data_8XJ # _chem_comp.id 8XJ _chem_comp.name "4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H24 F2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-17 _chem_comp.pdbx_modified_date 2017-05-05 _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 538.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XJ _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 5PZP _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 8XJ C18 C1 C 0 1 Y N N 21.458 6.229 15.940 2.408 -2.621 -1.828 C18 8XJ 1 8XJ C17 C2 C 0 1 Y N N 20.389 7.060 15.668 3.504 -2.120 -1.155 C17 8XJ 2 8XJ C16 C3 C 0 1 Y N N 20.588 8.259 14.994 3.403 -0.921 -0.447 C16 8XJ 3 8XJ C15 C4 C 0 1 Y N N 21.887 8.647 14.675 2.192 -0.230 -0.421 C15 8XJ 4 8XJ C19 C5 C 0 1 Y N N 22.761 6.561 15.573 1.208 -1.938 -1.810 C19 8XJ 5 8XJ C20 C6 C 0 1 N N N 29.375 8.683 19.157 -5.204 -3.639 0.863 C20 8XJ 6 8XJ C21 C7 C 0 1 Y N N 22.979 7.814 14.945 1.092 -0.742 -1.102 C21 8XJ 7 8XJ C23 C8 C 0 1 Y N N 30.578 11.026 14.019 -6.732 2.261 -0.244 C23 8XJ 8 8XJ C24 C9 C 0 1 Y N N 31.687 11.854 14.013 -8.064 2.413 0.077 C24 8XJ 9 8XJ C11 C10 C 0 1 N N N 17.027 9.186 13.981 6.882 -0.575 1.042 C11 8XJ 10 8XJ C34 C11 C 0 1 Y N N 24.344 8.285 14.553 -0.200 -0.014 -1.079 C34 8XJ 11 8XJ C27 C12 C 0 1 Y N N 30.099 11.672 16.279 -6.734 0.092 0.823 C27 8XJ 12 8XJ C33 C13 C 0 1 Y N N 24.636 8.616 13.227 -0.305 1.245 -1.677 C33 8XJ 13 8XJ F1 F1 F 0 1 N N N 25.000 8.250 16.781 -1.220 -1.804 0.109 F1 8XJ 14 8XJ C2 C14 C 0 1 N N N 23.867 5.557 15.780 0.018 -2.490 -2.553 C2 8XJ 15 8XJ N3 N1 N 0 1 Y N N 15.540 10.910 14.909 7.099 1.251 -0.558 N3 8XJ 16 8XJ C4 C15 C 0 1 Y N N 15.113 11.614 15.972 7.614 2.390 -0.993 C4 8XJ 17 8XJ C5 C16 C 0 1 Y N N 15.618 11.452 17.241 8.580 3.027 -0.230 C5 8XJ 18 8XJ C6 C17 C 0 1 Y N N 16.612 10.505 17.376 8.970 2.442 0.964 C6 8XJ 19 8XJ N7 N2 N 0 1 Y N N 17.081 9.772 16.354 8.410 1.301 1.334 N7 8XJ 20 8XJ C8 C18 C 0 1 N N N 16.770 9.640 12.561 6.859 -0.852 2.547 C8 8XJ 21 8XJ C9 C19 C 0 1 N N N 15.956 8.536 13.133 7.819 -1.626 1.640 C9 8XJ 22 8XJ C10 C20 C 0 1 Y N N 16.507 10.021 15.169 7.494 0.724 0.583 C10 8XJ 23 8XJ O12 O1 O 0 1 N N N 19.583 10.302 14.318 4.487 0.660 0.890 O12 8XJ 24 8XJ N13 N3 N 0 1 N N N 18.273 8.457 14.261 5.747 -1.053 0.249 N13 8XJ 25 8XJ C14 C21 C 0 1 N N N 19.446 9.090 14.494 4.577 -0.384 0.274 C14 8XJ 26 8XJ F22 F2 F 0 1 N N N 33.031 13.402 15.136 -10.038 1.567 1.079 F22 8XJ 27 8XJ C25 C22 C 0 1 Y N N 31.978 12.554 15.154 -8.732 1.413 0.767 C25 8XJ 28 8XJ C26 C23 C 0 1 Y N N 31.234 12.465 16.298 -8.066 0.255 1.138 C26 8XJ 29 8XJ C28 C24 C 0 1 Y N N 29.751 10.949 15.137 -6.055 