data_KLD # _chem_comp.id KLD _chem_comp.name "6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-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 H27 F2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _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 359.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLD _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 6NGR _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 KLD C13 C1 C 0 1 Y N N 9.342 5.157 24.085 -0.361 3.397 0.081 C13 KLD 1 KLD C15 C2 C 0 1 Y N N 7.485 3.826 24.838 -1.385 1.384 -0.718 C15 KLD 2 KLD C12 C3 C 0 1 Y N N 10.214 4.111 24.356 0.890 2.831 -0.098 C12 KLD 3 KLD C16 C4 C 0 1 Y N N 8.361 2.778 25.111 -0.135 0.820 -0.896 C16 KLD 4 KLD C14 C5 C 0 1 Y N N 7.976 5.023 24.327 -1.498 2.672 -0.230 C14 KLD 5 KLD C11 C6 C 0 1 Y N N 9.724 2.917 24.862 1.002 1.543 -0.586 C11 KLD 6 KLD C02 C7 C 0 1 Y N N 14.403 0.235 23.452 5.528 -1.799 -0.917 C02 KLD 7 KLD C03 C8 C 0 1 Y N N 14.650 1.011 22.308 6.598 -1.539 -0.067 C03 KLD 8 KLD C04 C9 C 0 1 Y N N 13.604 1.729 21.746 6.415 -0.682 1.003 C04 KLD 9 KLD C05 C10 C 0 1 Y N N 12.342 1.651 22.315 5.162 -0.111 1.188 C05 KLD 10 KLD C06 C11 C 0 1 Y N N 12.131 0.862 23.440 4.145 -0.413 0.305 C06 KLD 11 KLD C07 C12 C 0 1 N N N 13.810 2.578 20.498 7.548 -0.375 1.948 C07 KLD 12 KLD C08 C13 C 0 1 N N N 10.748 0.788 24.039 2.783 0.204 0.500 C08 KLD 13 KLD C09 C14 C 0 1 N N N 10.689 1.796 25.161 2.363 0.927 -0.781 C09 KLD 14 KLD C17 C15 C 0 1 N N N 6.009 3.661 25.118 -2.623 0.595 -1.057 C17 KLD 15 KLD C18 C16 C 0 1 N N N 5.856 3.203 26.566 -3.082 -0.186 0.176 C18 KLD 16 KLD C21 C17 C 0 1 N N N 4.209 0.659 28.345 -3.914 -3.038 1.213 C21 KLD 17 KLD C22 C18 C 0 1 N N N 3.234 2.808 28.805 -6.141 -2.218 0.681 C22 KLD 18 KLD C23 C19 C 0 1 N N S 2.503 3.544 27.687 -6.678 -1.187 -0.328 C23 KLD 19 KLD C24 C20 C 0 1 N N N 3.379 3.423 26.453 -5.494 -0.231 -0.599 C24 KLD 20 KLD C25 C21 C 0 1 N N R 4.529 2.491 26.807 -4.263 -1.084 -0.200 C25 KLD 21 KLD F13 F1 F 0 1 N N N 9.837 6.303 23.587 -0.471 4.654 0.563 F13 KLD 22 KLD F23 F2 F 0 1 N N N 2.340 4.862 28.023 -7.754 -0.482 0.223 F23 KLD 23 KLD N01 N1 N 0 1 Y N N 13.161 0.179 23.990 4.349 -1.234 -0.708 N01 KLD 24 KLD N02 N2 N 0 1 N N N 15.402 -0.471 24.029 5.700 -2.654 -2.000 N02 KLD 25 KLD N21 N3 N 0 1 N N N 4.400 2.114 28.228 -4.742 -1.847 0.984 N21 KLD 26 KLD H1 H1 H 0 1 N N N 11.272 4.227 24.173 1.778 3.396 0.144 H1 KLD 27 KLD H2 H2 H 0 1 N N N 7.981 1.853 25.518 -0.048 -0.186 -1.278 H2 KLD 28 KLD H3 H3 H 0 1 N N N 7.304 5.842 24.119 -2.475 3.113 -0.091 H3 KLD 29 KLD H4 H4 H 0 1 N N N 15.638 1.048 21.873 7.559 -2.001 -0.240 H4 KLD 30 KLD H5 H5 H 0 1 N N N 11.521 2.204 21.883 4.986 0.562 2.013 H5 KLD 31 KLD H6 H6 H 0 1 N N N 13.631 1.964 19.603 8.097 0.494 1.586 H6 KLD 32 KLD H7 H7 H 0 1 N N N 13.106 3.423 20.509 7.147 -0.165 2.939 H7 KLD 33 KLD H8 H8 H 0 1 N N N 14.841 2.960 20.481 8.219 -1.233 2.001 H8 KLD 34 KLD H9 H9 H 0 1 N N N 9.994 1.030 23.276 2.060 -0.578 0.730 H9 KLD 35 KLD H10 H10 H 0 1 N N N 10.561 -0.223 24.431 2.822 0.917 1.324 H10 KLD 36 KLD H11 H11 H 0 1 N N N 10.367 1.286 26.081 2.324 0.213 -1.605 H11 KLD 37 KLD H12 H12 H 0 1 N N N 11.693 2.221 25.310 3.086 1.709 -1.011 H12 KLD 38 KLD H13 H13 H 0 1 N N N 5.491 4.621 24.973 -3.414 1.276 -1.371 H13 KLD 39 KLD H14 H14 H 0 1 N N N 5.582 2.907 24.440 -2.401 -0.101 -1.866 H14 KLD 40 