data_W68 # _chem_comp.id W68 _chem_comp.name "6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 301.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W68 _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 6AUZ _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 W68 F13 F1 F 0 1 N N N 124.976 243.385 360.137 2.125 4.244 -0.358 F13 W68 1 W68 C13 C1 C 0 1 Y N N 124.139 244.111 359.384 1.877 2.980 0.050 C13 W68 2 W68 C14 C2 C 0 1 Y N N 124.609 244.803 358.270 2.929 2.119 0.313 C14 W68 3 W68 C15 C3 C 0 1 Y N N 123.723 245.548 357.492 2.675 0.828 0.736 C15 W68 4 W68 C17 C4 C 0 1 N N N 124.233 246.292 356.270 3.819 -0.110 1.024 C17 W68 5 W68 C18 C5 C 0 1 N N N 124.800 247.649 356.659 4.186 -0.873 -0.251 C18 W68 6 W68 C19 C6 C 0 1 N N N 125.449 248.359 355.473 5.347 -1.824 0.041 C19 W68 7 W68 N20 N1 N 0 1 N N N 124.428 248.745 354.480 5.699 -2.557 -1.183 N20 W68 8 W68 C21 C7 C 0 1 N N N 125.034 249.626 353.468 6.814 -3.483 -0.940 C21 W68 9 W68 C12 C8 C 0 1 Y N N 122.795 244.159 359.725 0.572 2.547 0.211 C12 W68 10 W68 C11 C9 C 0 1 Y N N 121.902 244.895 358.954 0.320 1.254 0.629 C11 W68 11 W68 C16 C10 C 0 1 Y N N 122.366 245.595 357.839 1.371 0.396 0.896 C16 W68 12 W68 C09 C11 C 0 1 N N N 120.449 244.901 359.376 -1.100 0.782 0.804 C09 W68 13 W68 C08 C12 C 0 1 N N N 119.482 245.299 358.272 -1.605 0.183 -0.510 C08 W68 14 W68 C06 C13 C 0 1 Y N N 118.160 244.837 358.825 -3.025 -0.289 -0.335 C06 W68 15 W68 N01 N2 N 0 1 Y N N 117.621 243.699 358.359 -3.315 -1.134 0.636 N01 W68 16 W68 C02 C14 C 0 1 Y N N 116.452 243.216 358.833 -4.549 -1.574 0.827 C02 W68 17 W68 N02 N3 N 0 1 N N N 115.961 242.058 358.313 -4.811 -2.464 1.863 N02 W68 18 W68 C03 C15 C 0 1 Y N N 115.773 243.902 359.839 -5.587 -1.154 0.002 C03 W68 19 W68 C04 C16 C 0 1 Y N N 116.320 245.075 360.347 -5.313 -0.269 -1.025 C04 W68 20 W68 C05 C17 C 0 1 Y N N 117.521 245.551 359.838 -4.007 0.173 -1.189 C05 W68 21 W68 C07 C18 C 0 1 N N N 115.614 245.848 361.433 -6.409 0.210 -1.943 C07 W68 22 W68 H1 H1 H 0 1 N N N 125.656 244.763 358.010 3.947 2.456 0.188 H1 W68 23 W68 H2 H2 H 0 1 N N N 123.402 246.438 355.564 4.681 0.463 1.365 H2 W68 24 W68 H3 H3 H 0 1 N N N 125.023 245.696 355.789 3.524 -0.817 1.798 H3 W68 25 W68 H4 H4 H 0 1 N N N 125.557 247.506 357.445 3.323 -1.446 -0.592 H4 W68 26 W68 H5 H5 H 0 1 N N N 123.984 248.277 357.046 4.481 -0.165 -1.026 H5 W68 27 W68 H6 H6 H 0 1 N N N 126.176 247.683 355.000 6.210 -1.251 0.382 H6 W68 28 W68 H7 H7 H 0 1 N N N 125.966 249.262 355.830 5.052 -2.532 0.816 H7 W68 29 W68 H8 H8 H 0 1 N N N 123.683 249.228 354.939 5.915 -1.921 -1.936 H8 W68 30 W68 H10 H10 H 0 1 N N N 124.272 249.913 352.728 7.054 -4.012 -1.862 H10 W68 31 W68 H11 H11 H 0 1 N N N 125.429 250.529 353.957 7.686 -2.921 -0.606 H11 W68 32 W68 H12 H12 H 0 1 N N N 125.854 249.094 352.963 6.529 -4.202 -0.172 H12 W68 33 W68 H13 H13 H 0 1 N N N 122.441 243.622 360.593 -0.249 3.219 0.010 H13 W68 34 W68 H14 H14 H 0 1 N N N 121.677 246.174 357.242 1.174 -0.613 1.227 H14 W68 