data_KMD # _chem_comp.id KMD _chem_comp.name "6-[2-(3-fluoro-5-{2-[(2R)-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 2019-01-03 _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 341.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMD _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 6NG5 _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 KMD C02 C1 C 0 1 Y N N 116.846 243.360 359.844 -5.207 1.660 -0.921 C02 KMD 1 KMD C03 C2 C 0 1 Y N N 116.153 243.937 360.920 -6.249 1.364 -0.049 C03 KMD 2 KMD C04 C3 C 0 1 Y N N 116.621 245.148 361.421 -6.007 0.535 1.032 C04 KMD 3 KMD C05 C4 C 0 1 Y N N 117.723 245.758 360.847 -4.726 0.027 1.204 C05 KMD 4 KMD C06 C5 C 0 1 Y N N 118.350 245.154 359.771 -3.739 0.363 0.299 C06 KMD 5 KMD C07 C6 C 0 1 N N N 115.960 245.861 362.568 -7.109 0.190 2.001 C07 KMD 6 KMD C08 C7 C 0 1 N N N 119.591 245.762 359.178 -2.347 -0.185 0.480 C08 KMD 7 KMD C09 C8 C 0 1 N N N 120.570 244.868 359.930 -1.913 -0.909 -0.797 C09 KMD 8 KMD C11 C9 C 0 1 Y N N 122.026 245.226 359.800 -0.521 -1.456 -0.616 C11 KMD 9 KMD C12 C10 C 0 1 Y N N 122.960 244.380 360.391 -0.340 -2.729 -0.109 C12 KMD 10 KMD C13 C11 C 0 1 Y N N 124.318 244.675 360.297 0.939 -3.232 0.057 C13 KMD 11 KMD C14 C12 C 0 1 Y N N 124.737 245.810 359.609 2.036 -2.459 -0.285 C14 KMD 12 KMD C15 C13 C 0 1 Y N N 123.796 246.655 359.031 1.852 -1.186 -0.791 C15 KMD 13 KMD C16 C14 C 0 1 Y N N 122.433 246.366 359.113 0.575 -0.687 -0.962 C16 KMD 14 KMD C17 C15 C 0 1 N N N 124.281 247.873 358.286 3.046 -0.347 -1.169 C17 KMD 15 KMD C18 C16 C 0 1 N N N 124.793 247.397 356.930 3.486 0.486 0.036 C18 KMD 16 KMD C22 C17 C 0 1 N N R 125.324 248.550 356.090 4.615 1.430 -0.381 C22 KMD 17 KMD C23 C18 C 0 1 N N N 124.396 249.758 356.127 5.856 0.613 -0.795 C23 KMD 18 KMD C24 C19 C 0 1 N N N 124.491 250.367 354.730 7.032 1.455 -0.233 C24 KMD 19 KMD C25 C20 C 0 1 N N N 125.369 249.420 353.918 6.425 2.000 1.084 C25 KMD 20 KMD C26 C21 C 0 1 N N N 124.271 247.299 354.292 4.146 2.026 1.923 C26 KMD 21 KMD F13 F1 F 0 1 N N N 125.230 243.867 360.864 1.117 -4.476 0.553 F13 KMD 22 KMD N01 N1 N 0 1 Y N N 117.914 243.975 359.313 -3.999 1.156 -0.723 N01 KMD 23 KMD N02 N2 N 0 1 N N N 116.461 242.182 359.303 -5.438 2.487 -2.014 N02 KMD 24 KMD N21 N3 N 0 1 N N N 125.421 248.159 354.672 5.009 2.276 0.761 N21 KMD 25 KMD H1 H1 H 0 1 N N N 115.284 243.456 361.345 -7.234 1.776 -0.212 H1 KMD 26 KMD H2 H2 H 0 1 N N N 118.090 246.697 361.235 -4.504 -0.622 2.037 H2 KMD 27 KMD H3 H3 H 0 1 N N N 115.184 246.537 362.181 -7.621 -0.710 1.663 H3 KMD 28 KMD H4 H4 H 0 1 N N N 115.501 245.123 363.242 -6.682 0.016 2.989 H4 KMD 29 KMD H5 H5 H 0 1 N N N 116.712 246.444 363.120 -7.819 1.015 2.052 H5 KMD 30 KMD H6 H6 H 0 1 N N N 119.649 245.635 358.087 -1.658 0.634 0.685 H6 KMD 31 KMD H7 H7 H 0 1 N N N 119.706 246.827 359.429 -2.338 -0.885 1.315 H7 KMD 32 KMD H8 H8 H 0 1 N N N 120.308 244.906 360.998 -2.602 -1.728 -1.002 H8 KMD 33 KMD H9 H9 H 0 1 N N N 120.442 243.841 359.558 -1.922 -0.208 -1.632 H9 KMD 34 KMD H10 H10 H 0 1 N N N 122.633 243.498 360.921 -1.196 -3.331 0.157 H10 KMD 35 KMD H11 H11 H 0 1 N N N 125.790 246.034 359.524 3.034 -2.851 -0.155 H11 KMD 36 KMD H12 H12 H 0 1 N N N 121.706 247.017 358.651 0.432 0.307 -1.358 H12 KMD 37 KMD H13 H13 H 0 1 N N N 125.093 248.359 358.846 3.863 -0.997 -1.480 H13 KMD 38 KMD H14 