data_F8Q # _chem_comp.id F8Q _chem_comp.name "[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-06-08 _chem_comp.pdbx_modified_date 2019-02-01 _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 381.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F8Q _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 6GQY _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 F8Q F17 F1 F 0 1 N N N 71.863 98.516 20.231 -3.116 2.402 -0.670 F17 F8Q 1 F8Q C12 C1 C 0 1 Y N N 71.606 99.764 19.828 -2.080 1.611 -0.317 C12 F8Q 2 F8Q C7 C2 C 0 1 Y N N 71.252 100.044 18.511 -2.317 0.321 0.163 C7 F8Q 3 F8Q C6 C3 C 0 1 Y N N 71.139 99.060 17.409 -3.707 -0.182 0.285 C6 F8Q 4 F8Q C5 C4 C 0 1 Y N N 72.237 98.382 16.921 -4.050 -1.423 -0.249 C5 F8Q 5 F8Q C4 C5 C 0 1 Y N N 72.124 97.485 15.831 -5.349 -1.887 -0.131 C4 F8Q 6 F8Q O13 O1 O 0 1 N N N 73.185 96.783 15.349 -5.688 -3.096 -0.650 O13 F8Q 7 F8Q C14 C6 C 0 1 N N N 74.472 97.356 15.153 -7.046 -3.513 -0.491 C14 F8Q 8 F8Q C3 C7 C 0 1 Y N N 70.926 97.241 15.210 -6.306 -1.118 0.518 C3 F8Q 9 F8Q C2 C8 C 0 1 Y N N 69.828 97.921 15.681 -5.966 0.113 1.048 C2 F8Q 10 F8Q C1 C9 C 0 1 Y N N 69.950 98.828 16.762 -4.672 0.582 0.939 C1 F8Q 11 F8Q C11 C10 C 0 1 Y N N 71.711 100.774 20.775 -0.781 2.074 -0.436 C11 F8Q 12 F8Q O15 O2 O 0 1 N N N 72.061 100.342 22.016 -0.546 3.329 -0.908 O15 F8Q 13 F8Q C16 C11 C 0 1 N N N 73.218 99.518 22.283 -0.489 4.384 0.054 C16 F8Q 14 F8Q C10 C12 C 0 1 Y N N 71.455 102.116 20.484 0.286 1.255 -0.071 C10 F8Q 15 F8Q C9 C13 C 0 1 Y N N 71.129 102.377 19.167 0.047 -0.025 0.411 C9 F8Q 16 F8Q C8 C14 C 0 1 Y N N 71.015 101.371 18.194 -1.245 -0.493 0.526 C8 F8Q 17 F8Q N18 N1 N 0 1 N N N 71.596 103.045 21.463 1.598 1.724 -0.190 N18 F8Q 18 F8Q C19 C15 C 0 1 Y N N 71.674 104.418 21.285 2.671 0.854 0.019 C19 F8Q 19 F8Q C24 C16 C 0 1 Y N N 70.809 105.084 20.423 2.632 -0.436 -0.494 C24 F8Q 20 F8Q C23 C17 C 0 1 Y N N 70.945 106.431 20.095 3.695 -1.293 -0.285 C23 F8Q 21 F8Q C22 C18 C 0 1 Y N N 71.955 107.223 20.611 4.797 -0.868 0.434 C22 F8Q 22 F8Q C21 C19 C 0 1 Y N N 72.851 106.591 21.480 4.839 0.417 0.946 C21 F8Q 23 F8Q C20 C20 C 0 1 Y N N 72.707 105.222 21.815 3.783 1.280 0.735 C20 F8Q 24 F8Q C25 C21 C 0 1 N N N 71.985 108.697 20.179 5.955 -1.806 0.660 C25 F8Q 25 F8Q N26 N2 N 1 1 N N N 72.251 109.731 21.237 6.922 -1.664 -0.437 N26 F8Q 26 F8Q C28 C22 C 0 1 N N N 71.927 111.125 20.814 7.503 -0.315 -0.405 C28 F8Q 27 F8Q C27 C23 C 0 1 N N N 71.587 109.431 22.529 7.990 -2.660 -0.280 C27 F8Q 28 F8Q H1 H1 H 0 1 N N N 73.202 98.539 17.380 -3.305 -2.020 -0.753 H1 F8Q 29 F8Q H2 H2 H 0 1 N N N 75.158 96.592 14.757 -7.181 -4.492 -0.950 H2 F8Q 30 F8Q H3 H3 H 0 1 N N N 74.398 98.188 14.438 -7.287 -3.572 0.570 H3 F8Q 31 F8Q H4 H4 H 0 1 N N N 74.856 97.731 16.113 -7.706 -2.792 -0.974 H4 F8Q 32 F8Q H5 H5 H 0 1 N N N 70.849 96.545 14.387 -7.319 -1.480 0.606 H5 F8Q 33 F8Q H6 H6 H 0 1 N N N 68.863 97.762 15.222 -6.713 0.708 1.552 H6 F8Q 34 F8Q H7 H7 H 0 1 N N N 69.070 99.360 17.092 -4.409 1.544 1.354 H7 F8Q 35 F8Q H8 H8 H 0 1 N N N 73.278 99.308 23.361 -1.440 4.444 0.585 H8 F8Q 36 F8Q H9 H9 H 0 1 N N N 73.130 98.572 21.729 0.312 4.184 0.766 H9 F8Q 37 F8Q H10 H10 H 0 1 N N N 74.127 100.047 21.962 -0.297 5.329 -0.454 H10 F8Q 38 F8Q H11 H11 H 0 1 N N N 70.954 103.401 18.873 0.876 -0.658 0.693 H11 F8Q 