data_UNS # _chem_comp.id UNS _chem_comp.name "7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-25 _chem_comp.pdbx_modified_date 2020-07-17 _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 445.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNS _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 6X4C _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 UNS CAH C1 C 0 1 Y N N 517.067 -31.313 144.302 2.794 1.737 -0.893 CAH UNS 1 UNS CAI C2 C 0 1 Y N N 516.397 -32.092 145.288 3.665 0.661 -0.654 CAI UNS 2 UNS CAJ C3 C 0 1 Y N N 516.839 -33.381 145.502 3.334 -0.294 0.342 CAJ UNS 3 UNS CAK C4 C 0 1 Y N N 517.925 -33.902 144.755 2.141 -0.147 1.070 CAK UNS 4 UNS CAL C5 C 0 1 Y N N 518.584 -33.127 143.785 1.317 0.912 0.810 CAL UNS 5 UNS CAM C6 C 0 1 Y N N 518.144 -31.827 143.562 1.646 1.852 -0.172 CAM UNS 6 UNS CAY C7 C 0 1 Y N N 515.274 -31.571 146.063 4.858 0.518 -1.386 CAY UNS 7 UNS CAZ C8 C 0 1 Y N N 514.663 -32.360 147.003 5.685 -0.529 -1.140 CAZ UNS 8 UNS CBA C9 C 0 1 Y N N 515.133 -33.706 147.222 5.368 -1.483 -0.155 CBA UNS 9 UNS CBB C10 C 0 1 Y N N 516.199 -34.207 146.487 4.202 -1.370 0.584 CBB UNS 10 UNS CBC C11 C 0 1 N N N 514.477 -34.602 148.254 6.258 -2.579 0.085 CBC UNS 11 UNS NBD N1 N 0 1 N N N 513.993 -35.305 149.035 6.964 -3.448 0.276 NBD UNS 12 UNS C0P C12 C 0 1 N N N 517.177 -35.700 140.415 -1.992 -2.414 -0.272 C0P UNS 13 UNS C00 C13 C 0 1 Y N N 521.754 -32.019 140.433 -2.480 2.871 -0.217 C00 UNS 14 UNS C0D C14 C 0 1 N N N 519.513 -33.542 138.940 -2.665 0.507 -1.515 C0D UNS 15 UNS C0E C15 C 0 1 N N N 518.222 -34.358 138.670 -2.589 -0.903 -2.106 C0E UNS 16 UNS C0K C16 C 0 1 N N N 518.945 -36.751 139.090 -4.246 -2.250 -0.945 C0K UNS 17 UNS C0N C17 C 0 1 N N N 517.835 -38.005 140.856 -3.690 -3.700 0.801 C0N UNS 18 UNS C0O C18 C 0 1 N N N 517.004 -36.834 141.148 -2.333 -3.317 0.672 C0O UNS 19 UNS N0H N2 N 0 1 N N N 518.153 -35.656 139.379 -2.959 -1.882 -1.081 N0H UNS 20 UNS N0M N3 N 0 1 N N N 518.732 -37.854 139.851 -4.613 -3.148 -0.012 N0M UNS 21 UNS O0A O1 O 0 1 N N N 519.692 -33.673 143.021 0.164 1.054 1.515 O0A UNS 22 UNS O0B O2 O 0 1 N N N 519.711 -33.495 140.353 -1.683 0.646 -0.487 O0B UNS 23 UNS O0Q O3 O 0 1 N N N 519.802 -36.775 138.211 -5.088 -1.765 -1.674 O0Q UNS 24 UNS O0S O4 O 0 1 N N N 517.747 -39.062 141.463 -4.022 -4.513 1.645 O0S UNS 25 UNS C01 C19 C 0 1 Y N N 522.709 -31.376 141.253 -2.411 4.095 0.427 C01 UNS 26 UNS C02 C20 C 0 1 Y N N 522.661 -31.494 142.659 -1.482 4.299 1.433 C02 UNS 27 UNS C03 C21 C 0 1 Y N N 521.642 -32.270 143.255 -0.620 3.281 1.798 C03 UNS 28 UNS C04 C22 C 0 1 Y N N 520.675 -32.915 142.436 -0.684 2.055 1.157 C04 UNS 29 UNS C05 C23 C 0 1 Y N N 520.717 -32.807 141.019 -1.618 1.849 0.145 C05 UNS 30 UNS C31 C24 C 0 1 N N N 518.342 -35.323 145.055 1.772 -1.151 2.131 C31 UNS 31 UNS C32 C25 C 0 1 N N N 516.627 -29.893 144.021 3.132 2.764 -1.943 C32 UNS 32 UNS F33 F1 F 0 1 N N N 523.665 -30.645 140.675 -3.252 5.091 0.074 F33 UNS 33 UNS H1 H1 H 0 1 N N N 518.631 -31.212 142.819 0.980 2.681 -0.359 H1 UNS 34 UNS H2 H2 H 0 1 N N N 514.924 -30.563 145.895 5.115 1.242 -2.145 H2 UNS 35 UNS H3 H3 H 0 1 N N N 513.833 -31.975 147.577 6.598 -0.632 -1.707 H3 UNS 36 UNS H4 H4 H 0 1 N N N 516.546 -35.216 146.656 3.962 -2.104 1.339 H4 UNS 37 UNS H5 H5 H 0 1 N N N 516.571 -34.830 140.620 -0.962 -2.110 -0.385 H5 UNS 38 UNS H6 H6 H 0 1 N N N 521.809 -31.914 139.359 -3.208 2.712 -0.999 H6 UNS 39 UNS H7 H7 H 0 1 N N N 520.372 -34.031 138.458 -2.477 1.240 -2.300 H7 UNS 40 UNS H8 H8 H 0 1 N N N 519.401 -32.522 138.544 -3.658 0.671 -1.095 H8 