data_W82 # _chem_comp.id W82 _chem_comp.name "6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-05 _chem_comp.pdbx_modified_date 2018-07-06 _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 349.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W82 _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 6AUX _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 W82 C02 C1 C 0 1 Y N N 14.286 0.119 23.350 6.209 0.373 0.584 C02 W82 1 W82 C04 C2 C 0 1 Y N N 13.591 1.711 21.686 5.941 -1.783 -0.418 C04 W82 2 W82 C05 C3 C 0 1 Y N N 12.283 1.536 22.126 4.635 -1.424 -0.723 C05 W82 3 W82 C06 C4 C 0 1 Y N N 11.998 0.660 23.168 4.175 -0.173 -0.362 C06 W82 4 W82 C07 C5 C 0 1 N N N 13.869 2.671 20.549 6.475 -3.140 -0.796 C07 W82 5 W82 C08 C6 C 0 1 N N N 10.564 0.467 23.619 2.759 0.222 -0.690 C08 W82 6 W82 C11 C7 C 0 1 Y N N 9.696 2.523 24.594 0.626 1.058 0.260 C11 W82 7 W82 C12 C8 C 0 1 Y N N 10.516 3.528 24.101 0.335 2.368 -0.073 C12 W82 8 W82 C03 C9 C 0 1 Y N N 14.610 0.989 22.300 6.739 -0.868 0.246 C03 W82 9 W82 C09 C10 C 0 1 N N N 10.301 1.187 24.926 2.043 0.663 0.588 C09 W82 10 W82 C13 C11 C 0 1 Y N N 9.963 4.763 23.783 -0.967 2.739 -0.370 C13 W82 11 W82 C14 C12 C 0 1 Y N N 8.601 4.991 23.954 -1.980 1.800 -0.335 C14 W82 12 W82 C15 C13 C 0 1 Y N N 7.788 3.989 24.458 -1.690 0.479 -0.000 C15 W82 13 W82 C16 C14 C 0 1 Y N N 8.332 2.749 24.781 -0.379 0.112 0.298 C16 W82 14 W82 C21 C15 C 0 1 Y N N 6.342 4.267 24.649 -2.773 -0.534 0.039 C21 W82 15 W82 C22 C16 C 0 1 Y N N 5.630 5.044 23.736 -2.484 -1.854 0.380 C22 W82 16 W82 C23 C17 C 0 1 Y N N 4.277 5.291 23.959 -3.496 -2.792 0.415 C23 W82 17 W82 C24 C18 C 0 1 Y N N 3.648 4.774 25.093 -4.794 -2.424 0.113 C24 W82 18 W82 C25 C19 C 0 1 Y N N 4.373 4.008 26.005 -5.087 -1.116 -0.226 C25 W82 19 W82 C26 C20 C 0 1 Y N N 5.719 3.762 25.781 -4.084 -0.168 -0.259 C26 W82 20 W82 C27 C21 C 0 1 N N N 3.738 3.431 27.250 -6.504 -0.723 -0.555 C27 W82 21 W82 C29 C22 C 0 1 N N N 4.311 2.473 29.392 -8.579 0.091 0.390 C29 W82 22 W82 F13 F1 F 0 1 N N N 10.745 5.737 23.291 -1.245 4.021 -0.695 F13 W82 23 W82 N01 N1 N 0 1 Y N N 13.003 -0.028 23.762 4.957 0.677 0.275 N01 W82 24 W82 N02 N2 N 0 1 N N N 15.254 -0.603 23.959 6.997 1.299 1.257 N02 W82 25 W82 N28 N3 N 0 1 N N N 4.806 2.795 28.046 -7.192 -0.300 0.672 N28 W82 26 W82 H1 H1 H 0 1 N N N 11.482 2.085 21.654 3.986 -2.115 -1.241 H1 W82 27 W82 H2 H2 H 0 1 N N N 14.066 3.674 20.955 6.918 -3.092 -1.791 H2 W82 28 W82 H3 H3 H 0 1 N N N 14.747 2.325 19.984 7.234 -3.446 -0.075 H3 W82 29 W82 H4 H4 H 0 1 N N N 12.996 2.711 19.881 5.661 -3.864 -0.796 H4 W82 30 W82 H5 H5 H 0 1 N N N 9.888 0.865 22.848 2.767 1.046 -1.404 H5 W82 31 W82 H6 H6 H 0 1 N N N 10.372 -0.607 23.756 2.235 -0.630 -1.125 H6 W82 32 W82 H7 H7 H 0 1 N N N 11.573 3.352 23.966 1.124 3.104 -0.101 H7 W82 33 W82 H8 H8 H 0 1 N N N 15.634 1.097 21.973 7.760 -1.114 0.499 H8 W82 34 W82 H9 H9 H 0 1 N N N 9.603 0.602 25.543 2.034 -0.161 1.302 H9 W82 35 W82 H10 H10 H 0 1 N N N 11.245 1.328 25.473 2.566 1.515 1.022 H10 W82 36 W82 H11 H11 H 0 1 N N N 8.177 5.950 23.694 -2.994 2.089 -0.567 H11 W82 37 W82 H12 H12 H 0 1 N N N 7.701 1.966 25.174 -0.150 -0.910 0.562 H12 W82 38 W82 H13 H13 H 0 1 N N