data_KND # _chem_comp.id KND _chem_comp.name "6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 F2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-03 _chem_comp.pdbx_modified_date 2019-03-08 _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 375.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KND _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 6NGI _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 KND C14 C1 C 0 1 Y N N 124.482 245.688 358.007 1.516 2.365 0.841 C14 KND 1 KND C15 C2 C 0 1 Y N N 123.502 246.344 357.268 1.513 0.989 0.710 C15 KND 2 KND C18 C3 C 0 1 N N N 125.210 247.973 356.355 3.601 0.064 -0.257 C18 KND 3 KND C17 C4 C 0 1 N N N 123.887 247.251 356.114 2.761 0.201 1.015 C17 KND 4 KND C16 C5 C 0 1 Y N N 122.153 246.160 357.586 0.366 0.335 0.300 C16 KND 5 KND C22 C6 C 0 1 N N N 126.455 248.319 354.210 4.673 -2.029 0.591 C22 KND 6 KND C23 C7 C 0 1 N N S 125.547 248.981 355.249 4.932 -0.609 0.082 C23 KND 7 KND C13 C8 C 0 1 Y N N 124.103 244.850 359.053 0.370 3.089 0.562 C13 KND 8 KND C12 C9 C 0 1 Y N N 122.775 244.661 359.367 -0.778 2.434 0.144 C12 KND 9 KND C11 C10 C 0 1 Y N N 121.793 245.316 358.637 -0.780 1.055 0.019 C11 KND 10 KND C25 C11 C 0 1 N N N 124.549 250.250 353.372 7.046 -1.345 -0.837 C25 KND 11 KND C26 C12 C 0 1 N N N 125.535 249.536 352.464 6.766 -2.758 -0.319 C26 KND 12 KND C27 C13 C 0 1 N N N 123.759 250.557 355.543 5.998 0.670 -1.678 C27 KND 13 KND C02 C14 C 0 1 Y N N 116.488 243.626 358.711 -6.028 -0.645 -1.135 C02 KND 14 KND C03 C15 C 0 1 Y N N 115.819 244.261 359.752 -6.493 -1.801 -0.517 C03 KND 15 KND C04 C16 C 0 1 Y N N 116.309 245.456 360.272 -5.787 -2.323 0.553 C04 KND 16 KND C05 C17 C 0 1 Y N N 117.452 246.002 359.723 -4.636 -1.668 0.970 C05 KND 17 KND C06 C18 C 0 1 Y N N 118.070 245.350 358.666 -4.232 -0.525 0.310 C06 KND 18 KND C07 C19 C 0 1 N N N 115.611 246.174 361.421 -6.258 -3.573 1.250 C07 KND 19 KND C08 C20 C 0 1 N N N 119.357 245.888 358.108 -2.983 0.190 0.758 C08 KND 20 KND C09 C21 C 0 1 N N N 120.342 245.105 358.992 -2.029 0.341 -0.428 C09 KND 21 KND F12 F1 F 0 1 N N N 122.474 243.837 360.390 -1.898 3.138 -0.129 F12 KND 22 KND F13 F2 F 0 1 N N N 125.020 244.198 359.776 0.371 4.433 0.696 F13 KND 23 KND N01 N1 N 0 1 Y N N 117.596 244.188 358.193 -4.925 -0.050 -0.707 N01 KND 24 KND N02 N2 N 0 1 N N N 116.046 242.454 358.182 -6.723 -0.114 -2.214 N02 KND 25 KND N24 N3 N 0 1 N N N 124.317 249.543 354.642 5.771 -0.671 -1.124 N24 KND 26 KND O21 O1 O 0 1 N N N 126.731 249.263 353.179 5.924 -2.679 0.835 O21 KND 27 KND H1 H1 H 0 1 N N N 125.527 245.827 357.772 2.411 2.874 1.167 H1 KND 28 KND H2 H2 H 0 1 N N N 126.015 247.225 356.406 3.062 -0.543 -0.985 H2 KND 29 KND H3 H3 H 0 1 N N N 125.148 248.510 357.313 3.789 1.053 -0.676 H3 KND 30 KND H4 H4 H 0 1 N N N 123.095 248.002 355.976 3.340 0.719 1.779 H4 KND 31 KND H5 H5 H 0 1 N N N 123.978 246.643 355.202 2.485 -0.790 1.377 H5 KND 32 KND H6 H6 H 0 1 N N N 121.390 246.671 357.018 0.366 -0.740 0.198 H6 KND 33 KND H7 H7 H 0 1 N N N 125.950 247.441 353.782 4.099 -1.985 1.517 H7 KND 34 KND H8 H8 H 0 1 N N N 127.396 248.005 354.686 4.112 -2.587 -0.159 H8 KND 35 KND H9 H9 H 0 1 N N N 126.112 249.805 355.710 5.445 -0.034 0.853 H9 KND 36 KND H10 H10 H 0 1 N N N 124.942 251.253 353.596 7.593 -0.782 -0.080 H10 KND 37 KND H11 H11 H 0 1 N N N 123.589 250.343 352.843 7.641 -1.402 -1.748 H11 KND 38 KND H12 H12 H 0 1 N N N 125.764 250.175 351.598 6.266 -3.338 -1.095 H12 KND 39 KND H13 H13 H 0 1 N N N 125.093 248.591 352.116 7.705 -3.241 -0.051 H13 KND 40 