H14 H 0 1 N N N 123.454 248.585 358.148 2.777 0.317 -1.991 H14 KMD 39 KMD H15 H15 H 0 1 N N N 123.968 246.912 356.388 2.641 1.069 0.403 H15 KMD 40 KMD H16 H16 H 0 1 N N N 125.603 246.671 357.090 3.839 -0.177 0.826 H16 KMD 41 KMD H17 H17 H 0 1 N N N 126.315 248.844 356.465 4.287 2.055 -1.212 H17 KMD 42 KMD H18 H18 H 0 1 N N N 124.729 250.479 356.888 5.837 -0.376 -0.337 H18 KMD 43 KMD H19 H19 H 0 1 N N N 123.364 249.447 356.345 5.920 0.532 -1.880 H19 KMD 44 KMD H20 H20 H 0 1 N N N 124.949 251.366 354.779 7.901 0.827 -0.033 H20 KMD 45 KMD H21 H21 H 0 1 N N N 123.491 250.444 354.278 7.289 2.268 -0.912 H21 KMD 46 KMD H22 H22 H 0 1 N N N 126.380 249.839 353.806 6.496 1.252 1.873 H22 KMD 47 KMD H23 H23 H 0 1 N N N 124.930 249.252 352.924 6.932 2.918 1.383 H23 KMD 48 KMD H24 H24 H 0 1 N N N 124.314 246.357 354.858 4.466 2.655 2.755 H24 KMD 49 KMD H25 H25 H 0 1 N N N 123.331 247.822 354.521 3.114 2.262 1.667 H25 KMD 50 KMD H26 H26 H 0 1 N N N 124.316 247.081 353.215 4.219 0.978 2.212 H26 KMD 51 KMD H27 H27 H 0 1 N N N 117.073 241.946 358.548 -6.323 2.855 -2.166 H27 KMD 52 KMD H28 H28 H 0 1 N N N 116.500 241.466 360.000 -4.714 2.696 -2.625 H28 KMD 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 KMD C25 N21 SING N N 1 KMD C25 C24 SING N N 2 KMD C26 N21 SING N N 3 KMD N21 C22 SING N N 4 KMD C24 C23 SING N N 5 KMD C22 C23 SING N N 6 KMD C22 C18 SING N N 7 KMD C18 C17 SING N N 8 KMD C17 C15 SING N N 9 KMD C15 C16 DOUB Y N 10 KMD C15 C14 SING Y N 11 KMD C16 C11 SING Y N 12 KMD C08 C06 SING N N 13 KMD C08 C09 SING N N 14 KMD N02 C02 SING N N 15 KMD N01 C06 DOUB Y N 16 KMD N01 C02 SING Y N 17 KMD C14 C13 DOUB Y N 18 KMD C06 C05 SING Y N 19 KMD C11 C09 SING N N 20 KMD C11 C12 DOUB Y N 21 KMD C02 C03 DOUB Y N 22 KMD C13 C12 SING Y N 23 KMD C13 F13 SING N N 24 KMD C05 C04 DOUB Y N 25 KMD C03 C04 SING Y N 26 KMD C04 C07 SING N N 27 KMD C03 H1 SING N N 28 KMD C05 H2 SING N N 29 KMD C07 H3 SING N N 30 KMD C07 H4 SING N N 31 KMD C07 H5 SING N N 32 KMD C08 H6 SING N N 33 KMD C08 H7 SING N N 34 KMD C09 H8 SING N N 35 KMD C09 H9 SING N N 36 KMD C12 H10 SING N N 37 KMD C14 H11 SING N N 38 KMD C16 H12 SING N N 39 KMD C17 H13 SING N N 40 KMD C17 H14 SING N N 41 KMD C18 H15 SING N N 42 KMD C18 H16 SING N N 43 KMD C22 H17 SING N N 44 KMD C23 H18 SING N N 45 KMD C23 H19 SING N N 46 KMD C24 H20 SING N N 47 KMD C24 H21 SING N N 48 KMD C25 H22 SING N N 49 KMD C25 H23 SING N N 50 KMD C26 H24 SING N N 51 KMD C26 H25 SING N N 52 KMD C26 H26 SING N N 53 KMD N02 H27 SING N N 54 KMD 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 KMD SMILES ACDLabs 12.01 "c3(cc(C)cc(CCc1cc(F)cc(c1)CCC2CCCN2C)n3)N" KMD 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-/m0/s1" KMD InChIKey InChI 1.03 LLEZATCTDGWSJC-FQEVSTJZSA-N KMD SMILES_CANONICAL CACTVS 3.385 "CN1CCC[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2" KMD SMILES CACTVS 3.385 "CN1CCC[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2" KMD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3CCCN3C" KMD 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 KMD "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" KMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-fluoranyl-5-[2-[(2~{R})-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 KMD "Create component" 2019-01-03 RCSB KMD "Initial release" 2019-03-13 RCSB ##