data_KKY # _chem_comp.id KKY _chem_comp.name "6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _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 341.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKY _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 6NGP _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 KKY C13 C1 C 0 1 Y N N 9.498 5.208 24.111 -0.826 -3.065 0.292 C13 KKY 1 KKY C15 C2 C 0 1 Y N N 7.584 3.915 24.799 -1.755 -0.859 0.390 C15 KKY 2 KKY C17 C3 C 0 1 N N N 6.084 3.841 24.971 -2.931 0.052 0.628 C17 KKY 3 KKY C22 C4 C 0 1 N N S 4.876 3.394 27.116 -4.786 1.309 -0.477 C22 KKY 4 KKY C02 C5 C 0 1 Y N N 14.409 0.180 23.421 6.008 0.105 -0.819 C02 KKY 5 KKY C03 C6 C 0 1 Y N N 14.679 0.976 22.299 6.464 1.318 -0.312 C03 KKY 6 KKY C04 C7 C 0 1 Y N N 13.663 1.761 21.764 5.662 2.025 0.566 C04 KKY 7 KKY C05 C8 C 0 1 Y N N 12.401 1.735 22.343 4.426 1.493 0.909 C05 KKY 8 KKY C06 C9 C 0 1 Y N N 12.171 0.921 23.456 4.037 0.284 0.368 C06 KKY 9 KKY C07 C10 C 0 1 N N N 13.905 2.631 20.545 6.120 3.342 1.137 C07 KKY 10 KKY C08 C11 C 0 1 N N N 10.790 0.882 24.076 2.697 -0.298 0.737 C08 KKY 11 KKY C09 C12 C 0 1 N N N 10.753 1.844 25.248 1.895 -0.580 -0.535 C09 KKY 12 KKY C11 C13 C 0 1 Y N N 9.803 2.968 24.927 0.555 -1.162 -0.167 C11 KKY 13 KKY C14 C14 C 0 1 Y N N 8.125 5.092 24.294 -1.906 -2.228 0.511 C14 KKY 14 KKY C23 C15 C 0 1 N N N 3.647 4.132 26.596 -5.547 1.565 -1.801 C23 KKY 15 KKY C25 C16 C 0 1 N N N 2.951 2.510 28.251 -7.135 1.245 -0.001 C25 KKY 16 KKY C12 C17 C 0 1 Y N N 10.339 4.146 24.427 0.406 -2.531 -0.047 C12 KKY 17 KKY C16 C18 C 0 1 Y N N 8.422 2.846 25.114 -0.525 -0.327 0.052 C16 KKY 18 KKY C18 C19 C 0 1 N N N 5.674 2.769 25.971 -3.677 0.276 -0.688 C18 KKY 19 KKY C24 C20 C 0 1 N N N 2.537 3.818 27.586 -6.917 2.076 -1.282 C24 KKY 20 KKY C26 C21 C 0 1 N N N 5.060 2.600 29.358 -5.542 1.214 1.829 C26 KKY 21 KKY F13 F1 F 0 1 N N N 10.013 6.355 23.626 -0.971 -4.403 0.415 F13 KKY 22 KKY N01 N1 N 0 1 Y N N 13.173 0.166 23.973 4.820 -0.366 -0.472 N01 KKY 23 KKY N02 N2 N 0 1 N N N 15.381 -0.593 23.969 6.803 -0.615 -1.702 N02 KKY 24 KKY N21 N3 N 0 1 N N N 4.407 2.370 28.069 -5.809 0.782 0.451 N21 KKY 25 KKY H1 H1 H 0 1 N N N 5.719 4.816 25.327 -3.603 -0.404 1.354 H1 KKY 26 KKY H2 H2 H 0 1 N N N 5.626 3.611 23.997 -2.577 1.009 1.013 H2 KKY 27 KKY H3 H3 H 0 1 N N N 5.521 4.113 27.642 -4.369 2.240 -0.093 H3 KKY 28 KKY H4 H4 H 0 1 N N N 15.664 0.980 21.856 7.431 1.703 -0.600 H4 KKY 29 KKY H5 H5 H 0 1 N N N 11.603 2.339 21.937 3.777 2.020 1.592 H5 KKY 30 KKY H6 H6 H 0 1 N N N 13.690 2.054 19.634 5.799 4.153 0.484 H6 KKY 31 KKY H7 H7 H 0 1 N N N 13.246 3.511 20.586 5.685 3.479 2.127 H7 KKY 32 KKY H8 H8 H 0 1 N N N 14.955 2.959 20.531 7.207 3.346 1.214 H8 KKY 33 KKY H9 H9 H 0 1 N N N 10.041 1.181 23.328 2.843 -1.228 1.288 H9 KKY 34 KKY H10 H10 H 0 1 N N N 10.571 -0.137 24.427 2.151 0.411 1.360 H10 KKY 35 KKY H11 H11 H 0 1 N N N 10.408 1.315 26.149 1.749 0.350 -1.086 H11 KKY 36 KKY H12 H12 H 0 1 N N N 11.760 2.250 25.424 2.441 -1.289 -1.158 H12 KKY 37 KKY H13 H13 H 0 1 N N N 7.477 5.918 24.043 -2.867 -2.644 0.775 H13 KKY 38 KKY H14 H14 H 0 1 N N N 3.835 5.215 26.560 -5.047 2.328 -2.398 H14 KKY 39 KKY H15 H15 H 0 1 N N N 3.379 3.773 25.591 -5.665 0.642 -2.369 H15 KKY 40 KKY H16 H16 H 0 1 N N N 2.706 2.538 29.323 -7.593 1.864 0.770 H16 KKY 41 KKY H17 H17 H 0 1 N N N 2.429 1.665 27.778 -7.774 0.389 -0.218 H17 KKY 42 KKY H18 H18 H 0 1 N N N 11.405 4.238 24.284 1.250 -3.183 -0.217 H18 KKY 43 KKY H19 H19 H 0 1 N N N 8.006 1.927 25.501 -0.407 0.743 -0.043 H19 KKY 44 KKY H20 H20 H 0 1 N N N 5.053 2.017 25.463 -2.980 0.641 -1.444 H20 KKY 45 KKY H21 H21 H 0 1 N N N 6.575 2.287 26.377 -4.115 -0.664 -1.022 H21 KKY 46 KKY H22 H22 H 0 1 N N N 2.449 4.620 28.334 -6.867 3.140 -1.048 H22 KKY 47 KKY H23 H23 H 0 1 N N N 1.577 3.698 27.063 -7.703 1.877 -2.009 H23 KKY 48 KKY H24 H24 H 0 1 N N N 4.721 1.844 30.081 -5.663 2.295 1.901 H24 KKY 49 KKY H25 H25 H 0 1 N N N 6.151 2.526 29.235 -6.243 0.724 2.506 H25 KKY 50 KKY H26 H26 H 0 1 N N N 4.800 3.603 29.727 -4.523 0.943 2.104 H26 KKY 51 KKY H27 H27 H 0 1 N N N 15.010 -1.091 24.753 6.488 -1.459 -2.061 H27 KKY 52 KKY H28 H28 H 0 1 N N N 15.712 -1.245 23.287 7.674 -0.274 -1.960 H28 KKY 53 # # 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 KKY C07 C04 SING N N 1 KKY C04 C03 DOUB Y N 2 KKY C04 C05 SING Y N 3 KKY C03 C02 SING Y N 4 KKY C05 C06 DOUB Y N 5 KKY C02 N02 SING N N 6 KKY C02 N01 DOUB Y N 7 KKY C06 N01 SING Y N 8 KKY C06 C08 SING N N 9 KKY F13 C13 SING N N 10 KKY C08 C09 SING N N 11 KKY C13 C14 DOUB Y N 12 KKY C13 C12 SING Y N 13 KKY C14 C15 SING Y N 14 KKY C12 C11 DOUB Y N 15 KKY C15 C17 SING N N 16 KKY C15 C16 DOUB Y N 17 KKY C11 C16 SING Y N 18 KKY C11 C09 SING N N 19 KKY C17 C18 SING N N 20 KKY C18 C22 SING N N 21 KKY C23 C22 SING N N 22 KKY C23 C24 SING N N 23 KKY C22 N21 SING N N 24 KKY C24 C25 SING N N 25 KKY N21 C25 SING N N 26 KKY N21 C26 SING N N 27 KKY C17 H1 SING N N 28 KKY C17 H2 SING N N 29 KKY C22 H3 SING N N 30 KKY C03 H4 SING N N 31 KKY C05 H5 SING N N 32 KKY C07 H6 SING N N 33 KKY C07 H7 SING N N 34 KKY C07 H8 SING N N 35 KKY C08 H9 SING N N 36 KKY C08 H10 SING N N 37 KKY C09 H11 SING N N 38 KKY C09 H12 SING N N 39 KKY C14 H13 SING N N 40 KKY C23 H14 SING N N 41 KKY C23 H15 SING N N 42 KKY C25 H16 SING N N 43 KKY C25 H17 SING N N 44 KKY C12 H18 SING N N 45 KKY C16 H19 SING N N 46 KKY C18 H20 SING N N 47 KKY C18 H21 SING N N 48 KKY C24 H22 SING N N 49 KKY C24 H23 SING N N 50 KKY C26 H24 SING N N 51 KKY C26 H25 SING N N 52 KKY C26 H26 SING N N 53 KKY N02 H27 SING N N 54 KKY N02 H28 SING N N 55 # # 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 KKY SMILES ACDLabs 12.01 "c3(cc(CCC1N(CCC1)C)cc(CCc2cc(cc(N)n2)C)c3)F" KKY InChI InChI 1.03 "InChI=1S/C21H28FN3/c1-15-10-19(24-21(23)11-15)7-5-16-12-17(14-18(22)13-16)6-8-20-4-3-9-25(20)2/h10-14,20H,3-9H2,1-2H3,(H2,23,24)/t20-/m1/s1" KKY InChIKey InChI 1.03 LLEZATCTDGWSJC-HXUWFJFHSA-N KKY SMILES_CANONICAL CACTVS 3.385 "CN1CCC[C@@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2" KKY SMILES CACTVS 3.385 "CN1CCC[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2" KKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCCN3C" KKY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3C" # # 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 KKY "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" KKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-fluoranyl-5-[2-[(2~{S})-1-methylpyrrolidin-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 KKY "Create component" 2019-01-02 RCSB KKY "Initial release" 2019-03-13 RCSB ##