UNS 41 UNS H9 H9 H 0 1 N N N 517.360 -33.750 138.983 -3.276 -0.982 -2.948 H9 UNS 42 UNS H10 H10 H 0 1 N N N 518.160 -34.554 137.589 -1.572 -1.099 -2.446 H10 UNS 43 UNS H11 H11 H 0 1 N N N 516.264 -36.870 141.934 -1.581 -3.742 1.320 H11 UNS 44 UNS H12 H12 H 0 1 N N N 519.304 -38.649 139.646 -5.545 -3.403 0.073 H12 UNS 45 UNS H13 H13 H 0 1 N N N 523.396 -30.996 143.273 -1.430 5.254 1.933 H13 UNS 46 UNS H14 H14 H 0 1 N N N 521.598 -32.373 144.329 0.105 3.443 2.583 H14 UNS 47 UNS H15 H15 H 0 1 N N N 519.103 -35.322 145.849 2.182 -0.834 3.090 H15 UNS 48 UNS H16 H16 H 0 1 N N N 517.466 -35.900 145.387 0.687 -1.220 2.205 H16 UNS 49 UNS H17 H17 H 0 1 N N N 518.760 -35.782 144.147 2.181 -2.126 1.867 H17 UNS 50 UNS H18 H18 H 0 1 N N N 515.861 -29.895 143.232 2.719 2.453 -2.902 H18 UNS 51 UNS H19 H19 H 0 1 N N N 516.208 -29.451 144.937 2.708 3.727 -1.659 H19 UNS 52 UNS H20 H20 H 0 1 N N N 517.492 -29.300 143.690 4.215 2.855 -2.026 H20 UNS 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 UNS O0Q C0K DOUB N N 1 UNS C0E C0D SING N N 2 UNS C0E N0H SING N N 3 UNS C0D O0B SING N N 4 UNS C0K N0H SING N N 5 UNS C0K N0M SING N N 6 UNS N0H C0P SING N N 7 UNS N0M C0N SING N N 8 UNS O0B C05 SING N N 9 UNS C0P C0O DOUB N N 10 UNS C00 C05 DOUB Y N 11 UNS C00 C01 SING Y N 12 UNS F33 C01 SING N N 13 UNS C0N C0O SING N N 14 UNS C0N O0S DOUB N N 15 UNS C05 C04 SING Y N 16 UNS C01 C02 DOUB Y N 17 UNS C04 O0A SING N N 18 UNS C04 C03 DOUB Y N 19 UNS C02 C03 SING Y N 20 UNS O0A CAL SING N N 21 UNS CAM CAL DOUB Y N 22 UNS CAM CAH SING Y N 23 UNS CAL CAK SING Y N 24 UNS C32 CAH SING N N 25 UNS CAH CAI DOUB Y N 26 UNS CAK C31 SING N N 27 UNS CAK CAJ DOUB Y N 28 UNS CAI CAJ SING Y N 29 UNS CAI CAY SING Y N 30 UNS CAJ CBB SING Y N 31 UNS CAY CAZ DOUB Y N 32 UNS CBB CBA DOUB Y N 33 UNS CAZ CBA SING Y N 34 UNS CBA CBC SING N N 35 UNS CBC NBD TRIP N N 36 UNS CAM H1 SING N N 37 UNS CAY H2 SING N N 38 UNS CAZ H3 SING N N 39 UNS CBB H4 SING N N 40 UNS C0P H5 SING N N 41 UNS C00 H6 SING N N 42 UNS C0D H7 SING N N 43 UNS C0D H8 SING N N 44 UNS C0E H9 SING N N 45 UNS C0E H10 SING N N 46 UNS C0O H11 SING N N 47 UNS N0M H12 SING N N 48 UNS C02 H13 SING N N 49 UNS C03 H14 SING N N 50 UNS C31 H15 SING N N 51 UNS C31 H16 SING N N 52 UNS C31 H17 SING N N 53 UNS C32 H18 SING N N 54 UNS C32 H19 SING N N 55 UNS C32 H20 SING N N 56 # # 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 UNS SMILES ACDLabs 12.01 "c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F)C" UNS InChI InChI 1.03 "InChI=1S/C25H20FN3O4/c1-15-11-22(16(2)20-12-17(14-27)3-5-19(15)20)33-21-6-4-18(26)13-23(21)32-10-9-29-8-7-24(30)28-25(29)31/h3-8,11-13H,9-10H2,1-2H3,(H,28,30,31)" UNS InChIKey InChI 1.03 JOZUOHBWIKONKE-UHFFFAOYSA-N UNS SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Oc2ccc(F)cc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" UNS SMILES CACTVS 3.385 "Cc1cc(Oc2ccc(F)cc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" UNS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1ccc(c2)C#N)C)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F" UNS SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1ccc(c2)C#N)C)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)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 UNS "SYSTEMATIC NAME" ACDLabs 12.01 "7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile" UNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-5,8-dimethyl-naphthalene-2-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UNS "Create component" 2020-05-25 RCSB UNS "Initial release" 2020-07-22 RCSB ##