data_KL4 # _chem_comp.id KL4 _chem_comp.name "6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 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 327.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KL4 _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 6NGN _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 KL4 C02 C1 C 0 1 Y N N 14.518 0.095 23.515 5.607 -0.196 0.251 C02 KL4 1 KL4 C03 C2 C 0 1 Y N N 14.830 0.891 22.397 5.842 -1.557 0.082 C03 KL4 2 KL4 C04 C3 C 0 1 Y N N 13.829 1.666 21.814 4.801 -2.374 -0.321 C04 KL4 3 KL4 C05 C4 C 0 1 Y N N 12.551 1.624 22.359 3.556 -1.801 -0.540 C05 KL4 4 KL4 C06 C5 C 0 1 Y N N 12.278 0.816 23.461 3.394 -0.443 -0.353 C06 KL4 5 KL4 C07 C6 C 0 1 N N N 14.093 2.537 20.598 5.014 -3.853 -0.516 C07 KL4 6 KL4 C08 C7 C 0 1 N N N 10.878 0.780 24.025 2.044 0.184 -0.589 C08 KL4 7 KL4 C09 C8 C 0 1 N N N 10.824 1.709 25.218 1.609 0.947 0.664 C09 KL4 8 KL4 C11 C9 C 0 1 Y N N 9.819 2.808 24.976 0.260 1.574 0.428 C11 KL4 9 KL4 C12 C10 C 0 1 Y N N 10.251 4.017 24.455 0.173 2.848 -0.102 C12 KL4 10 KL4 C13 C11 C 0 1 Y N N 9.334 5.036 24.227 -1.067 3.424 -0.320 C13 KL4 11 KL4 C14 C12 C 0 1 Y N N 7.985 4.856 24.526 -2.219 2.723 -0.006 C14 KL4 12 KL4 C15 C13 C 0 1 Y N N 7.551 3.644 25.049 -2.130 1.450 0.524 C15 KL4 13 KL4 C16 C14 C 0 1 Y N N 8.471 2.624 25.276 -0.891 0.873 0.735 C16 KL4 14 KL4 C17 C15 C 0 1 N N N 6.091 3.434 25.384 -3.384 0.687 0.865 C17 KL4 15 KL4 C18 C16 C 0 1 N N N 5.737 4.295 26.595 -3.834 -0.126 -0.350 C18 KL4 16 KL4 C22 C17 C 0 1 N N S 4.677 3.648 27.486 -5.107 -0.901 -0.003 C22 KL4 17 KL4 C23 C18 C 0 1 N N N 3.502 3.141 26.657 -5.607 -1.697 -1.234 C23 KL4 18 KL4 C24 C19 C 0 1 N N N 3.194 1.742 27.171 -6.429 -2.828 -0.563 C24 KL4 19 KL4 C25 C20 C 0 1 N N N 4.146 1.487 28.335 -5.627 -3.126 0.721 C25 KL4 20 KL4 F13 F1 F 0 1 N N N 9.758 6.205 23.720 -1.152 4.669 -0.837 F13 KL4 21 KL4 N01 N1 N 0 1 Y N N 13.262 0.074 24.014 4.405 0.312 0.032 N01 KL4 22 KL4 N02 N2 N 0 1 N N N 15.473 -0.668 24.097 6.643 0.636 0.661 N02 KL4 23 KL4 N21 N3 N 0 1 N N N 5.225 2.487 28.222 -4.821 -1.929 1.021 N21 KL4 24 KL4 H1 H1 H 0 1 N N N 15.833 0.901 21.996 6.824 -1.969 0.261 H1 KL4 25 KL4 H2 H2 H 0 1 N N N 11.763 2.222 21.925 2.722 -2.412 -0.855 H2 KL4 26 KL4 H3 H3 H 0 1 N N N 14.401 3.541 20.925 5.315 -4.044 -1.546 H3 KL4 27 KL4 H4 H4 H 0 1 N N N 14.893 2.087 19.992 5.795 -4.201 0.161 H4 KL4 28 KL4 H5 H5 H 0 1 N N N 13.176 2.614 19.996 4.087 -4.385 -0.305 H5 KL4 29 KL4 H6 H6 H 0 1 N N N 10.160 1.113 23.261 2.107 0.874 -1.431 H6 KL4 30 KL4 H7 H7 H 0 1 N N N 10.630 -0.244 24.339 1.315 -0.595 -0.812 H7 KL4 31 KL4 H8 H8 H 0 1 N N N 10.530 1.138 26.111 1.547 0.256 1.506 H8 KL4 32 KL4 H9 H9 H 0 1 N N N 11.817 2.154 25.378 2.338 1.726 0.887 H9 KL4 33 KL4 H10 H10 H 0 1 N N N 11.296 4.167 24.227 1.073 3.393 -0.346 H10 KL4 34 KL4 H11 H11 H 0 1 N N N 7.280 5.655 24.352 -3.187 3.171 -0.175 H11 KL4 35 KL4 H12 H12 H 0 1 N N N 8.137 1.683 25.688 -0.823 -0.123 1.146 H12 KL4 36 KL4 H13 H13 H 0 1 N N N 5.468 3.728 24.526 -3.184 0.014 1.699 H13 KL4 37 KL4 H14 H14 H 0 1 N N N 5.914 2.374 25.619 -4.171 