data_73J # _chem_comp.id 73J _chem_comp.name "~{N}-[(9~{R})-4-(5-fluoranyl-1~{H}-benzimidazol-2-yl)-9~{H}-fluoren-9-yl]-1~{H}-pyrrolo[2,3-b]pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H18 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2017-08-18 _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 459.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73J _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 5LR7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 73J C4 C1 C 0 1 Y N N 32.088 24.772 11.003 4.602 0.139 -0.484 C4 73J 1 73J C6 C2 C 0 1 Y N N 35.145 23.119 12.080 7.742 -1.285 0.705 C6 73J 2 73J C7 C3 C 0 1 Y N N 33.789 23.055 12.060 6.466 -0.989 1.013 C7 73J 3 73J C8 C4 C 0 1 Y N N 33.332 24.257 11.423 5.875 -0.378 -0.173 C8 73J 4 73J C9 C5 C 0 1 Y N N 34.482 25.004 11.087 6.889 -0.351 -1.151 C9 73J 5 73J C10 C6 C 0 1 N N N 30.823 24.066 11.386 3.510 0.131 0.511 C10 73J 6 73J N3 N1 N 0 1 Y N N 34.459 26.177 10.419 6.639 0.157 -2.348 N3 73J 7 73J C13 C7 C 0 1 Y N N 27.379 23.286 10.229 0.888 -1.990 1.345 C13 73J 8 73J C14 C8 C 0 1 Y N N 24.986 23.585 10.199 -1.338 -2.767 0.909 C14 73J 9 73J C15 C9 C 0 1 Y N N 26.153 23.114 9.602 -0.020 -3.029 1.236 C15 73J 10 73J C1 C10 C 0 1 Y N N 32.061 25.967 10.273 4.410 0.664 -1.764 C1 73J 11 73J C2 C11 C 0 1 Y N N 33.256 26.622 10.015 5.459 0.646 -2.667 C2 73J 12 73J N5 N2 N 0 1 Y N N 35.570 24.292 11.496 8.009 -0.911 -0.582 N5 73J 13 73J N11 N3 N 0 1 N N N 29.748 24.805 11.698 2.301 0.632 0.188 N11 73J 14 73J O12 O1 O 0 1 N N N 30.804 22.846 11.478 3.702 -0.327 1.620 O12 73J 15 73J C16 C12 C 0 1 Y N N 25.037 24.236 11.425 -1.755 -1.471 0.689 C16 73J 16 73J C17 C13 C 0 1 Y N N 26.269 24.419 12.061 -0.844 -0.418 0.790 C17 73J 17 73J C18 C14 C 0 1 Y N N 27.440 23.931 11.463 0.481 -0.692 1.126 C18 73J 18 73J C19 C15 C 0 1 N N R 28.597 24.179 12.360 1.218 0.624 1.174 C19 73J 19 73J C20 C16 C 0 1 Y N N 26.664 25.116 13.311 -1.015 1.043 0.612 C20 73J 20 73J C21 C17 C 0 1 Y N N 28.056 24.977 13.468 0.199 1.684 0.835 C21 73J 21 73J C22 C18 C 0 1 Y N N 28.715 25.563 14.547 0.293 3.057 0.727 C22 73J 22 73J C23 C19 C 0 1 Y N N 28.006 26.301 15.479 -0.821 3.811 0.396 C23 73J 23 73J C24 C20 C 0 1 Y N N 26.638 26.472 15.338 -2.035 3.195 0.171 C24 73J 24 73J C25 C21 C 0 1 Y N N 25.962 25.877 14.267 -2.147 1.810 0.275 C25 73J 25 73J C26 C22 C 0 1 Y N N 24.512 26.111 14.219 -3.446 1.150 0.033 C26 73J 26 73J N27 N4 N 0 1 Y N N 23.948 27.333 14.423 -4.672 1.713 0.269 N27 73J 27 73J N28 N5 N 0 1 Y N N 23.607 25.151 14.061 -3.599 -0.062 -0.445 N28 73J 28 73J C29 C23 C 0 1 Y N N 22.379 25.790 14.193 -4.919 -0.351 -0.539 C29 73J 29 73J C30 C24 C 0 1 Y N N 22.579 27.151 14.420 -5.626 0.777 -0.085 C30 73J 30 73J C31 C25 C 0 1 Y N N 21.517 28.033 14.599 -7.013 0.766 -0.069 C31 73J 31 73J C32 C26 C 0 1 Y N N 20.223 27.526 14.564 -7.696 -0.352 -0.499 C32 73J 32 73J C33 C27 C 0 1 Y N N 20.052 26.169 14.339 -7.004 -1.470 -0.949 C33 73J 33 73J C34 C28 C 0 1 Y N N 21.085 25.279 14.142 -5.626 -1.476 -0.975 C34 73J 34 73J F35 F1 F 0 1 N N N 18.796 25.668 14.373 -7.687 -2.558 -1.367 F35 73J 35 73J H1 H1 H 0 1 N N N 35.795 22.362 12.493 8.450 -1.750 1.375 H1 73J 36 73J H2 H2 H 0 1 N N N 33.175 22.256 12.448 5.974 -1.170 1.957 H2 73J 37 73J H3 H3 H 0 1 N N N 28.282 22.921 9.763 1.916 -2.197 1.605 H3 73J 38 73J H4 H4 H 0 1 N N N 24.036 23.443 9.706 -2.044 -3.580 0.830 H4 73J 39 73J H5 H5 H 0 1 N N N 26.103 22.613 8.647 0.301 -4.046 1.407 H5 73J 40 73J H6 H6 H 0 1 N N N 31.125 26.372 9.917 3.452 1.076 -2.048 H6 73J 41 73J H7 H7 H 0 1 N N N 33.218 27.545 9.456 5.308 1.053 -3.656 H7 73J 42 73J H8 H8 H 0 1 N N N 36.523 24.575 11.389 8.863 -1.023 -1.028 H8 73J 43 73J H9 H9 H 0 1 N N N 29.731 25.781 11.480 2.148 0.997 -0.698 H9 73J 44 73J H10 H10 H 0 1 N N N 24.130 24.599 11.885 -2.786 -1.270 0.438 H10 73J 45 73J H11 H11 H 0 1 N N N 28.923 23.210 12.766 1.619 0.793 2.173 H11 73J 46 73J H12 H12 H 0 1 N N N 29.782 25.441 14.656 1.240 3.546 0.902 H12 73J 47 73J H13 H13 H 0 1 N N N 28.520 26.745 16.319 -0.739 4.884 0.314 H13 73J 48 73J H14 H14 H 0 1 N N N 26.092 27.066 16.056 -2.901 3.788 -0.087 H14 73J 49 73J H15 H15 H 0 1 N N N 24.433 28.198 14.551 -4.839 2.602 0.619 H15 73J 50 73J H17 H17 H 0 1 N N N 21.694 29.086 14.761 -7.557 1.631 0.280 H17 73J 51 73J H18 H18 H 0 1 N N N 19.371 28.174 14.709 -8.776 -0.359 -0.486 H18 73J 52 73J H19 H19 H 0 1 N N N 20.899 24.231 13.956 -5.095 -2.347 -1.328 H19 73J 53 # 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 73J C15 C14 DOUB Y N 1 73J C15 C13 SING Y N 2 73J C2 C1 DOUB Y N 3 73J C2 N3 SING Y N 4 73J C14 C16 SING Y N 5 73J C13 C18 DOUB Y N 6 73J C1 C4 SING Y N 7 73J N3 C9 DOUB Y N 8 73J C4 C10 SING N N 9 73J C4 C8 DOUB Y N 10 73J C9 C8 SING Y N 11 73J C9 N5 SING Y N 12 73J C10 O12 DOUB N N 13 73J C10 N11 SING N N 14 73J C8 C7 SING Y N 15 73J C16 C17 DOUB Y N 16 73J C18 C17 SING Y N 17 73J C18 C19 SING N N 18 73J N5 C6 SING Y N 19 73J N11 C19 SING N N 20 73J C7 C6 DOUB Y N 21 73J C17 C20 SING N N 22 73J C19 C21 SING N N 23 73J C20 C21 DOUB Y N 24 73J C20 C25 SING Y N 25 73J C21 C22 SING Y N 26 73J N28 C29 SING Y N 27 73J N28 C26 DOUB Y N 28 73J C34 C29 DOUB Y N 29 73J C34 C33 SING Y N 30 73J C29 C30 SING Y N 31 73J C26 C25 SING N N 32 73J C26 N27 SING Y N 33 73J C25 C24 DOUB Y N 34 73J C33 F35 SING N N 35 73J C33 C32 DOUB Y N 36 73J C30 N27 SING Y N 37 73J C30 C31 DOUB Y N 38 73J C22 C23 DOUB Y N 39 73J C32 C31 SING Y N 40 73J C24 C23 SING Y N 41 73J C6 H1 SING N N 42 73J C7 H2 SING N N 43 73J C13 H3 SING N N 44 73J C14 H4 SING N N 45 73J C15 H5 SING N N 46 73J C1 H6 SING N N 47 73J C2 H7 SING N N 48 73J N5 H8 SING N N 49 73J N11 H9 SING N N 50 73J C16 H10 SING N N 51 73J C19 H11 SING N N 52 73J C22 H12 SING N N 53 73J C23 H13 SING N N 54 73J C24 H14 SING N N 55 73J N27 H15 SING N N 56 73J C31 H17 SING N N 57 73J C32 H18 SING N N 58 73J C34 H19 SING N N 59 # 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 73J InChI InChI 1.03 "InChI=1S/C28H18FN5O/c29-15-8-9-22-23(14-15)33-27(32-22)21-7-3-6-20-24(21)16-4-1-2-5-17(16)25(20)34-28(35)19-11-13-31-26-18(19)10-12-30-26/h1-14,25H,(H,30,31)(H,32,33)(H,34,35)/t25-/m1/s1" 73J InChIKey InChI 1.03 JWSGPVAHPYSLBX-RUZDIDTESA-N 73J SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2[nH]c(nc2c1)c3cccc4[C@H](NC(=O)c5ccnc6[nH]ccc56)c7ccccc7c34" 73J SMILES CACTVS 3.385 "Fc1ccc2[nH]c(nc2c1)c3cccc4[CH](NC(=O)c5ccnc6[nH]ccc56)c7ccccc7c34" 73J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7ccc(cc7n6)F" 73J SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7ccc(cc7n6)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 73J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[(9~{R})-4-(5-fluoranyl-1~{H}-benzimidazol-2-yl)-9~{H}-fluoren-9-yl]-1~{H}-pyrrolo[2,3-b]pyridine-4-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 73J "Create component" 2016-08-19 EBI 73J "Initial release" 2017-08-23 RCSB #