data_K47 # _chem_comp.id K47 _chem_comp.name "[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-26 _chem_comp.pdbx_modified_date 2019-04-26 _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 439.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K47 _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 6MUM _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 K47 N01 N1 N 0 1 Y N N -8.105 -26.075 28.008 4.068 -1.873 -0.032 N01 K47 1 K47 C02 C1 C 0 1 Y N N -7.245 -25.384 27.083 3.911 -0.527 -0.244 C02 K47 2 K47 N03 N2 N 0 1 Y N N -6.075 -25.070 27.608 2.634 -0.234 -0.295 N03 K47 3 K47 C04 C2 C 0 1 Y N N -6.150 -25.529 28.921 1.906 -1.362 -0.119 C04 K47 4 K47 C05 C3 C 0 1 Y N N -5.268 -25.515 30.045 0.533 -1.650 -0.078 C05 K47 5 K47 N06 N3 N 0 1 Y N N -5.620 -26.046 31.204 0.155 -2.907 0.119 N06 K47 6 K47 C07 C4 C 0 1 Y N N -6.835 -26.596 31.277 1.043 -3.872 0.273 C07 K47 7 K47 N08 N4 N 0 1 Y N N -7.770 -26.689 30.327 2.341 -3.650 0.243 N08 K47 8 K47 C09 C5 C 0 1 Y N N -7.371 -26.136 29.171 2.813 -2.424 0.051 C09 K47 9 K47 C10 C6 C 0 1 N N N -9.456 -26.600 27.819 5.340 -2.591 0.079 C10 K47 10 K47 C11 C7 C 0 1 Y N N -7.602 -25.147 25.686 5.014 0.445 -0.394 C11 K47 11 K47 O12 O1 O 0 1 N N N -4.065 -24.941 29.837 -0.386 -0.667 -0.235 O12 K47 12 K47 C13 C8 C 0 1 N N S -3.160 -24.669 30.953 -1.762 -1.050 -0.180 C13 K47 13 K47 C14 C9 C 0 1 N N N -3.635 -23.443 31.723 -2.624 -0.120 -1.059 C14 K47 14 K47 N15 N5 N 0 1 N N N -2.422 -22.655 31.931 -3.878 0.129 -0.333 N15 K47 15 K47 C16 C10 C 0 1 N N N -1.378 -22.963 30.944 -3.845 -0.619 0.937 C16 K47 16 K47 C17 C11 C 0 1 N N N -1.888 -24.219 30.258 -2.339 -0.818 1.242 C17 K47 17 K47 C18 C12 C 0 1 N N N -2.139 -21.741 32.885 -4.889 0.912 -0.757 C18 K47 18 K47 O19 O2 O 0 1 N N N -1.054 -21.185 32.909 -4.807 1.483 -1.824 O19 K47 19 K47 C20 C13 C 0 1 N N N -3.118 -21.523 34.025 -6.122 1.078 0.094 C20 K47 20 K47 C21 C14 C 0 1 N N N -2.326 -21.137 35.278 -7.110 2.011 -0.612 C21 K47 21 K47 C22 C15 C 0 1 N N N -3.246 -20.892 36.435 -8.390 2.112 0.222 C22 K47 22 K47 O23 O3 O 0 1 N N N -4.161 -19.848 36.122 -8.940 0.806 0.407 O23 K47 23 K47 C24 C16 C 0 1 N N N -4.913 -20.173 34.956 -8.079 -0.097 1.104 C24 K47 24 K47 C25 C17 C 0 1 N N N -4.111 -20.407 33.703 -6.786 -0.286 0.305 C25 K47 25 K47 C26 C18 C 0 1 Y N N -7.256 -24.067 24.894 5.115 1.669 0.231 C26 K47 26 K47 N27 N6 N 0 1 Y N N -7.763 -24.291 23.658 6.265 2.236 -0.176 N27 K47 27 K47 N28 N7 N 0 1 Y N N -8.403 -25.502 23.604 6.898 1.362 -1.067 N28 K47 28 K47 C29 C19 C 0 1 Y N N -8.283 -26.012 24.816 6.163 0.290 -1.198 C29 K47 29 