KND H14 H14 H 0 1 N N N 123.555 250.104 356.525 6.668 0.601 -2.535 H14 KND 41 KND H15 H15 H 0 1 N N N 124.480 251.379 355.661 5.046 1.098 -1.994 H15 KND 42 KND H16 H16 H 0 1 N N N 122.823 250.949 355.119 6.447 1.307 -0.916 H16 KND 43 KND H17 H17 H 0 1 N N N 114.918 243.826 360.158 -7.393 -2.285 -0.867 H17 KND 44 KND H18 H18 H 0 1 N N N 117.859 246.924 360.111 -4.063 -2.049 1.802 H18 KND 45 KND H19 H19 H 0 1 N N N 114.867 246.876 361.017 -5.813 -4.446 0.772 H19 KND 46 KND H20 H20 H 0 1 N N N 115.108 245.436 362.063 -5.958 -3.540 2.297 H20 KND 47 KND H21 H21 H 0 1 N N N 116.355 246.728 362.012 -7.345 -3.638 1.186 H21 KND 48 KND H22 H22 H 0 1 N N N 119.478 245.647 357.041 -3.246 1.176 1.140 H22 KND 49 KND H23 H23 H 0 1 N N N 119.447 246.975 358.251 -2.497 -0.387 1.545 H23 KND 50 KND H24 H24 H 0 1 N N N 120.193 245.418 360.036 -2.515 0.918 -1.215 H24 KND 51 KND H25 H25 H 0 1 N N N 120.115 244.033 358.895 -1.766 -0.646 -0.811 H25 KND 52 KND H26 H26 H 0 1 N N N 116.654 242.172 357.440 -7.529 -0.549 -2.534 H26 KND 53 KND H27 H27 H 0 1 N N N 116.039 241.750 358.892 -6.403 0.692 -2.649 H27 KND 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 KND C26 O21 SING N N 1 KND C26 C25 SING N N 2 KND O21 C22 SING N N 3 KND C25 N24 SING N N 4 KND C22 C23 SING N N 5 KND N24 C23 SING N N 6 KND N24 C27 SING N N 7 KND C23 C18 SING N N 8 KND C17 C18 SING N N 9 KND C17 C15 SING N N 10 KND C15 C16 DOUB Y N 11 KND C15 C14 SING Y N 12 KND C16 C11 SING Y N 13 KND C14 C13 DOUB Y N 14 KND C08 C06 SING N N 15 KND C08 C09 SING N N 16 KND N02 C02 SING N N 17 KND N01 C06 DOUB Y N 18 KND N01 C02 SING Y N 19 KND C11 C09 SING N N 20 KND C11 C12 DOUB Y N 21 KND C06 C05 SING Y N 22 KND C02 C03 DOUB Y N 23 KND C13 C12 SING Y N 24 KND C13 F13 SING N N 25 KND C12 F12 SING N N 26 KND C05 C04 DOUB Y N 27 KND C03 C04 SING Y N 28 KND C04 C07 SING N N 29 KND C14 H1 SING N N 30 KND C18 H2 SING N N 31 KND C18 H3 SING N N 32 KND C17 H4 SING N N 33 KND C17 H5 SING N N 34 KND C16 H6 SING N N 35 KND C22 H7 SING N N 36 KND C22 H8 SING N N 37 KND C23 H9 SING N N 38 KND C25 H10 SING N N 39 KND C25 H11 SING N N 40 KND C26 H12 SING N N 41 KND C26 H13 SING N N 42 KND C27 H14 SING N N 43 KND C27 H15 SING N N 44 KND C27 H16 SING N N 45 KND C03 H17 SING N N 46 KND C05 H18 SING N N 47 KND C07 H19 SING N N 48 KND C07 H20 SING N N 49 KND C07 H21 SING N N 50 KND C08 H22 SING N N 51 KND C08 H23 SING N N 52 KND C09 H24 SING N N 53 KND C09 H25 SING N N 54 KND N02 H26 SING N N 55 KND N02 H27 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 KND SMILES ACDLabs 12.01 "c1c(c(F)c(cc1CCC2COCCN2C)CCc3cc(cc(n3)N)C)F" KND InChI InChI 1.03 "InChI=1S/C21H27F2N3O/c1-14-9-17(25-20(24)10-14)5-4-16-11-15(12-19(22)21(16)23)3-6-18-13-27-8-7-26(18)2/h9-12,18H,3-8,13H2,1-2H3,(H2,24,25)/t18-/m0/s1" KND InChIKey InChI 1.03 WLROZYRNCCIRPN-SFHVURJKSA-N KND SMILES_CANONICAL CACTVS 3.385 "CN1CCOC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2" KND SMILES CACTVS 3.385 "CN1CCOC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2" KND SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3COCCN3C" KND SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3COCCN3C" # # 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 KND "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" KND "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[2,3-bis(fluoranyl)-5-[2-[(3~{S})-4-methylmorpholin-3-yl]ethyl]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 KND "Create component" 2019-01-03 RCSB KND "Initial release" 2019-03-13 RCSB ##