data_KLA # _chem_comp.id KLA _chem_comp.name "6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-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 2019-01-02 _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 345.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLA _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 6NGQ _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 KLA C02 C1 C 0 1 Y N N 14.346 0.445 23.194 -6.181 -0.163 -0.082 C02 KLA 1 KLA C03 C2 C 0 1 Y N N 14.618 1.241 22.080 -6.443 -1.529 -0.063 C03 KLA 2 KLA C04 C3 C 0 1 Y N N 13.624 2.071 21.575 -5.401 -2.411 0.163 C04 KLA 3 KLA C05 C4 C 0 1 Y N N 12.376 2.058 22.195 -4.128 -1.894 0.365 C05 KLA 4 KLA C06 C5 C 0 1 Y N N 12.141 1.232 23.300 -3.940 -0.527 0.333 C06 KLA 5 KLA C07 C6 C 0 1 N N N 13.892 2.960 20.359 -5.642 -3.898 0.191 C07 KLA 6 KLA C08 C7 C 0 1 N N N 10.783 1.200 23.978 -2.561 0.040 0.551 C08 KLA 7 KLA C09 C8 C 0 1 N N N 10.527 2.594 24.522 -2.188 0.942 -0.627 C09 KLA 8 KLA C11 C9 C 0 1 Y N N 9.060 2.934 24.644 -0.809 1.509 -0.409 C11 KLA 9 KLA C12 C10 C 0 1 Y N N 8.666 4.188 24.206 -0.652 2.706 0.266 C12 KLA 10 KLA C13 C11 C 0 1 Y N N 7.338 4.583 24.279 0.615 3.226 0.466 C13 KLA 11 KLA C14 C12 C 0 1 Y N N 6.396 3.717 24.805 1.724 2.546 -0.009 C14 KLA 12 KLA C15 C13 C 0 1 Y N N 6.774 2.458 25.253 1.565 1.351 -0.683 C15 KLA 13 KLA C16 C14 C 0 1 Y N N 8.109 2.056 25.168 0.299 0.830 -0.878 C16 KLA 14 KLA C17 C15 C 0 1 N N N 5.700 1.557 25.817 2.772 0.611 -1.201 C17 KLA 15 KLA C18 C16 C 0 1 N N N 4.479 2.410 26.162 3.277 -0.355 -0.128 C18 KLA 16 KLA C22 C17 C 0 1 N N R 3.928 1.996 27.516 4.503 -1.105 -0.653 C22 KLA 17 KLA C23 C18 C 0 1 N N N 2.517 2.493 27.786 4.956 -2.175 0.363 C23 KLA 18 KLA C24 C19 C 0 1 N N S 2.421 2.371 29.302 6.497 -2.161 0.300 C24 KLA 19 KLA C25 C20 C 0 1 N N N 3.849 2.577 29.799 6.845 -1.084 -0.750 C25 KLA 20 KLA F13 F1 F 0 1 N N N 6.960 5.799 23.844 0.769 4.395 1.124 F13 KLA 21 KLA F24 F2 F 0 1 N N N 1.568 3.283 29.861 7.032 -1.817 1.546 F24 KLA 22 KLA N01 N1 N 0 1 Y N N 13.131 0.448 23.768 -4.952 0.290 0.110 N01 KLA 23 KLA N02 N2 N 0 1 N N N 15.290 -0.369 23.697 -7.219 0.734 -0.308 N02 KLA 24 KLA N21 N3 N 0 1 N N N 4.726 2.582 28.608 5.663 -0.185 -0.770 N21 KLA 25 KLA H1 H1 H 0 1 N N N 15.592 1.212 21.615 -7.445 -1.897 -0.223 H1 KLA 26 KLA H2 H2 H 0 1 N N N 11.584 2.690 21.820 -3.293 -2.555 0.545 H2 KLA 27 KLA H3 H3 H 0 1 N N N 13.645 2.409 19.440 -5.521 -4.305 -0.812 H3 KLA 28 KLA H4 H4 H 0 1 N N N 13.269 3.865 20.422 -4.925 -4.370 0.863 H4 KLA 29 KLA H5 H5 H 0 1 N N N 14.954 3.246 20.341 -6.654 -4.095 0.544 H5 KLA 30 KLA H6 H6 H 0 1 N N N 10.004 0.929 23.251 -2.549 0.622 1.473 H6 KLA 31 KLA H7 H7 H 0 1 N N N 10.788 0.469 24.800 -1.841 -0.775 0.627 H7 KLA 32 KLA H8 H8 H 0 1 N N N 10.986 2.668 25.519 -2.201 0.361 -1.548 H8 KLA 33 KLA H9 H9 H 0 1 N N N 10.998 3.323 23.847 -2.908 1.758 -0.702 H9 KLA 34 KLA H10 H10 H 0 1 N N N 9.402 4.867 23.802 -1.518 3.235 0.635 H10 KLA 35 KLA H11 H11 H 0 1 N N N 5.362 4.022 24.868 2.713 2.951 0.146 H11 KLA 36 KLA H12 H12 H 0 1 N N N 8.404 1.073 25.505 0.176 -0.107 -1.401 H12 KLA 37 KLA H13 H13 H 0 1 N N N 5.423 0.798 25.070 2.499 0.051 -2.095 H13 KLA 38 KLA