K47 C30 C20 C 0 1 N N N -6.491 -22.845 25.257 4.119 2.263 1.194 C30 K47 30 K47 C31 C21 C 0 1 N N N -7.646 -23.380 22.460 6.770 3.547 0.242 C31 K47 31 K47 C32 C22 C 0 1 N N N -8.696 -23.545 21.404 7.641 3.384 1.489 C32 K47 32 K47 H1 H1 H 0 1 N N N -7.097 -27.023 32.234 0.692 -4.881 0.431 H1 K47 33 K47 H2 H2 H 0 1 N N N -9.801 -27.069 28.752 5.703 -2.844 -0.917 H2 K47 34 K47 H3 H3 H 0 1 N N N -10.135 -25.777 27.549 6.071 -1.959 0.583 H3 K47 35 K47 H4 H4 H 0 1 N N N -9.449 -27.349 27.013 5.192 -3.505 0.655 H4 K47 36 K47 H5 H5 H 0 1 N N N -2.998 -25.539 31.607 -1.884 -2.090 -0.483 H5 K47 37 K47 H6 H6 H 0 1 N N N -4.372 -22.876 31.136 -2.100 0.821 -1.228 H6 K47 38 K47 H7 H7 H 0 1 N N N -4.079 -23.736 32.686 -2.838 -0.604 -2.012 H7 K47 39 K47 H8 H8 H 0 1 N N N -0.414 -23.151 31.439 -4.319 -0.041 1.731 H8 K47 40 K47 H9 H9 H 0 1 N N N -1.266 -22.140 30.222 -4.341 -1.583 0.823 H9 K47 41 K47 H10 H10 H 0 1 N N N -2.100 -24.003 29.200 -2.180 -1.691 1.875 H10 K47 42 K47 H11 H11 H 0 1 N N N -1.129 -25.012 30.325 -1.911 0.076 1.696 H11 K47 43 K47 H12 H12 H 0 1 N N N -3.669 -22.455 34.217 -5.844 1.503 1.059 H12 K47 44 K47 H13 H13 H 0 1 N N N -1.635 -21.954 35.534 -6.665 3.001 -0.717 H13 K47 45 K47 H14 H14 H 0 1 N N N -1.752 -20.221 35.074 -7.348 1.612 -1.598 H14 K47 46 K47 H15 H15 H 0 1 N N N -3.806 -21.813 36.655 -8.158 2.549 1.193 H15 K47 47 K47 H16 H16 H 0 1 N N N -2.653 -20.604 37.316 -9.113 2.741 -0.297 H16 K47 48 K47 H17 H17 H 0 1 N N N -5.609 -19.344 34.761 -7.843 0.312 2.086 H17 K47 49 K47 H18 H18 H 0 1 N N N -5.484 -21.089 35.167 -8.578 -1.059 1.220 H18 K47 50 K47 H19 H19 H 0 1 N N N -3.573 -19.490 33.419 -7.017 -0.732 -0.662 H19 K47 51 K47 H20 H20 H 0 1 N N N -4.773 -20.713 32.880 -6.110 -0.939 0.857 H20 K47 52 K47 H21 H21 H 0 1 N N N -8.664 -26.981 25.104 6.391 -0.563 -1.820 H21 K47 53 K47 H22 H22 H 0 1 N N N -7.185 -22.071 25.617 4.373 1.965 2.210 H22 K47 54 K47 H23 H23 H 0 1 N N N -5.768 -23.087 26.050 4.143 3.350 1.117 H23 K47 55 K47 H24 H24 H 0 1 N N N -5.953 -22.473 24.372 3.119 1.904 0.949 H24 K47 56 K47 H25 H25 H 0 1 N N N -6.667 -23.563 21.993 7.364 3.980 -0.562 H25 K47 57 K47 H26 H26 H 0 1 N N N -7.692 -22.342 22.821 5.930 4.204 0.468 H26 K47 58 K47 H27 H27 H 0 1 N N N -8.509 -22.833 20.586 8.016 4.359 1.800 H27 K47 59 K47 H28 H28 H 0 1 N N N -8.663 -24.572 21.011 7.046 2.950 2.293 H28 K47 60 K47 H29 H29 H 0 1 N N N -9.687 -23.351 21.839 8.480 2.726 1.263 H29 K47 61 # # 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 K47 C32 C31 SING N N 1 K47 C31 N27 SING N N 2 K47 N28 N27 SING Y N 3 K47 N28 C29 DOUB Y N 4 K47 N27 C26 