data_F8T # _chem_comp.id F8T _chem_comp.name "[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N2 O" _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 333.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F8T _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 6GQW _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 F8T C1 C1 C 0 1 Y N N 70.359 99.245 16.321 4.763 1.180 -0.942 C1 F8T 1 F8T C2 C2 C 0 1 Y N N 70.373 98.270 15.339 6.059 0.723 -1.079 C2 F8T 2 F8T C3 C3 C 0 1 Y N N 71.476 97.472 15.157 6.432 -0.485 -0.522 C3 F8T 3 F8T C4 C4 C 0 1 Y N N 72.578 97.682 15.951 5.507 -1.247 0.178 C4 F8T 4 F8T C5 C5 C 0 1 Y N N 72.530 98.567 17.023 4.205 -0.797 0.321 C5 F8T 5 F8T C6 C6 C 0 1 Y N N 71.400 99.361 17.232 3.828 0.421 -0.240 C6 F8T 6 F8T C7 C7 C 0 1 Y N N 71.435 100.479 18.234 2.437 0.913 -0.086 C7 F8T 7 F8T C8 C8 C 0 1 Y N N 72.204 100.397 19.392 2.062 2.134 -0.644 C8 F8T 8 F8T C9 C9 C 0 1 Y N N 72.226 101.419 20.327 0.768 2.589 -0.499 C9 F8T 9 F8T C10 C10 C 0 1 Y N N 71.560 102.610 20.077 -0.162 1.830 0.202 C10 F8T 10 F8T C11 C11 C 0 1 Y N N 70.879 102.757 18.872 0.210 0.612 0.760 C11 F8T 11 F8T C12 C12 C 0 1 Y N N 70.812 101.701 17.972 1.501 0.151 0.612 C12 F8T 12 F8T O13 O1 O 0 1 N N N 73.609 97.023 15.323 5.878 -2.435 0.724 O13 F8T 13 F8T C14 C13 C 0 1 N N N 74.921 97.097 15.880 7.237 -2.838 0.538 C14 F8T 14 F8T N15 N1 N 0 1 N N N 71.586 103.598 21.080 -1.471 2.293 0.348 N15 F8T 15 F8T C16 C14 C 0 1 Y N N 71.913 104.966 21.004 -2.530 1.384 0.407 C16 F8T 16 F8T C17 C15 C 0 1 Y N N 73.046 105.495 21.612 -3.711 1.732 1.050 C17 F8T 17 F8T C18 C16 C 0 1 Y N N 73.230 106.867 21.667 -4.757 0.832 1.107 C18 F8T 18 F8T C19 C17 C 0 1 Y N N 72.296 107.738 21.111 -4.628 -0.416 0.525 C19 F8T 19 F8T C20 C18 C 0 1 Y N N 71.181 107.195 20.493 -3.454 -0.767 -0.115 C20 F8T 20 F8T C21 C19 C 0 1 Y N N 70.994 105.828 20.428 -2.407 0.131 -0.181 C21 F8T 21 F8T C22 C20 C 0 1 N N N 72.527 109.234 21.098 -5.771 -1.397 0.589 C22 F8T 22 F8T N23 N2 N 1 1 N N N 72.016 109.929 22.294 -6.641 -1.212 -0.580 N23 F8T 23 F8T C24 C21 C 0 1 N N N 70.569 109.807 22.404 -5.901 -1.557 -1.801 C24 F8T 24 F8T C25 C22 C 0 1 N N N 72.399 111.349 22.273 -7.818 -2.083 -0.458 C25 F8T 25 F8T H1 H1 H 0 1 N N N 69.524 99.927 16.380 4.475 2.126 -1.375 H1 F8T 26 F8T H2 H2 H 0 1 N N N 69.507 98.135 14.708 6.782 1.312 -1.624 H2 F8T 27 F8T H3 H3 H 0 1 N N N 71.477 96.696 14.406 7.447 -0.838 -0.633 H3 F8T 28 F8T H4 H4 H 0 1 N N N 73.371 98.641 17.697 3.484 -1.388 0.865 H4 F8T 29 F8T H5 H5 H 0 1 N N N 72.799 99.513 19.566 2.784 2.724 -1.188 H5 F8T 30 F8T H6 H6 H 0 1 N N N 72.764 101.288 21.254 0.478 3.535 -0.931 H6 F8T 31 F8T H7 H7 H 0 1 N N N 70.401 103.696 18.636 -0.514 0.024 1.305 H7 F8T 32 F8T H8 H8 H 0 1 N N N 70.266 101.828 17.049 1.788 -0.798 1.040 H8 F8T 33 F8T H9 H9 H 0 1 N N N 75.618 96.518 15.256 7.400 -3.801 1.022 H9 F8T 34 F8T H10 H10 H 0 1 N N N 75.246 98.147 15.914 7.446 -2.927 -0.528 H10 F8T 35 F8T H11 H11 H 0 1 N N N 74.910 96.683 16.899 7.900 -2.093 0.978 H11 F8T 36 F8T H12 H12 H 0 1 N N N 71.332 103.277 21.992 -1.645 3.245 0.408 H12 F8T 