data_D0E # _chem_comp.id D0E _chem_comp.name "3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2018-05-11 _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 399.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0E _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 6F8W _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 D0E C10 C1 C 0 1 Y N N -31.755 -1.361 -25.749 -2.424 1.666 0.044 C10 D0E 1 D0E C13 C2 C 0 1 Y N N -30.579 -0.556 -25.953 -1.096 2.317 -0.085 C13 D0E 2 D0E C15 C3 C 0 1 N N N -28.907 3.451 -25.586 3.002 1.316 0.050 C15 D0E 3 D0E C17 C4 C 0 1 N N N -30.596 2.524 -28.034 4.526 -0.721 1.356 C17 D0E 4 D0E C20 C5 C 0 1 N N N -28.712 3.280 -29.473 6.556 -0.141 -0.025 C20 D0E 5 D0E C21 C6 C 0 1 Y N N -28.615 0.193 -26.571 0.508 3.867 -0.060 C21 D0E 6 D0E C22 C7 C 0 1 Y N N -29.482 -0.800 -26.802 -0.808 3.671 0.174 C22 D0E 7 D0E C01 C8 C 0 1 N N N -35.706 -4.055 -24.185 -7.231 0.710 0.721 C01 D0E 8 D0E O01 O1 O 0 1 N N N -34.865 -3.971 -25.241 -6.124 -0.138 0.407 O01 D0E 9 D0E C02 C9 C 0 1 Y N N -33.891 -3.060 -25.320 -4.907 0.456 0.287 C02 D0E 10 D0E C03 C10 C 0 1 Y N N -33.064 -3.345 -26.339 -3.784 -0.314 -0.007 C03 D0E 11 D0E O02 O2 O 0 1 N N N -33.116 -4.351 -27.210 -3.906 -1.658 -0.175 O02 D0E 12 D0E C04 C11 C 0 1 N N N -32.943 -4.181 -28.590 -2.740 -2.367 -0.600 C04 D0E 13 D0E C05 C12 C 0 1 N N N -34.079 -4.640 -29.495 -3.134 -3.683 -1.302 C05 D0E 14 D0E C06 C13 C 0 1 N N N -33.508 -5.825 -30.077 -2.092 -4.735 -0.881 C06 D0E 15 D0E C07 C14 C 0 1 N N N -32.532 -6.242 -29.048 -1.102 -4.022 0.062 C07 D0E 16 D0E C08 C15 C 0 1 N N N -31.809 -4.973 -28.797 -1.906 -2.821 0.624 C08 D0E 17 D0E C09 C16 C 0 1 Y N N -31.973 -2.488 -26.540 -2.546 0.289 -0.134 C09 D0E 18 D0E C11 C17 C 0 1 Y N N -32.607 -1.142 -24.736 -3.548 2.430 0.349 C11 D0E 19 D0E C12 C18 C 0 1 Y N N -33.658 -1.981 -24.547 -4.783 1.824 0.469 C12 D0E 20 D0E N01 N1 N 0 1 Y N N -30.298 0.466 -25.261 0.022 1.730 -0.457 N01 D0E 21 D0E N02 N2 N 0 1 Y N N -29.128 0.940 -25.631 1.041 2.690 -0.449 N02 D0E 22 D0E C14 C19 C 0 1 N N N -28.477 2.085 -25.085 2.444 2.457 -0.803 C14 D0E 23 D0E C16 C20 C 0 1 N N N -28.488 3.568 -27.055 4.445 1.076 -0.314 C16 D0E 24 D0E N03 N3 N 0 1 N N N -29.252 3.113 -28.112 5.147 0.112 0.313 N03 D0E 25 D0E C18 C21 C 0 1 N N N -30.912 1.432 -29.058 4.797 -2.193 1.026 C18 D0E 26 D0E O03 O3 O 0 1 N N N -30.481 1.797 -30.368 6.199 -2.378 0.818 O03 D0E 27 D0E C19 C22 C 0 1 N N N -29.094 2.127 -30.411 6.729 -1.643 -0.287 C19 D0E 28 D0E O04 O4 O 0 1 N N N -27.386 4.080 -27.270 4.974 1.751 -1.171 O04 D0E 29 D0E H19 H1 H 0 1 N N N -28.416 4.238 -24.994 2.933 1.583 1.104 H19 D0E 30 D0E H01 H2 H 0 1 N N N -29.999 3.554 -25.500 2.426 0.409 -0.134 H01 D0E 31 D0E H21 H3 H 0 1 N N N -31.327 3.335 -28.171 4.958 -0.476 2.326 H21 D0E 32 D0E H20 H4 H 0 1 N N N -30.715 2.089 -27.031 3.451 -0.541 1.378 H20 D0E 33 D0E H26 H5 H 0 1 N N N -27.615 3.334 -29.411 6.826 0.422 -0.918 H26 D0E 34 D0E H27 H6 H 0 1 N N N -29.102 4.219 -29.893 7.193 0.162 0.806 H27 D0E 35 D0E H28 H7 H 0 1 N N N -27.669 0.347 -27.069 1.039 4.801 0.046 H28 D0E 36 D0E H29 H8 H 0 1 N N N -29.365 -1.619 -27.496 -1.514 4.420 0.502 H29 D0E 37 D0E H02 H9 H 0 1 N N N -36.418 -4.878 -24.347 -7.051 1.204 1.676 H02 D0E 38 D0E H03 H10 H 0 1 N N N -35.127 -4.247 -23.270 -7.346 1.461 -0.060 H03 D0E 39 D0E H04 H11 H 0 1 N N N -36.257 -3.109 -24.079 -8.140 0.112 0.787 H04 D0E 40 D0E H05 H12 H 0 1 N N N -32.719 -3.128 -28.818 -2.137 -1.747 -1.263 H05 D0E 41 D0E H06 H13 H 0 1 N N N -34.314 -3.887 -30.262 -4.128 -3.994 -0.982 H06 D0E 42 D0E H07 H14 