data_KNS # _chem_comp.id KNS _chem_comp.name "6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 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 403.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KNS _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 6NHB _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 KNS C12 C1 C 0 1 Y N N 121.881 245.218 358.551 -1.916 2.720 0.369 C12 KNS 1 KNS C13 C2 C 0 1 Y N N 122.759 244.430 357.826 -0.857 3.571 0.644 C13 KNS 2 KNS C11 C3 C 0 1 Y N N 121.004 246.079 357.915 -1.694 1.541 -0.321 C11 KNS 3 KNS C14 C4 C 0 1 Y N N 122.773 244.504 356.442 0.420 3.242 0.223 C14 KNS 4 KNS C23 C5 C 0 1 N N R 126.407 247.264 353.207 6.102 -0.752 0.120 C23 KNS 5 KNS C15 C6 C 0 1 Y N N 121.900 245.366 355.790 0.638 2.067 -0.471 C15 KNS 6 KNS C17 C7 C 0 1 N N N 121.926 245.451 354.280 2.029 1.710 -0.929 C17 KNS 7 KNS C21 C8 C 0 1 N N N 123.454 248.838 353.858 4.326 0.442 -2.661 C21 KNS 8 KNS C18 C9 C 0 1 N N N 123.367 245.368 353.784 2.732 0.898 0.160 C18 KNS 9 KNS C02 C10 C 0 1 Y N N 116.144 245.020 359.156 -6.479 -1.436 -0.391 C02 KNS 10 KNS C03 C11 C 0 1 Y N N 115.517 245.666 360.225 -6.398 -2.812 -0.205 C03 KNS 11 KNS C04 C12 C 0 1 Y N N 115.974 246.928 360.583 -5.219 -3.358 0.270 C04 KNS 12 KNS C05 C13 C 0 1 Y N N 117.036 247.513 359.895 -4.157 -2.507 0.543 C05 KNS 13 KNS C06 C14 C 0 1 Y N N 117.630 246.824 358.847 -4.307 -1.150 0.335 C06 KNS 14 KNS C07 C15 C 0 1 N N N 115.335 247.685 361.701 -5.091 -4.844 0.486 C07 KNS 15 KNS C08 C16 C 0 1 N N N 118.802 247.394 358.070 -3.158 -0.221 0.629 C08 KNS 16 KNS C09 C17 C 0 1 N N N 120.075 246.920 358.769 -2.843 0.612 -0.615 C09 KNS 17 KNS C16 C18 C 0 1 Y N N 121.018 246.158 356.526 -0.417 1.215 -0.740 C16 KNS 18 KNS C22 C19 C 0 1 N N N 125.299 248.067 352.538 5.428 -1.158 -1.207 C22 KNS 19 KNS C24 C20 C 0 1 N N N 125.669 246.207 354.006 4.953 -0.058 0.898 C24 KNS 20 KNS C25 C21 C 0 1 N N S 124.212 246.597 354.110 4.187 0.654 -0.245 C25 KNS 21 KNS C27 C22 C 0 1 N N N 128.613 247.072 352.187 7.949 -2.199 0.612 C27 KNS 22 KNS C28 C23 C 0 1 N N N 128.870 248.363 352.934 8.335 -3.444 1.413 C28 KNS 23 KNS F12 F1 F 0 1 N N N 121.865 245.143 359.890 -3.163 3.038 0.779 F12 KNS 24 KNS F13 F2 F 0 1 N N N 123.603 243.593 358.454 -1.071 4.720 1.322 F13 KNS 25 KNS N01 N1 N 0 1 Y N N 117.171 245.605 358.530 -5.444 -0.656 -0.119 N01 KNS 26 KNS N02 N2 N 0 1 N N N 115.766 243.788 358.742 -7.656 -0.874 -0.873 N02 KNS 27 KNS N21 N3 N 0 1 N N N 124.007 247.685 353.144 4.253 -0.284 -1.386 N21 KNS 28 KNS O26 O1 O 0 1 N N N 127.244 246.643 352.227 6.567 -1.903 0.827 