data_KMA # _chem_comp.id KMA _chem_comp.name "6-[2-(3-fluoro-5-{2-[(2R)-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 2019-01-03 _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 327.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMA _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 6NG4 _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 KMA F13 F1 F 0 1 N N N 125.316 242.875 358.897 1.152 4.621 0.312 F13 KMA 1 KMA C13 C1 C 0 1 Y N N 124.423 243.688 358.307 1.062 3.273 0.284 C13 KMA 2 KMA C12 C2 C 0 1 Y N N 123.075 243.497 358.570 -0.128 2.665 -0.078 C12 KMA 3 KMA C14 C3 C 0 1 Y N N 124.832 244.701 357.440 2.162 2.499 0.611 C14 KMA 4 KMA C15 C4 C 0 1 Y N N 123.885 245.532 356.841 2.071 1.120 0.577 C15 KMA 5 KMA C17 C5 C 0 1 N N N 124.317 246.637 355.894 3.270 0.277 0.928 C17 KMA 6 KMA C18 C6 C 0 1 N N N 125.321 246.107 354.878 4.089 0.004 -0.335 C18 KMA 7 KMA C22 C7 C 0 1 N N R 125.714 247.162 353.839 5.306 -0.852 0.021 C22 KMA 8 KMA C23 C8 C 0 1 N N N 126.589 248.263 354.423 6.215 -1.036 -1.213 C23 KMA 9 KMA C24 C9 C 0 1 N N N 126.316 249.473 353.539 6.738 -2.484 -1.113 C24 KMA 10 KMA C25 C10 C 0 1 N N N 124.998 249.189 352.823 6.101 -3.053 0.173 C25 KMA 11 KMA N21 N1 N 0 1 N N N 124.538 247.857 353.266 4.883 -2.229 0.383 N21 KMA 12 KMA C16 C11 C 0 1 Y N N 122.529 245.336 357.106 0.882 0.515 0.215 C16 KMA 13 KMA C11 C12 C 0 1 Y N N 122.132 244.319 357.973 -0.218 1.287 -0.107 C11 KMA 14 KMA C09 C13 C 0 1 N N N 120.682 244.060 358.296 -1.514 0.625 -0.500 C09 KMA 15 KMA C08 C14 C 0 1 N N N 119.696 244.793 357.397 -2.365 0.389 0.749 C08 KMA 16 KMA C06 C15 C 0 1 Y N N 118.413 244.237 357.946 -3.661 -0.273 0.356 C06 KMA 17 KMA C05 C16 C 0 1 Y N N 117.757 244.885 358.983 -4.028 -1.462 0.955 C05 KMA 18 KMA N01 N2 N 0 1 Y N N 117.959 243.068 357.479 -4.432 0.294 -0.552 N01 KMA 19 KMA C02 C17 C 0 1 Y N N 116.833 242.519 357.967 -5.579 -0.252 -0.928 C02 KMA 20 KMA N02 N3 N 0 1 N N N 116.422 241.348 357.441 -6.361 0.380 -1.888 N02 KMA 21 KMA C03 C18 C 0 1 Y N N 116.128 243.138 358.997 -6.008 -1.452 -0.370 C03 KMA 22 KMA C04 C19 C 0 1 Y N N 116.602 244.339 359.514 -5.223 -2.067 0.589 C04 KMA 23 KMA C07 C20 C 0 1 N N N 115.891 245.063 360.635 -5.655 -3.365 1.221 C07 KMA 24 KMA H1 H1 H 0 1 N N N 122.760 242.709 359.239 -0.985 3.269 -0.338 H1 KMA 25 KMA H2 H2 H 0 1 N N N 125.882 244.842 357.232 3.091 2.972 0.893 H2 KMA 26 KMA H3 H3 H 0 1 N N N 124.782 247.449 356.473 3.887 0.807 1.654 H3 KMA 27 KMA H4 H4 H 0 1 N N N 123.435 247.024 355.363 2.936 -0.668 1.356 H4 KMA 28 KMA H5 H5 H 0 1 N N N 124.875 245.247 354.357 3.472 -0.525 -1.061 H5 KMA 29 KMA H6 H6 H 0 1 N N N 126.226 245.783 355.412 4.423 0.950 -0.763 H6 KMA 30 KMA H7 H7 H 0 1 N N N 126.269 246.665 353.030 5.864 -0.396 0.839 H7 KMA 31 KMA H8 H8 H 0 1 N N N 127.651 247.981 354.379 5.640 -0.903 -2.130 H8 KMA 32 KMA H9 H9 H 0 1 N N N 126.308 248.472 355.466 7.044 -0.329 -1.181 H9 KMA 33 KMA H10 H10 H 0 1 N N N 127.127 249.602 352.807 6.420 -3.062 -1.981 H10 KMA 34 KMA H11 H11 H 0 1 N N N 126.228 250.382 354.153 7.825 -2.489 -1.034 H11 KMA 35 KMA H12 H12 H 0 1 N N N 125.153 249.191 351.734 5.833 -4.100 0.033 H12 KMA 36 KMA H13 H13 H 0 1 N N N 124.252 