SING Y N 5 K47 C29 C11 SING Y N 6 K47 C26 C30 SING N N 7 K47 C26 C11 DOUB Y N 8 K47 C11 C02 SING N N 9 K47 C02 N03 DOUB Y N 10 K47 C02 N01 SING Y N 11 K47 N03 C04 SING Y N 12 K47 C10 N01 SING N N 13 K47 N01 C09 SING Y N 14 K47 C04 C09 DOUB Y N 15 K47 C04 C05 SING Y N 16 K47 C09 N08 SING Y N 17 K47 O12 C05 SING N N 18 K47 O12 C13 SING N N 19 K47 C05 N06 DOUB Y N 20 K47 C17 C16 SING N N 21 K47 C17 C13 SING N N 22 K47 N08 C07 DOUB Y N 23 K47 C16 N15 SING N N 24 K47 C13 C14 SING N N 25 K47 N06 C07 SING Y N 26 K47 C14 N15 SING N N 27 K47 N15 C18 SING N N 28 K47 C18 O19 DOUB N N 29 K47 C18 C20 SING N N 30 K47 C25 C20 SING N N 31 K47 C25 C24 SING N N 32 K47 C20 C21 SING N N 33 K47 C24 O23 SING N N 34 K47 C21 C22 SING N N 35 K47 O23 C22 SING N N 36 K47 C07 H1 SING N N 37 K47 C10 H2 SING N N 38 K47 C10 H3 SING N N 39 K47 C10 H4 SING N N 40 K47 C13 H5 SING N N 41 K47 C14 H6 SING N N 42 K47 C14 H7 SING N N 43 K47 C16 H8 SING N N 44 K47 C16 H9 SING N N 45 K47 C17 H10 SING N N 46 K47 C17 H11 SING N N 47 K47 C20 H12 SING N N 48 K47 C21 H13 SING N N 49 K47 C21 H14 SING N N 50 K47 C22 H15 SING N N 51 K47 C22 H16 SING N N 52 K47 C24 H17 SING N N 53 K47 C24 H18 SING N N 54 K47 C25 H19 SING N N 55 K47 C25 H20 SING N N 56 K47 C29 H21 SING N N 57 K47 C30 H22 SING N N 58 K47 C30 H23 SING N N 59 K47 C30 H24 SING N N 60 K47 C31 H25 SING N N 61 K47 C31 H26 SING N N 62 K47 C32 H27 SING N N 63 K47 C32 H28 SING N N 64 K47 C32 H29 SING N N 65 # # 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 K47 SMILES ACDLabs 12.01 "n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3)OC5CN(C(=O)C4CCOCC4)CC5)C" K47 InChI InChI 1.03 "InChI=1S/C22H29N7O3/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3/t16-/m0/s1" K47 InChIKey InChI 1.03 FHKPLLOSJHHKNU-INIZCTEOSA-N K47 SMILES_CANONICAL CACTVS 3.385 "CCn1ncc(c1C)c2nc3c(O[C@H]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C" K47 SMILES CACTVS 3.385 "CCn1ncc(c1C)c2nc3c(O[CH]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C" K47 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c(c(cn1)c2nc3c(n2C)ncnc3O[C@H]4CCN(C4)C(=O)C5CCOCC5)C" K47 SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c(c(cn1)c2nc3c(n2C)ncnc3OC4CCN(C4)C(=O)C5CCOCC5)C" # # 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 K47 "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone" K47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{S})-3-[8-(1-ethyl-5-methyl-pyrazol-4-yl)-9-methyl-purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K47 "Create component" 2018-10-26 RCSB K47 "Initial release" 2019-05-01 RCSB ##