1.096 0.127 C28 8XJ 30 8XJ N29 N4 N 0 1 N N N 28.833 8.693 17.810 -4.781 -2.437 0.141 N29 8XJ 31 8XJ O30 O2 O 0 1 N N N 27.200 10.205 18.234 -4.182 -1.433 2.030 O30 8XJ 32 8XJ C31 C25 C 0 1 N N N 27.868 9.533 17.441 -4.282 -1.384 0.818 C31 8XJ 33 8XJ C32 C26 C 0 1 Y N N 25.827 9.237 12.896 -1.498 1.930 -1.662 C32 8XJ 34 8XJ C35 C27 C 0 1 Y N N 25.301 8.553 15.510 -1.312 -0.585 -0.467 C35 8XJ 35 8XJ C36 C28 C 0 1 Y N N 26.741 9.489 13.906 -2.617 1.375 -1.049 C36 8XJ 36 8XJ C37 C29 C 0 1 Y N N 26.518 9.144 15.232 -2.519 0.108 -0.453 C37 8XJ 37 8XJ C38 C30 C 0 1 Y N N 27.662 9.637 15.983 -3.859 -0.180 0.095 C38 8XJ 38 8XJ C39 C31 C 0 1 Y N N 28.483 10.227 15.064 -4.632 0.925 -0.218 C39 8XJ 39 8XJ O40 O3 O 0 1 Y N N 27.947 10.147 13.785 -3.883 1.815 -0.890 O40 8XJ 40 8XJ H57 H1 H 0 1 N N N 21.279 5.295 16.452 2.490 -3.549 -2.374 H57 8XJ 41 8XJ H44 H2 H 0 1 N N N 19.395 6.777 15.980 4.441 -2.656 -1.176 H44 8XJ 42 8XJ H43 H3 H 0 1 N N N 22.055 9.608 14.211 2.107 0.695 0.128 H43 8XJ 43 8XJ H59 H4 H 0 1 N N N 30.156 7.912 19.233 -4.355 -4.055 1.406 H59 8XJ 44 8XJ H45 H5 H 0 1 N N N 29.808 9.668 19.385 -5.994 -3.381 1.568 H45 8XJ 45 8XJ H58 H6 H 0 1 N N N 28.571 8.461 19.874 -5.578 -4.377 0.153 H58 8XJ 46 8XJ H42 H7 H 0 1 N N N 30.351 10.432 13.146 -6.214 3.039 -0.786 H42 8XJ 47 8XJ H60 H8 H 0 1 N N N 32.306 11.946 13.133 -8.588 3.313 -0.209 H60 8XJ 48 8XJ H41 H9 H 0 1 N N N 29.475 11.612 17.159 -6.216 -0.810 1.112 H41 8XJ 49 8XJ H64 H10 H 0 1 N N N 23.922 8.384 12.450 0.558 1.684 -2.155 H64 8XJ 50 8XJ H46 H11 H 0 1 N N N 24.327 5.715 16.767 -0.552 -3.142 -1.892 H46 8XJ 51 8XJ H48 H12 H 0 1 N N N 23.453 4.539 15.727 -0.615 -1.667 -2.886 H48 8XJ 52 8XJ H47 H13 H 0 1 N N N 24.629 5.684 14.996 0.361 -3.058 -3.417 H47 8XJ 53 8XJ H49 H14 H 0 1 N N N 14.332 12.345 15.821 7.286 2.817 -1.929 H49 8XJ 54 8XJ H50 H15 H 0 1 N N N 15.259 12.030 18.080 9.019 3.958 -0.559 H50 8XJ 55 8XJ H51 H16 H 0 1 N N N 17.036 10.345 18.356 9.721 2.910 1.584 H51 8XJ 56 8XJ H52 H17 H 0 1 N N N 17.509 9.426 11.775 7.287 -0.096 3.204 H52 8XJ 57 8XJ H53 H18 H 0 1 N N N 16.309 10.621 12.374 6.000 -1.391 2.946 H53 8XJ 58 8XJ H55 H19 H 0 1 N N N 14.894 8.702 13.368 7.591 -2.673 1.443 H55 8XJ 59 8XJ H54 H20 H 0 1 N N N 16.094 7.507 12.769 8.879 -1.378 1.701 H54 8XJ 60 8XJ H56 H21 H 0 1 N N N 18.253 7.457 14.280 5.838 -1.851 -0.295 H56 8XJ 61 8XJ H61 H22 H 0 1 N N N 31.524 12.998 17.191 -8.591 -0.520 1.676 H61 8XJ 62 8XJ H62 H23 H 0 1 N N N 29.196 8.048 17.138 -4.861 -2.398 -0.825 H62 8XJ 63 8XJ H63 H24 H 0 1 N N N 26.039 9.518 11.875 -1.566 2.902 -2.127 H63 8XJ 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 