O26 KNS 29 KNS H1 H1 H 0 1 N N N 123.459 243.894 355.873 1.246 3.905 0.436 H1 KNS 30 KNS H2 H2 H 0 1 N N N 126.988 247.911 353.880 6.921 -0.056 -0.060 H2 KNS 31 KNS H3 H3 H 0 1 N N N 121.484 246.406 353.960 1.969 1.118 -1.843 H3 KNS 32 KNS H4 H4 H 0 1 N N N 121.345 244.618 353.857 2.592 2.623 -1.124 H4 KNS 33 KNS H5 H5 H 0 1 N N N 122.491 248.561 354.312 4.252 -0.266 -3.487 H5 KNS 34 KNS H6 H6 H 0 1 N N N 124.155 249.152 354.646 3.505 1.157 -2.720 H6 KNS 35 KNS H7 H7 H 0 1 N N N 123.301 249.668 353.152 5.276 0.974 -2.723 H7 KNS 36 KNS H8 H8 H 0 1 N N N 123.349 245.241 352.691 2.704 1.450 1.100 H8 KNS 37 KNS H9 H9 H 0 1 N N N 123.841 244.490 354.247 2.224 -0.058 0.285 H9 KNS 38 KNS H10 H10 H 0 1 N N N 114.702 245.198 360.757 -7.244 -3.445 -0.428 H10 KNS 39 KNS H11 H11 H 0 1 N N N 117.393 248.493 360.175 -3.223 -2.901 0.915 H11 KNS 40 KNS H12 H12 H 0 1 N N N 114.512 248.299 361.306 -4.723 -5.313 -0.427 H12 KNS 41 KNS H13 H13 H 0 1 N N N 114.940 246.977 362.444 -4.391 -5.034 1.300 H13 KNS 42 KNS H14 H14 H 0 1 N N N 116.083 248.337 362.177 -6.066 -5.260 0.741 H14 KNS 43 KNS H15 H15 H 0 1 N N N 118.757 248.493 358.071 -3.428 0.442 1.451 H15 KNS 44 KNS H16 H16 H 0 1 N N N 118.782 247.027 357.033 -2.280 -0.805 0.907 H16 KNS 45 KNS H17 H17 H 0 1 N N N 119.781 246.321 359.643 -3.720 1.196 -0.893 H17 KNS 46 KNS H18 H18 H 0 1 N N N 120.631 247.808 359.104 -2.573 -0.052 -1.437 H18 KNS 47 KNS H19 H19 H 0 1 N N N 120.346 246.833 356.017 -0.245 0.298 -1.282 H19 KNS 48 KNS H20 H20 H 0 1 N N N 125.282 247.848 351.460 6.123 -1.017 -2.035 H20 KNS 49 KNS H21 H21 H 0 1 N N N 125.476 249.142 352.691 5.111 -2.199 -1.159 H21 KNS 50 KNS H22 H22 H 0 1 N N N 125.755 245.234 353.499 4.319 -0.792 1.395 H22 KNS 51 KNS H23 H23 H 0 1 N N N 126.104 246.135 355.014 5.346 0.664 1.613 H23 KNS 52 KNS H24 H24 H 0 1 N N N 123.988 246.941 355.131 4.673 1.597 -0.498 H24 KNS 53 KNS H25 H25 H 0 1 N N N 129.237 246.283 352.633 8.556 -1.354 0.938 H25 KNS 54 KNS H26 H26 H 0 1 N N N 128.901 247.217 351.135 8.120 -2.382 -0.449 H26 KNS 55 KNS H27 H27 H 0 1 N N N 129.936 248.625 352.858 8.163 -3.261 2.474 H27 KNS 56 KNS H28 H28 H 0 1 N N N 128.262 249.168 352.495 7.727 -4.288 1.087 H28 KNS 57 KNS H29 H29 H 0 1 N N N 128.599 248.234 353.992 9.388 -3.669 1.249 H29 KNS 58 KNS H30 H30 H 0 1 N N N 116.353 243.495 357.987 -8.416 -1.441 -1.078 H30 KNS 59 KNS H31 H31 H 0 1 N N N 115.851 243.141 359.500 -7.717 0.085 -1.005 H31 KNS 60 # # 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 KNS C27 O26 SING N N 1 KNS C27 C28 SING N N 2 KNS O26 C23 SING N N 3 KNS C22 N21 SING N N 4 KNS C22 