37 F8T H13 H13 H 0 1 N N N 73.784 104.835 22.042 -3.812 2.707 1.505 H13 F8T 38 F8T H14 H14 H 0 1 N N N 74.110 107.267 22.148 -5.675 1.102 1.606 H14 F8T 39 F8T H15 H15 H 0 1 N N N 70.445 107.852 20.054 -3.357 -1.742 -0.568 H15 F8T 40 F8T H16 H16 H 0 1 N N N 70.126 105.429 19.925 -1.490 -0.143 -0.681 H16 F8T 41 F8T H17 H17 H 0 1 N N N 73.609 109.416 21.028 -5.378 -2.413 0.592 H17 F8T 42 F8T H18 H18 H 0 1 N N N 72.026 109.654 20.213 -6.345 -1.226 1.500 H18 F8T 43 F8T H19 H19 H 0 1 N N N 72.430 109.506 23.100 -6.939 -0.249 -0.629 H19 F8T 44 F8T H20 H20 H 0 1 N N N 70.223 110.336 23.305 -5.028 -0.911 -1.892 H20 F8T 45 F8T H21 H21 H 0 1 N N N 70.095 110.249 21.515 -5.579 -2.597 -1.749 H21 F8T 46 F8T H22 H22 H 0 1 N N N 70.295 108.744 22.475 -6.546 -1.420 -2.669 H22 F8T 47 F8T H23 H23 H 0 1 N N N 72.009 111.848 23.172 -8.367 -1.827 0.448 H23 F8T 48 F8T H24 H24 H 0 1 N N N 73.496 111.433 22.254 -8.463 -1.946 -1.325 H24 F8T 49 F8T H25 H25 H 0 1 N N N 71.979 111.829 21.376 -7.496 -3.123 -0.405 H25 F8T 50 # 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 F8T C3 C2 DOUB Y N 1 F8T C3 C4 SING Y N 2 F8T O13 C14 SING N N 3 F8T O13 C4 SING N N 4 F8T C2 C1 SING Y N 5 F8T C4 C5 DOUB Y N 6 F8T C1 C6 DOUB Y N 7 F8T C5 C6 SING Y N 8 F8T C6 C7 SING N N 9 F8T C12 C7 DOUB Y N 10 F8T C12 C11 SING Y N 11 F8T C7 C8 SING Y N 12 F8T C11 C10 DOUB Y N 13 F8T C8 C9 DOUB Y N 14 F8T C10 C9 SING Y N 15 F8T C10 N15 SING N N 16 F8T C21 C20 DOUB Y N 17 F8T C21 C16 SING Y N 18 F8T C20 C19 SING Y N 19 F8T C16 N15 SING N N 20 F8T C16 C17 DOUB Y N 21 F8T C22 C19 SING N N 22 F8T C22 N23 SING N N 23 F8T C19 C18 DOUB Y N 24 F8T C17 C18 SING Y N 25 F8T C25 N23 SING N N 26 F8T N23 C24 SING N N 27 F8T C1 H1 SING N N 28 F8T C2 H2 SING N N 29 F8T C3 H3 SING N N 30 F8T C5 H4 SING N N 31 F8T C8 H5 SING N N 32 F8T C9 H6 SING N N 33 F8T C11 H7 SING N N 34 F8T C12 H8 SING N N 35 F8T C14 H9 SING N N 36 F8T C14 H10 SING N N 37 F8T C14 H11 SING N N 38 F8T N15 H12 SING N N 39 F8T C17 H13 SING N N 40 F8T C18 H14 SING N N 41 F8T C20 H15 SING N N 42 F8T C21 H16 SING N N 43 F8T C22 H17 SING N N 44 F8T C22 H18 SING N N 45 F8T N23 H19 SING N N 46 F8T C24 H20 SING N N 47 F8T C24 H21 SING N N 48 F8T C24 H22 SING N N 49 F8T C25 H23 SING N N 50 F8T C25 H24 SING N N 51 F8T C25 H25 SING N N 52 # 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 F8T InChI InChI 1.03 "InChI=1S/C22H24N2O/c1-24(2)16-17-7-11-20(12-8-17)23-21-13-9-18(10-14-21)19-5-4-6-22(15-19)25-3/h4-15,23H,16H2,1-3H3/p+1" F8T InChIKey InChI 1.03 QEGGQWLIQSTRCS-UHFFFAOYSA-O F8T SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2" F8T SMILES CACTVS 3.385 "COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2" F8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[NH+](C)Cc1ccc(cc1)Nc2ccc(cc2)c3cccc(c3)OC" F8T SMILES "OpenEye OEToolkits" 2.0.6 "C[NH+](C)Cc1ccc(cc1)Nc2ccc(cc2)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 F8T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[[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 F8T "Create component" 2018-06-08 RCSB F8T "Initial release" 2019-02-06 RCSB #