8XJ C8 C9 SING N N 1 8XJ C8 C11 SING N N 2 8XJ C32 C33 DOUB Y N 3 8XJ C32 C36 SING Y N 4 8XJ C9 C11 SING N N 5 8XJ C33 C34 SING Y N 6 8XJ O40 C36 SING Y N 7 8XJ O40 C39 SING Y N 8 8XJ C36 C37 DOUB Y N 9 8XJ C11 N13 SING N N 10 8XJ C11 C10 SING N N 11 8XJ C24 C23 DOUB Y N 12 8XJ C24 C25 SING Y N 13 8XJ C23 C28 SING Y N 14 8XJ N13 C14 SING N N 15 8XJ O12 C14 DOUB N N 16 8XJ C14 C16 SING N N 17 8XJ C34 C21 SING N N 18 8XJ C34 C35 DOUB Y N 19 8XJ C15 C21 DOUB Y N 20 8XJ C15 C16 SING Y N 21 8XJ N3 C10 DOUB Y N 22 8XJ N3 C4 SING Y N 23 8XJ C21 C19 SING Y N 24 8XJ C16 C17 DOUB Y N 25 8XJ C39 C28 SING N N 26 8XJ C39 C38 DOUB Y N 27 8XJ F22 C25 SING N N 28 8XJ C28 C27 DOUB Y N 29 8XJ C25 C26 DOUB Y N 30 8XJ C10 N7 SING Y N 31 8XJ C37 C35 SING Y N 32 8XJ C37 C38 SING Y N 33 8XJ C35 F1 SING N N 34 8XJ C19 C2 SING N N 35 8XJ C19 C18 DOUB Y N 36 8XJ C17 C18 SING Y N 37 8XJ C4 C5 DOUB Y N 38 8XJ C38 C31 SING N N 39 8XJ C27 C26 SING Y N 40 8XJ N7 C6 DOUB Y N 41 8XJ C5 C6 SING Y N 42 8XJ C31 N29 SING N N 43 8XJ C31 O30 DOUB N N 44 8XJ N29 C20 SING N N 45 8XJ C18 H57 SING N N 46 8XJ C17 H44 SING N N 47 8XJ C15 H43 SING N N 48 8XJ C20 H59 SING N N 49 8XJ C20 H45 SING N N 50 8XJ C20 H58 SING N N 51 8XJ C23 H42 SING N N 52 8XJ C24 H60 SING N N 53 8XJ C27 H41 SING N N 54 8XJ C33 H64 SING N N 55 8XJ C2 H46 SING N N 56 8XJ C2 H48 SING N N 57 8XJ C2 H47 SING N N 58 8XJ C4 H49 SING N N 59 8XJ C5 H50 SING N N 60 8XJ C6 H51 SING N N 61 8XJ C8 H52 SING N N 62 8XJ C8 H53 SING N N 63 8XJ C9 H55 SING N N 64 8XJ C9 H54 SING N N 65 8XJ N13 H56 SING N N 66 8XJ C26 H61 SING N N 67 8XJ N29 H62 SING N N 68 8XJ C32 H63 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 8XJ SMILES ACDLabs 12.01 "c1cc(cc(c1C)c2c(F)c4c(cc2)oc(c3ccc(F)cc3)c4C(NC)=O)C(=O)NC6(c5ncccn5)CC6" 8XJ InChI InChI 1.03 "InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)" 8XJ InChIKey InChI 1.03 LZAUGCMVNLZVJV-UHFFFAOYSA-N 8XJ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6" 8XJ SMILES CACTVS 3.385 "CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6" 8XJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F)C(=O)NC)C(=O)NC5(CC5)c6ncccn6" 8XJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F)C(=O)NC)C(=O)NC5(CC5)c6ncccn6" # 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 8XJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide" 8XJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-fluoranyl-2-(4-fluorophenyl)-~{N}-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-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 8XJ "Create component" 2017-03-17 RCSB 8XJ "Initial release" 2017-05-10 RCSB #