39 F8Q H12 H12 H 0 1 N N N 70.739 101.636 17.184 -1.428 -1.490 0.898 H12 F8Q 40 F8Q H13 H13 H 0 1 N N N 71.649 102.707 22.403 1.763 2.652 -0.419 H13 F8Q 41 F8Q H14 H14 H 0 1 N N N 69.992 104.529 19.986 1.772 -0.769 -1.055 H14 F8Q 42 F8Q H15 H15 H 0 1 N N N 70.235 106.874 19.412 3.665 -2.296 -0.684 H15 F8Q 43 F8Q H16 H16 H 0 1 N N N 73.667 107.157 21.903 5.702 0.745 1.507 H16 F8Q 44 F8Q H17 H17 H 0 1 N N N 73.413 104.777 22.501 3.819 2.285 1.131 H17 F8Q 45 F8Q H18 H18 H 0 1 N N N 72.770 108.799 19.415 6.440 -1.563 1.606 H18 F8Q 46 F8Q H19 H19 H 0 1 N N N 71.007 108.928 19.733 5.590 -2.832 0.692 H19 F8Q 47 F8Q H20 H20 H 0 1 N N N 73.236 109.709 21.411 6.454 -1.808 -1.319 H20 F8Q 48 F8Q H21 H21 H 0 1 N N N 72.148 111.819 21.638 8.009 -0.159 0.547 H21 F8Q 49 F8Q H22 H22 H 0 1 N N N 72.534 111.392 19.937 8.221 -0.209 -1.219 H22 F8Q 50 F8Q H23 H23 H 0 1 N N N 70.860 111.191 20.555 6.711 0.425 -0.522 H23 F8Q 51 F8Q H24 H24 H 0 1 N N N 71.822 110.223 23.255 7.558 -3.661 -0.303 H24 F8Q 52 F8Q H25 H25 H 0 1 N N N 70.498 109.382 22.379 8.707 -2.555 -1.094 H25 F8Q 53 F8Q H26 H26 H 0 1 N N N 71.948 108.465 22.911 8.495 -2.504 0.673 H26 F8Q 54 # 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 F8Q C14 O13 SING N N 1 F8Q C3 C2 DOUB Y N 2 F8Q C3 C4 SING Y N 3 F8Q O13 C4 SING N N 4 F8Q C2 C1 SING Y N 5 F8Q C4 C5 DOUB Y N 6 F8Q C1 C6 DOUB Y N 7 F8Q C5 C6 SING Y N 8 F8Q C6 C7 SING N N 9 F8Q C8 C7 DOUB Y N 10 F8Q C8 C9 SING Y N 11 F8Q C7 C12 SING Y N 12 F8Q C9 C10 DOUB Y N 13 F8Q C12 F17 SING N N 14 F8Q C12 C11 DOUB Y N 15 F8Q C23 C24 DOUB Y N 16 F8Q C23 C22 SING Y N 17 F8Q C25 C22 SING N N 18 F8Q C25 N26 SING N N 19 F8Q C24 C19 SING Y N 20 F8Q C10 C11 SING Y N 21 F8Q C10 N18 SING N N 22 F8Q C22 C21 DOUB Y N 23 F8Q C11 O15 SING N N 24 F8Q C28 N26 SING N N 25 F8Q N26 C27 SING N N 26 F8Q C19 N18 SING N N 27 F8Q C19 C20 DOUB Y N 28 F8Q C21 C20 SING Y N 29 F8Q O15 C16 SING N N 30 F8Q C5 H1 SING N N 31 F8Q C14 H2 SING N N 32 F8Q C14 H3 SING N N 33 F8Q C14 H4 SING N N 34 F8Q C3 H5 SING N N 35 F8Q C2 H6 SING N N 36 F8Q C1 H7 SING N N 37 F8Q C16 H8 SING N N 38 F8Q C16 H9 SING N N 39 F8Q C16 H10 SING N N 40 F8Q C9 H11 SING N N 41 F8Q C8 H12 SING N N 42 F8Q N18 H13 SING N N 43 F8Q C24 H14 SING N N 44 F8Q C23 H15 SING N N 45 F8Q C21 H16 SING N N 46 F8Q C20 H17 SING N N 47 F8Q C25 H18 SING N N 48 F8Q C25 H19 SING N N 49 F8Q N26 H20 SING N N 50 F8Q C28 H21 SING N N 51 F8Q C28 H22 SING N N 52 F8Q C28 H23 SING N N 53 F8Q C27 H24 SING N N 54 F8Q C27 H25 SING N N 55 F8Q C27 H26 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 F8Q InChI InChI 1.03 "InChI=1S/C23H25FN2O2/c1-26(2)15-16-8-10-18(11-9-16)25-21-13-12-20(22(24)23(21)28-4)17-6-5-7-19(14-17)27-3/h5-14,25H,15H2,1-4H3/p+1" F8Q InChIKey InChI 1.03 VDMBGVBPYJVMMO-UHFFFAOYSA-O F8Q SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F" F8Q SMILES CACTVS 3.385 "COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F" F8Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[NH+](C)Cc1ccc(cc1)Nc2ccc(c(c2OC)F)c3cccc(c3)OC" F8Q SMILES "OpenEye OEToolkits" 2.0.6 "C[NH+](C)Cc1ccc(cc1)Nc2ccc(c(c2OC)F)c3cccc(c3)OC" # 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 F8Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F8Q "Create component" 2018-06-08 RCSB F8Q "Initial release" 2019-02-06 RCSB #