249.953 353.089 6.784 -2.943 1.015 H13 KMA 37 KMA H14 H14 H 0 1 N N N 123.824 247.953 353.960 4.128 -2.542 -0.208 H14 KMA 38 KMA H16 H16 H 0 1 N N N 121.789 245.970 356.641 0.812 -0.563 0.189 H16 KMA 39 KMA H17 H17 H 0 1 N N N 120.500 244.374 359.334 -2.056 1.269 -1.193 H17 KMA 40 KMA H18 H18 H 0 1 N N N 120.496 242.980 358.201 -1.303 -0.330 -0.982 H18 KMA 41 KMA H19 H19 H 0 1 N N N 119.836 244.536 356.337 -1.824 -0.255 1.441 H19 KMA 42 KMA H20 H20 H 0 1 N N N 119.758 245.884 357.521 -2.577 1.344 1.230 H20 KMA 43 KMA H21 H21 H 0 1 N N N 118.147 245.813 359.374 -3.392 -1.916 1.699 H21 KMA 44 KMA H22 H22 H 0 1 N N N 117.061 241.059 356.728 -6.066 1.217 -2.280 H22 KMA 45 KMA H23 H23 H 0 1 N N N 116.388 240.653 358.160 -7.202 -0.016 -2.166 H23 KMA 46 KMA H24 H24 H 0 1 N N N 115.226 242.691 359.389 -6.944 -1.895 -0.678 H24 KMA 47 KMA H25 H25 H 0 1 N N N 115.153 245.760 360.212 -6.248 -3.156 2.111 H25 KMA 48 KMA H26 H26 H 0 1 N N N 115.378 244.331 361.277 -6.253 -3.934 0.510 H26 KMA 49 KMA H27 H27 H 0 1 N N N 116.625 245.624 361.233 -4.774 -3.943 1.500 H27 KMA 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 KMA C25 N21 SING N N 1 KMA C25 C24 SING N N 2 KMA N21 C22 SING N N 3 KMA C24 C23 SING N N 4 KMA C22 C23 SING N N 5 KMA C22 C18 SING N N 6 KMA C18 C17 SING N N 7 KMA C17 C15 SING N N 8 KMA C15 C16 DOUB Y N 9 KMA C15 C14 SING Y N 10 KMA C16 C11 SING Y N 11 KMA C08 C06 SING N N 12 KMA C08 C09 SING N N 13 KMA C14 C13 DOUB Y N 14 KMA N02 C02 SING N N 15 KMA N01 C06 DOUB Y N 16 KMA N01 C02 SING Y N 17 KMA C06 C05 SING Y N 18 KMA C02 C03 DOUB Y N 19 KMA C11 C09 SING N N 20 KMA C11 C12 DOUB Y N 21 KMA C13 C12 SING Y N 22 KMA C13 F13 SING N N 23 KMA C05 C04 DOUB Y N 24 KMA C03 C04 SING Y N 25 KMA C04 C07 SING N N 26 KMA C12 H1 SING N N 27 KMA C14 H2 SING N N 28 KMA C17 H3 SING N N 29 KMA C17 H4 SING N N 30 KMA C18 H5 SING N N 31 KMA C18 H6 SING N N 32 KMA C22 H7 SING N N 33 KMA C23 H8 SING N N 34 KMA C23 H9 SING N N 35 KMA C24 H10 SING N N 36 KMA C24 H11 SING N N 37 KMA C25 H12 SING N N 38 KMA C25 H13 SING N N 39 KMA N21 H14 SING N N 40 KMA C16 H16 SING N N 41 KMA C09 H17 SING N N 42 KMA C09 H18 SING N N 43 KMA C08 H19 SING N N 44 KMA C08 H20 SING N N 45 KMA C05 H21 SING N N 46 KMA N02 H22 SING N N 47 KMA N02 H23 SING N N 48 KMA C03 H24 SING N N 49 KMA C07 H25 SING N N 50 KMA C07 H26 SING N N 51 KMA C07 H27 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 KMA SMILES ACDLabs 12.01 "Fc1cc(cc(c1)CCC2CCCN2)CCc3cc(cc(n3)N)C" KMA 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-/m0/s1" KMA InChIKey InChI 1.03 PTOVOAJZRWYLQM-SFHVURJKSA-N KMA SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCCN3)c2)c1" KMA SMILES CACTVS 3.385 "Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3CCCN3)c2)c1" KMA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3CCCN3" KMA 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 KMA "SYSTEMATIC NAME" ACDLabs 12.01 "6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine" KMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-fluoranyl-5-[2-[(2~{R})-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 KMA "Create component" 2019-01-03 RCSB KMA "Initial release" 2019-03-13 RCSB ##