data_KNV # _chem_comp.id KNV _chem_comp.name "6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 F2 N3" _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 345.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KNV _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 6NHC _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 KNV C11 C1 C 0 1 Y N N 121.313 244.980 358.856 -0.202 0.798 -0.112 C11 KNV 1 KNV C12 C2 C 0 1 Y N N 122.142 244.168 359.605 -0.034 2.164 0.029 C12 KNV 2 KNV C13 C3 C 0 1 Y N N 122.949 243.225 358.987 1.207 2.677 0.377 C13 KNV 3 KNV C15 C4 C 0 1 Y N N 122.099 243.894 356.852 2.102 0.455 0.444 C15 KNV 4 KNV C16 C5 C 0 1 Y N N 121.292 244.848 357.471 0.865 -0.055 0.098 C16 KNV 5 KNV C21 C6 C 0 1 N N N 123.791 247.403 353.920 6.742 -1.203 1.401 C21 KNV 6 KNV C22 C7 C 0 1 N N S 123.901 245.397 355.184 5.188 -1.643 -0.415 C22 KNV 7 KNV C23 C8 C 0 1 N N N 125.199 245.503 355.956 5.936 -2.029 -1.704 C23 KNV 8 KNV C24 C9 C 0 1 N N N 125.747 246.330 354.803 7.230 -1.846 -0.891 C24 KNV 9 KNV C17 C10 C 0 1 N N N 122.112 243.721 355.351 3.264 -0.477 0.672 C17 KNV 10 KNV C18 C11 C 0 1 N N N 123.529 243.963 354.838 4.008 -0.696 -0.646 C18 KNV 11 KNV C02 C12 C 0 1 Y N N 116.604 243.807 359.814 -5.671 -0.265 -0.960 C02 KNV 12 KNV C03 C13 C 0 1 Y N N 115.972 244.420 360.887 -6.231 -1.368 -0.325 C03 KNV 13 KNV C04 C14 C 0 1 Y N N 116.390 245.681 361.281 -5.529 -1.984 0.696 C04 KNV 14 KNV C05 C15 C 0 1 Y N N 117.430 246.303 360.605 -4.287 -1.474 1.048 C05 KNV 15 KNV C06 C16 C 0 1 Y N N 118.036 245.651 359.539 -3.792 -0.375 0.374 C06 KNV 16 KNV C07 C17 C 0 1 N N N 115.729 246.383 362.433 -6.101 -3.182 1.411 C07 KNV 17 KNV C08 C18 C 0 1 N N N 119.178 246.309 358.796 -2.444 0.183 0.751 C08 KNV 18 KNV C09 C19 C 0 1 N N N 120.451 245.998 359.569 -1.550 0.240 -0.489 C09 KNV 19 KNV C14 C20 C 0 1 Y N N 122.930 243.089 357.611 2.275 1.820 0.581 C14 KNV 20 KNV F12 F1 F 0 1 N N N 122.149 244.306 360.940 -1.078 2.999 -0.172 F12 KNV 21 KNV F13 F2 F 0 1 N N N 123.759 242.430 359.705 1.374 4.010 0.515 F13 KNV 22 KNV N01 N1 N 0 1 Y N N 117.613 244.426 359.172 -4.483 0.192 -0.596 N01 KNV 23 KNV N02 N2 N 0 1 N N N 116.211 242.576 359.418 -6.363 0.360 -1.992 N02 KNV 24 KNV N21 N3 N 0 1 N N N 124.493 246.130 354.068 6.436 -0.956 -0.014 N21 KNV 25 KNV H1 H1 H 0 1 N N N 120.652 245.483 356.877 0.732 -1.122 -0.008 H1 KNV 26 KNV H2 H2 H 0 1 N N N 122.853 247.243 353.368 7.655 -0.674 1.673 H2 KNV 27 KNV H3 H3 H 0 1 N N N 123.565 247.815 354.915 5.917 -0.845 2.019 H3 KNV 28 KNV H4 H4 H 0 1 N N N 124.426 248.110 353.366 6.879 -2.272 1.563 H4 KNV 29 KNV H5 H5 H 0 1 N N N 123.076 245.937 355.672 4.933 -2.494 0.217 H5 KNV 30 KNV H6 H6 H 0 1 N N N 125.715 244.545 356.118 5.759 -3.056 -2.022 H6 KNV 31 KNV H7 H7 H 0 1 N N N 125.121 246.044 356.911 5.818 -1.307 -2.512 H7 KNV 32 KNV H8 H8 H 0 1 N N N 126.629 245.891 354.314 7.572 -2.756 -0.398 H8 KNV 33 KNV H9 H9 H 0 1 N N N 125.955 247.379 355.061 8.023 -1.334 -1.436 H9 KNV 34 KNV H10 H10 H 0 1 N N N 121.424 244.445 354.890 3.943 -0.039 1.404 H10 KNV 35 KNV H11 H11 H 0 1 N N N 121.796 242.699 355.094 2.895 -1.433 1.045 H11 KNV 36 KNV H12 H12 H 0 1 N N N 123.564 243.818 353.748 4.377 0.260 -1.019 H12 KNV 37 KNV H13 H13 H 0 1 N