N 6.122 5.450 22.865 -1.470 -2.143 0.615 H13 W82 39 W82 H14 H14 H 0 1 N N N 3.714 5.884 23.253 -3.273 -3.816 0.679 H14 W82 40 W82 H15 H15 H 0 1 N N N 2.599 4.967 25.264 -5.583 -3.162 0.142 H15 W82 41 W82 H16 H16 H 0 1 N N N 6.284 3.175 26.490 -4.314 0.854 -0.520 H16 W82 42 W82 H17 H17 H 0 1 N N N 3.263 4.233 27.834 -6.497 0.100 -1.269 H17 W82 43 W82 H18 H18 H 0 1 N N N 2.982 2.682 26.972 -7.027 -1.576 -0.989 H18 W82 44 W82 H19 H19 H 0 1 N N N 5.115 2.000 29.975 -8.586 0.920 -0.318 H19 W82 45 W82 H20 H20 H 0 1 N N N 3.988 3.397 29.895 -9.116 -0.756 -0.037 H20 W82 46 W82 H21 H21 H 0 1 N N N 3.459 1.781 29.314 -9.065 0.400 1.316 H21 W82 47 W82 H22 H22 H 0 1 N N N 14.846 -1.175 24.670 6.631 2.164 1.498 H22 W82 48 W82 H23 H23 H 0 1 N N N 15.710 -1.184 23.285 7.915 1.080 1.485 H23 W82 49 W82 H24 H24 H 0 1 N N N 5.100 1.954 27.592 -7.156 -1.024 1.375 H24 W82 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 W82 C07 C04 SING N N 1 W82 C04 C05 DOUB Y N 2 W82 C04 C03 SING Y N 3 W82 C05 C06 SING Y N 4 W82 C03 C02 DOUB Y N 5 W82 C06 C08 SING N N 6 W82 C06 N01 DOUB Y N 7 W82 F13 C13 SING N N 8 W82 C02 N01 SING Y N 9 W82 C02 N02 SING N N 10 W82 C08 C09 SING N N 11 W82 C22 C23 DOUB Y N 12 W82 C22 C21 SING Y N 13 W82 C13 C14 DOUB Y N 14 W82 C13 C12 SING Y N 15 W82 C14 C15 SING Y N 16 W82 C23 C24 SING Y N 17 W82 C12 C11 DOUB Y N 18 W82 C15 C21 SING N N 19 W82 C15 C16 DOUB Y N 20 W82 C11 C16 SING Y N 21 W82 C11 C09 SING N N 22 W82 C21 C26 DOUB Y N 23 W82 C24 C25 DOUB Y N 24 W82 C26 C25 SING Y N 25 W82 C25 C27 SING N N 26 W82 C27 N28 SING N N 27 W82 N28 C29 SING N N 28 W82 C05 H1 SING N N 29 W82 C07 H2 SING N N 30 W82 C07 H3 SING N N 31 W82 C07 H4 SING N N 32 W82 C08 H5 SING N N 33 W82 C08 H6 SING N N 34 W82 C12 H7 SING N N 35 W82 C03 H8 SING N N 36 W82 C09 H9 SING N N 37 W82 C09 H10 SING N N 38 W82 C14 H11 SING N N 39 W82 C16 H12 SING N N 40 W82 C22 H13 SING N N 41 W82 C23 H14 SING N N 42 W82 C24 H15 SING N N 43 W82 C26 H16 SING N N 44 W82 C27 H17 SING N N 45 W82 C27 H18 SING N N 46 W82 C29 H19 SING N N 47 W82 C29 H20 SING N N 48 W82 C29 H21 SING N N 49 W82 N02 H22 SING N N 50 W82 N02 H23 SING N N 51 W82 N28 H24 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 W82 SMILES ACDLabs 12.01 "c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3cc(ccc3)CNC)N" W82 InChI InChI 1.03 "InChI=1S/C22H24FN3/c1-15-8-21(26-22(24)9-15)7-6-16-10-19(13-20(23)12-16)18-5-3-4-17(11-18)14-25-2/h3-5,8-13,25H,6-7,14H2,1-2H3,(H2,24,26)" W82 InChIKey InChI 1.03 GVTRYBJMAVPTHT-UHFFFAOYSA-N W82 SMILES_CANONICAL CACTVS 3.385 "CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2" W82 SMILES CACTVS 3.385 "CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2" W82 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC" W82 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC" # 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 W82 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine" W82 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-fluoranyl-5-[3-(methylaminomethyl)phenyl]phenyl]ethyl]-4-methyl-pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W82 "Create component" 2017-09-05 RCSB W82 "Initial release" 2018-07-11 RCSB #