1.388 1.145 H14 KL4 38 KL4 H15 H15 H 0 1 N N N 6.647 4.456 27.191 -4.034 0.546 -1.184 H15 KL4 39 KL4 H16 H16 H 0 1 N N N 5.355 5.263 26.239 -3.047 -0.827 -0.629 H16 KL4 40 KL4 H17 H17 H 0 1 N N N 4.310 4.397 28.203 -5.881 -0.219 0.350 H17 KL4 41 KL4 H18 H18 H 0 1 N N N 3.774 3.105 25.592 -6.240 -1.077 -1.869 H18 KL4 42 KL4 H19 H19 H 0 1 N N N 2.629 3.797 26.791 -4.770 -2.106 -1.800 H19 KL4 43 KL4 H20 H20 H 0 1 N N N 2.151 1.685 27.514 -7.433 -2.481 -0.319 H20 KL4 44 KL4 H21 H21 H 0 1 N N N 3.359 1.000 26.376 -6.470 -3.708 -1.205 H21 KL4 45 KL4 H22 H22 H 0 1 N N N 3.617 1.606 29.292 -6.310 -3.329 1.546 H22 KL4 46 KL4 H23 H23 H 0 1 N N N 4.562 0.471 28.270 -4.975 -3.984 0.560 H23 KL4 47 KL4 H24 H24 H 0 1 N N N 15.077 -1.170 24.866 6.483 1.584 0.784 H24 KL4 48 KL4 H25 H25 H 0 1 N N N 15.836 -1.316 23.427 7.526 0.268 0.823 H25 KL4 49 KL4 H26 H26 H 0 1 N N N 5.999 2.099 27.722 -3.837 -2.151 1.045 H26 KL4 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 KL4 C07 C04 SING N N 1 KL4 C04 C05 DOUB Y N 2 KL4 C04 C03 SING Y N 3 KL4 C05 C06 SING Y N 4 KL4 C03 C02 DOUB Y N 5 KL4 C06 N01 DOUB Y N 6 KL4 C06 C08 SING N N 7 KL4 C02 N01 SING Y N 8 KL4 C02 N02 SING N N 9 KL4 F13 C13 SING N N 10 KL4 C08 C09 SING N N 11 KL4 C13 C12 DOUB Y N 12 KL4 C13 C14 SING Y N 13 KL4 C12 C11 SING Y N 14 KL4 C14 C15 DOUB Y N 15 KL4 C11 C09 SING N N 16 KL4 C11 C16 DOUB Y N 17 KL4 C15 C16 SING Y N 18 KL4 C15 C17 SING N N 19 KL4 C17 C18 SING N N 20 KL4 C18 C22 SING N N 21 KL4 C23 C24 SING N N 22 KL4 C23 C22 SING N N 23 KL4 C24 C25 SING N N 24 KL4 C22 N21 SING N N 25 KL4 N21 C25 SING N N 26 KL4 C03 H1 SING N N 27 KL4 C05 H2 SING N N 28 KL4 C07 H3 SING N N 29 KL4 C07 H4 SING N N 30 KL4 C07 H5 SING N N 31 KL4 C08 H6 SING N N 32 KL4 C08 H7 SING N N 33 KL4 C09 H8 SING N N 34 KL4 C09 H9 SING N N 35 KL4 C12 H10 SING N N 36 KL4 C14 H11 SING N N 37 KL4 C16 H12 SING N N 38 KL4 C17 H13 SING N N 39 KL4 C17 H14 SING N N 40 KL4 C18 H15 SING N N 41 KL4 C18 H16 SING N N 42 KL4 C22 H17 SING N N 43 KL4 C23 H18 SING N N 44 KL4 C23 H19 SING N N 45 KL4 C24 H20 SING N N 46 KL4 C24 H21 SING N N 47 KL4 C25 H22 SING N N 48 KL4 C25 H23 SING N N 49 KL4 N02 H24 SING N N 50 KL4 N02 H25 SING N N 51 KL4 N21 H26 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 KL4 SMILES ACDLabs 12.01 "c1(nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3NCCC3)N" KL4 InChI InChI 1.03 "InChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m1/s1" KL4 InChIKey InChI 1.03 PTOVOAJZRWYLQM-GOSISDBHSA-N KL4 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3)c2)c1" KL4 SMILES CACTVS 3.385 "Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3CCCN3)c2)c1" KL4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCCN3" KL4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3" # # 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 KL4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" KL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-fluoranyl-5-[2-[(2~{S})-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 KL4 "Create component" 2019-01-02 RCSB KL4 "Initial release" 2019-03-13 RCSB ##