C23 SING N N 5 KNS N21 C21 SING N N 6 KNS N21 C25 SING N N 7 KNS C23 C24 SING N N 8 KNS C18 C25 SING N N 9 KNS C18 C17 SING N N 10 KNS C24 C25 SING N N 11 KNS C17 C15 SING N N 12 KNS C15 C14 DOUB Y N 13 KNS C15 C16 SING Y N 14 KNS C14 C13 SING Y N 15 KNS C16 C11 DOUB Y N 16 KNS C13 F13 SING N N 17 KNS C13 C12 DOUB Y N 18 KNS C11 C12 SING Y N 19 KNS C11 C09 SING N N 20 KNS C08 C09 SING N N 21 KNS C08 C06 SING N N 22 KNS N01 C06 DOUB Y N 23 KNS N01 C02 SING Y N 24 KNS C12 F12 SING N N 25 KNS N02 C02 SING N N 26 KNS C06 C05 SING Y N 27 KNS C02 C03 DOUB Y N 28 KNS C05 C04 DOUB Y N 29 KNS C03 C04 SING Y N 30 KNS C04 C07 SING N N 31 KNS C14 H1 SING N N 32 KNS C23 H2 SING N N 33 KNS C17 H3 SING N N 34 KNS C17 H4 SING N N 35 KNS C21 H5 SING N N 36 KNS C21 H6 SING N N 37 KNS C21 H7 SING N N 38 KNS C18 H8 SING N N 39 KNS C18 H9 SING N N 40 KNS C03 H10 SING N N 41 KNS C05 H11 SING N N 42 KNS C07 H12 SING N N 43 KNS C07 H13 SING N N 44 KNS C07 H14 SING N N 45 KNS C08 H15 SING N N 46 KNS C08 H16 SING N N 47 KNS C09 H17 SING N N 48 KNS C09 H18 SING N N 49 KNS C16 H19 SING N N 50 KNS C22 H20 SING N N 51 KNS C22 H21 SING N N 52 KNS C24 H22 SING N N 53 KNS C24 H23 SING N N 54 KNS C25 H24 SING N N 55 KNS C27 H25 SING N N 56 KNS C27 H26 SING N N 57 KNS C28 H27 SING N N 58 KNS C28 H28 SING N N 59 KNS C28 H29 SING N N 60 KNS N02 H30 SING N N 61 KNS N02 H31 SING N N 62 # # 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 KNS SMILES ACDLabs 12.01 "c1(F)c(F)cc(cc1CCc2cc(cc(n2)N)C)CCC3CC(CN3C)OCC" KNS InChI InChI 1.03 "InChI=1S/C23H31F2N3O/c1-4-29-20-13-19(28(3)14-20)8-5-16-11-17(23(25)21(24)12-16)6-7-18-9-15(2)10-22(26)27-18/h9-12,19-20H,4-8,13-14H2,1-3H3,(H2,26,27)/t19-,20+/m0/s1" KNS InChIKey InChI 1.03 JJRCJHDDDMVMGM-VQTJNVASSA-N KNS SMILES_CANONICAL CACTVS 3.385 "CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1" KNS SMILES CACTVS 3.385 "CCO[CH]1C[CH](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1" KNS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCO[C@@H]1C[C@@H](N(C1)C)CCc2cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C" KNS SMILES "OpenEye OEToolkits" 2.0.6 "CCOC1CC(N(C1)C)CCc2cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C" # # 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 KNS "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine" KNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[5-[2-[(2~{S},4~{R})-4-ethoxy-1-methyl-pyrrolidin-2-yl]ethyl]-2,3-bis(fluoranyl)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 KNS "Create component" 2019-01-03 RCSB KNS "Initial release" 2019-03-13 RCSB ##