H14 H14 H 0 1 N N N 6.073 1.059 26.724 3.558 1.326 -1.446 H14 KLA 39 KLA H15 H15 H 0 1 N N N 4.772 3.470 26.195 3.551 0.206 0.766 H15 KLA 40 KLA H16 H16 H 0 1 N N N 3.705 2.267 25.394 2.491 -1.069 0.117 H16 KLA 41 KLA H17 H17 H 0 1 N N N 3.944 0.899 27.592 4.281 -1.566 -1.616 H17 KLA 42 KLA H18 H18 H 0 1 N N N 2.392 3.536 27.461 4.616 -1.914 1.365 H18 KLA 43 KLA H19 H19 H 0 1 N N N 1.768 1.861 27.286 4.574 -3.155 0.077 H19 KLA 44 KLA H20 H20 H 0 1 N N N 2.110 1.345 29.550 6.872 -3.135 -0.018 H20 KLA 45 KLA H21 H21 H 0 1 N N N 4.135 1.758 30.475 7.736 -0.534 -0.448 H21 KLA 46 KLA H22 H22 H 0 1 N N N 3.929 3.537 30.331 6.995 -1.541 -1.728 H22 KLA 47 KLA H23 H23 H 0 1 N N N 14.914 -0.878 24.471 -7.041 1.687 -0.326 H23 KLA 48 KLA H24 H24 H 0 1 N N N 15.588 -1.010 22.990 -8.121 0.406 -0.449 H24 KLA 49 KLA H25 H25 H 0 1 N N N 5.543 2.031 28.776 5.623 0.340 -1.631 H25 KLA 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 KLA C07 C04 SING N N 1 KLA C04 C03 DOUB Y N 2 KLA C04 C05 SING Y N 3 KLA C03 C02 SING Y N 4 KLA C05 C06 DOUB Y N 5 KLA C02 N02 SING N N 6 KLA C02 N01 DOUB Y N 7 KLA C06 N01 SING Y N 8 KLA C06 C08 SING N N 9 KLA F13 C13 SING N N 10 KLA C08 C09 SING N N 11 KLA C12 C13 DOUB Y N 12 KLA C12 C11 SING Y N 13 KLA C13 C14 SING Y N 14 KLA C09 C11 SING N N 15 KLA C11 C16 DOUB Y N 16 KLA C14 C15 DOUB Y N 17 KLA C16 C15 SING Y N 18 KLA C15 C17 SING N N 19 KLA C17 C18 SING N N 20 KLA C18 C22 SING N N 21 KLA C22 C23 SING N N 22 KLA C22 N21 SING N N 23 KLA C23 C24 SING N N 24 KLA N21 C25 SING N N 25 KLA C24 C25 SING N N 26 KLA C24 F24 SING N N 27 KLA C03 H1 SING N N 28 KLA C05 H2 SING N N 29 KLA C07 H3 SING N N 30 KLA C07 H4 SING N N 31 KLA C07 H5 SING N N 32 KLA C08 H6 SING N N 33 KLA C08 H7 SING N N 34 KLA C09 H8 SING N N 35 KLA C09 H9 SING N N 36 KLA C12 H10 SING N N 37 KLA C14 H11 SING N N 38 KLA C16 H12 SING N N 39 KLA C17 H13 SING N N 40 KLA C17 H14 SING N N 41 KLA C18 H15 SING N N 42 KLA C18 H16 SING N N 43 KLA C22 H17 SING N N 44 KLA C23 H18 SING N N 45 KLA C23 H19 SING N N 46 KLA C24 H20 SING N N 47 KLA C25 H21 SING N N 48 KLA C25 H22 SING N N 49 KLA N02 H23 SING N N 50 KLA N02 H24 SING N N 51 KLA N21 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 KLA SMILES ACDLabs 12.01 "c1(N)nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3CC(CN3)F" KLA InChI InChI 1.03 "InChI=1S/C20H25F2N3/c1-13-6-19(25-20(23)7-13)5-3-15-8-14(9-16(21)10-15)2-4-18-11-17(22)12-24-18/h6-10,17-18,24H,2-5,11-12H2,1H3,(H2,23,25)/t17-,18+/m0/s1" KLA InChIKey InChI 1.03 PNHNZORGNQGMRR-ZWKOTPCHSA-N KLA SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3)c2)c1" KLA SMILES CACTVS 3.385 "Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3C[CH](F)CN3)c2)c1" KLA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3)F" KLA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3)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 KLA "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" KLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-fluoranyl-5-[2-[(2~{R},4~{S})-4-fluoranylpyrrolidin-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 KLA "Create component" 2019-01-02 RCSB KLA "Initial release" 2019-03-13 RCSB ##