N 42 FJI CAM CBK SING N N 43 FJI CBJ CBK DOUB Y N 44 FJI CBJ CAT SING Y N 45 FJI CBK CAR SING Y N 46 FJI CAT CAZ DOUB Y N 47 FJI CAR CAY DOUB Y N 48 FJI CAZ CAY SING Y N 49 FJI CAH H1 SING N N 50 FJI CAH H2 SING N N 51 FJI CBA H3 SING N N 52 FJI CBA H4 SING N N 53 FJI CBI H5 SING N N 54 FJI CBI H6 SING N N 55 FJI CBB H7 SING N N 56 FJI CBB H8 SING N N 57 FJI CBG H10 SING N N 58 FJI CBG H11 SING N N 59 FJI CBH H12 SING N N 60 FJI CBH H13 SING N N 61 FJI NAA H14 SING N N 62 FJI CAE H15 SING N N 63 FJI CAG H16 SING N N 64 FJI CAW H17 SING N N 65 FJI CBD H18 SING N N 66 FJI CBD H19 SING N N 67 FJI CAL H20 SING N N 68 FJI CAJ H21 SING N N 69 FJI CAQ H22 SING N N 70 FJI NAB H23 SING N N 71 FJI CBF H24 SING N N 72 FJI CAS H25 SING N N 73 FJI CAU H26 SING N N 74 FJI NAD H27 SING N N 75 FJI CAR H28 SING N N 76 FJI CAY H29 SING N N 77 FJI CAZ H30 SING N N 78 FJI CAT H31 SING N N 79 FJI CBJ H32 SING N N 80 # 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 FJI InChI InChI 1.03 "InChI=1S/C34H31FN4O5/c35-29-11-9-25(19-30(29)38-34(42)22-4-2-1-3-5-22)37-26-8-10-27-31(20-26)44-21-24-7-6-23(18-28(24)32(27)40)33(41)36-12-13-39-14-16-43-17-15-39/h1-11,18-20,37H,12-17,21H2,(H,36,41)(H,38,42)" FJI InChIKey InChI 1.03 KZWLZLUTYGMNBM-UHFFFAOYSA-N FJI SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4COc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6" FJI SMILES CACTVS 3.385 "Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4COc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6" FJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6" FJI SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6" # 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 FJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJI "Create component" 2017-01-11 RCSB FJI "Initial release" 2017-09-06 RCSB #