35 W68 H15 H15 H 0 1 N N N 120.334 245.611 360.208 -1.137 0.024 1.587 H15 W68 36 W68 H16 H16 H 0 1 N N N 120.185 243.890 359.718 -1.731 1.625 1.085 H16 W68 37 W68 H17 H17 H 0 1 N N N 119.721 244.786 357.329 -1.567 0.941 -1.293 H17 W68 38 W68 H18 H18 H 0 1 N N N 119.488 246.387 358.110 -0.974 -0.660 -0.791 H18 W68 39 W68 H19 H19 H 0 1 N N N 116.585 241.717 357.609 -4.090 -2.759 2.442 H19 W68 40 W68 H20 H20 H 0 1 N N N 115.874 241.377 359.040 -5.713 -2.789 2.007 H20 W68 41 W68 H21 H21 H 0 1 N N N 114.834 243.527 360.219 -6.593 -1.515 0.160 H21 W68 42 W68 H22 H22 H 0 1 N N N 117.955 246.463 360.222 -3.761 0.867 -1.978 H22 W68 43 W68 H23 H23 H 0 1 N N N 114.930 246.579 360.978 -6.857 1.115 -1.532 H23 W68 44 W68 H24 H24 H 0 1 N N N 115.041 245.153 362.064 -5.991 0.426 -2.926 H24 W68 45 W68 H25 H25 H 0 1 N N N 116.357 246.376 362.049 -7.171 -0.564 -2.033 H25 W68 46 # 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 W68 C21 N20 SING N N 1 W68 N20 C19 SING N N 2 W68 C19 C18 SING N N 3 W68 C17 C18 SING N N 4 W68 C17 C15 SING N N 5 W68 C15 C16 DOUB Y N 6 W68 C15 C14 SING Y N 7 W68 C16 C11 SING Y N 8 W68 C14 C13 DOUB Y N 9 W68 C08 C06 SING N N 10 W68 C08 C09 SING N N 11 W68 N02 C02 SING N N 12 W68 N01 C06 DOUB Y N 13 W68 N01 C02 SING Y N 14 W68 C06 C05 SING Y N 15 W68 C02 C03 DOUB Y N 16 W68 C11 C09 SING N N 17 W68 C11 C12 DOUB Y N 18 W68 C13 C12 SING Y N 19 W68 C13 F13 SING N N 20 W68 C05 C04 DOUB Y N 21 W68 C03 C04 SING Y N 22 W68 C04 C07 SING N N 23 W68 C14 H1 SING N N 24 W68 C17 H2 SING N N 25 W68 C17 H3 SING N N 26 W68 C18 H4 SING N N 27 W68 C18 H5 SING N N 28 W68 C19 H6 SING N N 29 W68 C19 H7 SING N N 30 W68 N20 H8 SING N N 31 W68 C21 H10 SING N N 32 W68 C21 H11 SING N N 33 W68 C21 H12 SING N N 34 W68 C12 H13 SING N N 35 W68 C16 H14 SING N N 36 W68 C09 H15 SING N N 37 W68 C09 H16 SING N N 38 W68 C08 H17 SING N N 39 W68 C08 H18 SING N N 40 W68 N02 H19 SING N N 41 W68 N02 H20 SING N N 42 W68 C03 H21 SING N N 43 W68 C05 H22 SING N N 44 W68 C07 H23 SING N N 45 W68 C07 H24 SING N N 46 W68 C07 H25 SING N N 47 # 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 W68 SMILES ACDLabs 12.01 "Fc2cc(CCc1cc(cc(n1)N)C)cc(c2)CCCNC" W68 InChI InChI 1.03 "InChI=1S/C18H24FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,3-7H2,1-2H3,(H2,20,22)" W68 InChIKey InChI 1.03 PEJWJTGGAYICCM-UHFFFAOYSA-N W68 SMILES_CANONICAL CACTVS 3.385 "CNCCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1" W68 SMILES CACTVS 3.385 "CNCCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1" W68 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCNC" W68 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCNC" # 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 W68 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine" W68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-fluoranyl-5-[3-(methylamino)propyl]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 W68 "Create component" 2017-09-05 RCSB W68 "Initial release" 2018-07-11 RCSB #