H 0 1 N N N -34.987 -4.871 -28.918 -3.115 -3.549 -2.383 H07 D0E 43 D0E H08 H15 H 0 1 N N N -34.273 -6.599 -30.237 -2.582 -5.556 -0.357 H08 D0E 44 D0E H09 H16 H 0 1 N N N -33.009 -5.600 -31.031 -1.567 -5.112 -1.759 H09 D0E 45 D0E H11 H17 H 0 1 N N N -33.036 -6.604 -28.140 -0.796 -4.688 0.868 H11 D0E 46 D0E H10 H18 H 0 1 N N N -31.856 -7.022 -29.428 -0.233 -3.669 -0.494 H10 D0E 47 D0E H13 H19 H 0 1 N N N -31.161 -5.024 -27.909 -1.235 -2.028 0.955 H13 D0E 48 D0E H12 H20 H 0 1 N N N -31.217 -4.645 -29.664 -2.559 -3.141 1.437 H12 D0E 49 D0E H14 H21 H 0 1 N N N -31.277 -2.709 -27.336 -1.676 -0.305 -0.371 H14 D0E 50 D0E H15 H22 H 0 1 N N N -32.458 -0.302 -24.074 -3.454 3.497 0.491 H15 D0E 51 D0E H16 H23 H 0 1 N N N -34.341 -1.773 -23.737 -5.655 2.419 0.697 H16 D0E 52 D0E H18 H24 H 0 1 N N N -28.641 2.068 -23.997 3.020 3.363 -0.620 H18 D0E 53 D0E H17 H25 H 0 1 N N N -27.402 1.982 -25.295 2.513 2.189 -1.858 H17 D0E 54 D0E H22 H26 H 0 1 N N N -31.999 1.262 -29.075 4.466 -2.819 1.855 H22 D0E 55 D0E H23 H27 H 0 1 N N N -30.401 0.505 -28.760 4.254 -2.469 0.122 H23 D0E 56 D0E H24 H28 H 0 1 N N N -28.515 1.237 -30.123 6.194 -1.917 -1.197 H24 D0E 57 D0E H25 H29 H 0 1 N N N -28.836 2.415 -31.441 7.788 -1.873 -0.404 H25 D0E 58 # 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 D0E C19 O03 SING N N 1 D0E C19 C20 SING N N 2 D0E O03 C18 SING N N 3 D0E C06 C05 SING N N 4 D0E C06 C07 SING N N 5 D0E C05 C04 SING N N 6 D0E C20 N03 SING N N 7 D0E C18 C17 SING N N 8 D0E C07 C08 SING N N 9 D0E C08 C04 SING N N 10 D0E C04 O02 SING N N 11 D0E N03 C17 SING N N 12 D0E N03 C16 SING N N 13 D0E O04 C16 DOUB N N 14 D0E O02 C03 SING N N 15 D0E C16 C15 SING N N 16 D0E C22 C21 DOUB Y N 17 D0E C22 C13 SING Y N 18 D0E C21 N02 SING Y N 19 D0E C09 C03 DOUB Y N 20 D0E C09 C10 SING Y N 21 D0E C03 C02 SING Y N 22 D0E C13 C10 SING N N 23 D0E C13 N01 DOUB Y N 24 D0E C10 C11 DOUB Y N 25 D0E N02 N01 SING Y N 26 D0E N02 C14 SING N N 27 D0E C15 C14 SING N N 28 D0E C02 O01 SING N N 29 D0E C02 C12 DOUB Y N 30 D0E O01 C01 SING N N 31 D0E C11 C12 SING Y N 32 D0E C15 H19 SING N N 33 D0E C15 H01 SING N N 34 D0E C17 H21 SING N N 35 D0E C17 H20 SING N N 36 D0E C20 H26 SING N N 37 D0E C20 H27 SING N N 38 D0E C21 H28 SING N N 39 D0E C22 H29 SING N N 40 D0E C01 H02 SING N N 41 D0E C01 H03 SING N N 42 D0E C01 H04 SING N N 43 D0E C04 H05 SING N N 44 D0E C05 H06 SING N N 45 D0E C05 H07 SING N N 46 D0E C06 H08 SING N N 47 D0E C06 H09 SING N N 48 D0E C07 H11 SING N N 49 D0E C07 H10 SING N N 50 D0E C08 H13 SING N N 51 D0E C08 H12 SING N N 52 D0E C09 H14 SING N N 53 D0E C11 H15 SING N N 54 D0E C12 H16 SING N N 55 D0E C14 H18 SING N N 56 D0E C14 H17 SING N N 57 D0E C18 H22 SING N N 58 D0E C18 H23 SING N N 59 D0E C19 H24 SING N N 60 D0E C19 H25 SING N N 61 # 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 D0E InChI InChI 1.03 "InChI=1S/C22H29N3O4/c1-27-20-7-6-17(16-21(20)29-18-4-2-3-5-18)19-8-10-25(23-19)11-9-22(26)24-12-14-28-15-13-24/h6-8,10,16,18H,2-5,9,11-15H2,1H3" D0E InChIKey InChI 1.03 LZJDBIMGCFIYOI-UHFFFAOYSA-N D0E SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4CCOCC4)n3" D0E SMILES CACTVS 3.385 "COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4CCOCC4)n3" D0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC2CCCC2)c3ccn(n3)CCC(=O)N4CCOCC4" D0E SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC2CCCC2)c3ccn(n3)CCC(=O)N4CCOCC4" # 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 D0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D0E "Create component" 2017-12-13 RCSB D0E "Initial release" 2018-05-16 RCSB #