N N 124.228 243.266 355.323 3.330 -1.134 -1.378 H13 KNV 38 KNV H14 H14 H 0 1 N N N 115.167 243.922 361.407 -7.200 -1.739 -0.624 H14 KNV 39 KNV H15 H15 H 0 1 N N N 117.765 247.285 360.905 -3.714 -1.931 1.841 H15 KNV 40 KNV H16 H16 H 0 1 N N N 114.886 246.984 362.062 -5.790 -4.093 0.899 H16 KNV 41 KNV H17 H17 H 0 1 N N N 115.359 245.638 363.153 -5.737 -3.200 2.438 H17 KNV 42 KNV H18 H18 H 0 1 N N N 116.458 247.041 362.929 -7.189 -3.119 1.412 H18 KNV 43 KNV H19 H19 H 0 1 N N N 119.248 245.904 357.776 -2.567 1.187 1.157 H19 KNV 44 KNV H20 H20 H 0 1 N N N 119.021 247.397 358.749 -1.982 -0.458 1.502 H20 KNV 45 KNV H21 H21 H 0 1 N N N 121.027 246.927 359.693 -2.012 0.881 -1.240 H21 KNV 46 KNV H22 H22 H 0 1 N N N 120.178 245.602 360.558 -1.427 -0.764 -0.895 H22 KNV 47 KNV H23 H23 H 0 1 N N N 123.562 242.357 357.130 3.242 2.218 0.851 H23 KNV 48 KNV H24 H24 H 0 1 N N N 116.771 242.280 358.644 -7.232 0.026 -2.265 H24 KNV 49 KNV H25 H25 H 0 1 N N N 116.321 241.932 360.175 -5.977 1.129 -2.438 H25 KNV 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 KNV C21 N21 SING N N 1 KNV N21 C24 SING N N 2 KNV N21 C22 SING N N 3 KNV C24 C23 SING N N 4 KNV C18 C22 SING N N 5 KNV C18 C17 SING N N 6 KNV C22 C23 SING N N 7 KNV C17 C15 SING N N 8 KNV C15 C16 DOUB Y N 9 KNV C15 C14 SING Y N 10 KNV C16 C11 SING Y N 11 KNV C14 C13 DOUB Y N 12 KNV C08 C06 SING N N 13 KNV C08 C09 SING N N 14 KNV C11 C09 SING N N 15 KNV C11 C12 DOUB Y N 16 KNV C13 C12 SING Y N 17 KNV C13 F13 SING N N 18 KNV N01 C06 DOUB Y N 19 KNV N01 C02 SING Y N 20 KNV N02 C02 SING N N 21 KNV C06 C05 SING Y N 22 KNV C12 F12 SING N N 23 KNV C02 C03 DOUB Y N 24 KNV C05 C04 DOUB Y N 25 KNV C03 C04 SING Y N 26 KNV C04 C07 SING N N 27 KNV C16 H1 SING N N 28 KNV C21 H2 SING N N 29 KNV C21 H3 SING N N 30 KNV C21 H4 SING N N 31 KNV C22 H5 SING N N 32 KNV C23 H6 SING N N 33 KNV C23 H7 SING N N 34 KNV C24 H8 SING N N 35 KNV C24 H9 SING N N 36 KNV C17 H10 SING N N 37 KNV C17 H11 SING N N 38 KNV C18 H12 SING N N 39 KNV C18 H13 SING N N 40 KNV C03 H14 SING N N 41 KNV C05 H15 SING N N 42 KNV C07 H16 SING N N 43 KNV C07 H17 SING N N 44 KNV C07 H18 SING N N 45 KNV C08 H19 SING N N 46 KNV C08 H20 SING N N 47 KNV C09 H21 SING N N 48 KNV C09 H22 SING N N 49 KNV C14 H23 SING N N 50 KNV N02 H24 SING N N 51 KNV N02 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 KNV SMILES ACDLabs 12.01 "c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2)CCC3CCN3C" KNV InChI InChI 1.03 "InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1" KNV InChIKey InChI 1.03 STGWAFUVRUKRNW-KRWDZBQOSA-N KNV SMILES_CANONICAL CACTVS 3.385 "CN1CC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2" KNV SMILES CACTVS 3.385 "CN1CC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2" KNV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCN3C" KNV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCN3C" # # 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 KNV "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" KNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[2,3-bis(fluoranyl)-5-[2-[(2~{S})-1-methylazetidin-2-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 KNV "Create component" 2019-01-03 RCSB KNV "Initial release" 2019-03-13 RCSB ##