KLD H15 H15 H 0 1 N N N 6.678 2.513 26.808 -2.261 -0.801 0.543 H15 KLD 41 KLD H16 H16 H 0 1 N N N 5.911 4.083 27.224 -3.390 0.512 0.954 H16 KLD 42 KLD H17 H17 H 0 1 N N N 4.114 0.385 29.406 -2.904 -2.732 1.487 H17 KLD 43 KLD H18 H18 H 0 1 N N N 3.296 0.365 27.807 -4.345 -3.630 2.021 H18 KLD 44 KLD H19 H19 H 0 1 N N N 5.075 0.139 27.909 -3.878 -3.637 0.303 H19 KLD 45 KLD H20 H20 H 0 1 N N N 3.570 3.529 29.565 -6.738 -2.191 1.593 H20 KLD 46 KLD H21 H21 H 0 1 N N N 2.558 2.074 29.269 -6.174 -3.217 0.245 H21 KLD 47 KLD H22 H22 H 0 1 N N N 1.537 3.052 27.499 -6.984 -1.683 -1.250 H22 KLD 48 KLD H23 H23 H 0 1 N N N 3.769 4.412 26.169 -5.449 0.042 -1.653 H23 KLD 49 KLD H24 H24 H 0 1 N N N 2.798 3.004 25.618 -5.566 0.658 0.028 H24 KLD 50 KLD H25 H25 H 0 1 N N N 4.478 1.593 26.174 -3.987 -1.762 -1.008 H25 KLD 51 KLD H26 H26 H 0 1 N N N 15.047 -0.964 24.824 4.958 -2.834 -2.598 H26 KLD 52 KLD H27 H27 H 0 1 N N N 15.772 -1.125 23.369 6.562 -3.069 -2.157 H27 KLD 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 KLD C07 C04 SING N N 1 KLD C04 C03 DOUB Y N 2 KLD C04 C05 SING Y N 3 KLD C03 C02 SING Y N 4 KLD C05 C06 DOUB Y N 5 KLD C06 N01 SING Y N 6 KLD C06 C08 SING N N 7 KLD C02 N01 DOUB Y N 8 KLD C02 N02 SING N N 9 KLD F13 C13 SING N N 10 KLD C08 C09 SING N N 11 KLD C13 C14 DOUB Y N 12 KLD C13 C12 SING Y N 13 KLD C14 C15 SING Y N 14 KLD C12 C11 DOUB Y N 15 KLD C15 C16 DOUB Y N 16 KLD C15 C17 SING N N 17 KLD C11 C16 SING Y N 18 KLD C11 C09 SING N N 19 KLD C17 C18 SING N N 20 KLD C24 C25 SING N N 21 KLD C24 C23 SING N N 22 KLD C18 C25 SING N N 23 KLD C25 N21 SING N N 24 KLD C23 F23 SING N N 25 KLD C23 C22 SING N N 26 KLD N21 C21 SING N N 27 KLD N21 C22 SING N N 28 KLD C12 H1 SING N N 29 KLD C16 H2 SING N N 30 KLD C14 H3 SING N N 31 KLD C03 H4 SING N N 32 KLD C05 H5 SING N N 33 KLD C07 H6 SING N N 34 KLD C07 H7 SING N N 35 KLD C07 H8 SING N N 36 KLD C08 H9 SING N N 37 KLD C08 H10 SING N N 38 KLD C09 H11 SING N N 39 KLD C09 H12 SING N N 40 KLD C17 H13 SING N N 41 KLD C17 H14 SING N N 42 KLD C18 H15 SING N N 43 KLD C18 H16 SING N N 44 KLD C21 H17 SING N N 45 KLD C21 H18 SING N N 46 KLD C21 H19 SING N N 47 KLD C22 H20 SING N N 48 KLD C22 H21 SING N N 49 KLD C23 H22 SING N N 50 KLD C24 H23 SING N N 51 KLD C24 H24 SING N N 52 KLD C25 H25 SING N N 53 KLD N02 H26 SING N N 54 KLD N02 H27 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 KLD SMILES ACDLabs 12.01 "c1(cc(cc(c1)CCc2cc(cc(n2)N)C)CCC3CC(CN3C)F)F" KLD InChI InChI 1.03 "InChI=1S/C21H27F2N3/c1-14-7-19(25-21(24)8-14)5-3-15-9-16(11-17(22)10-15)4-6-20-12-18(23)13-26(20)2/h7-11,18,20H,3-6,12-13H2,1-2H3,(H2,24,25)/t18-,20+/m0/s1" KLD InChIKey InChI 1.03 ASCMQTSVWSFRKT-AZUAARDMSA-N KLD SMILES_CANONICAL CACTVS 3.385 "CN1C[C@@H](F)C[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2" KLD SMILES CACTVS 3.385 "CN1C[CH](F)C[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2" KLD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3C)F" KLD SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3C)F" # # 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 KLD "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" KLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-fluoranyl-5-[2-[(2~{R},4~{S})-4-fluoranyl-1-methyl-pyrrolidin-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 KLD "Create component" 2019-01-02 RCSB KLD "Initial release" 2019-03-13 RCSB ##