data_KE8 # _chem_comp.id KE8 _chem_comp.name "6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-15 _chem_comp.pdbx_modified_date 2019-11-29 _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 453.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KE8 _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 6RQ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KE8 C1 C1 C 0 1 N N N 13.640 10.163 41.452 7.368 3.485 -0.459 C1 KE8 1 KE8 C5 C2 C 0 1 Y N N 10.298 8.991 40.662 7.660 -0.020 0.369 C5 KE8 2 KE8 C6 C3 C 0 1 Y N N 11.459 8.847 41.382 6.908 1.069 0.046 C6 KE8 3 KE8 C8 C4 C 0 1 Y N N 11.059 7.118 43.119 4.781 -0.057 0.089 C8 KE8 4 KE8 C10 C5 C 0 1 Y N N 10.728 5.318 44.471 4.735 -2.304 0.608 C10 KE8 5 KE8 C11 C6 C 0 1 Y N N 9.401 5.655 44.638 3.360 -2.303 0.470 C11 KE8 6 KE8 C12 C7 C 0 1 Y N N 8.966 6.794 43.975 2.725 -1.103 0.126 C12 KE8 7 KE8 C14 C8 C 0 1 Y N N 7.592 7.272 44.080 1.258 -1.049 -0.033 C14 KE8 8 KE8 C15 C9 C 0 1 Y N N 6.545 6.811 44.819 0.561 0.047 -0.359 C15 KE8 9 KE8 C16 C10 C 0 1 Y N N 5.348 7.570 44.653 -0.828 -0.159 -0.450 C16 KE8 10 KE8 C21 C11 C 0 1 N N N 2.152 9.916 46.381 -5.143 0.722 0.399 C21 KE8 11 KE8 C23 C12 C 0 1 N N N -0.109 10.812 46.240 -7.084 1.821 1.342 C23 KE8 12 KE8 C24 C13 C 0 1 N N N -1.378 11.101 47.012 -8.507 2.295 1.031 C24 KE8 13 KE8 C26 C14 C 0 1 N N N -0.208 11.053 49.031 -8.789 0.491 -0.519 C26 KE8 14 KE8 C27 C15 C 0 1 N N N 1.100 10.849 48.325 -7.369 -0.001 -0.224 C27 KE8 15 KE8 C28 C16 C 0 1 N N N 4.228 9.403 43.630 -2.702 -1.522 -0.321 C28 KE8 16 KE8 C31 C17 C 0 1 Y N N 5.519 8.619 43.787 -1.193 -1.452 -0.186 C31 KE8 17 KE8 N2 N1 N 0 1 Y N N 12.289 9.850 40.998 7.751 2.115 -0.109 N2 KE8 18 KE8 N3 N2 N 0 1 Y N N 11.707 10.658 40.068 9.054 1.658 0.126 N3 KE8 19 KE8 C4 C18 C 0 1 Y N N 10.508 10.123 39.881 8.998 0.383 0.416 C4 KE8 20 KE8 N7 N3 N 0 1 N N N 11.885 7.898 42.322 5.523 1.098 -0.100 N7 KE8 21 KE8 N9 N4 N 0 1 Y N N 11.587 6.031 43.721 5.407 -1.180 0.413 N9 KE8 22 KE8 N13 N5 N 0 1 Y N N 9.784 7.534 43.213 3.467 -0.010 -0.054 N13 KE8 23 KE8 C17 C19 C 0 1 N N N 3.971 7.589 45.157 -2.055 0.617 -0.754 C17 KE8 24 KE8 O18 O1 O 0 1 N N N 3.423 6.803 45.928 -2.076 1.801 -1.033 O18 KE8 25 KE8 N19 N6 N 0 1 N N N 3.376 8.686 44.601 -3.138 -0.170 -0.680 N19 KE8 26 KE8 C20 C20 C 0 1 N N N 2.073 9.181 45.045 -4.521 0.250 -0.917 C20 KE8 27 KE8 N22 N7 N 0 1 N N N 0.874 10.093 47.082 -6.530 1.143 0.161 N22 KE8 28 KE8 O25 O2 O 0 1 N N N -1.119 11.803 48.223 -9.299 1.175 0.628 O25 KE8 29 KE8 C29 C21 C 0 1 N N N 3.721 9.178 42.207 -3.331 -1.945 1.008 C29 KE8 30 KE8 C30 C22 C 0 1 N N N 4.386 10.891 43.940 -3.086 -2.510 -1.424 C30 KE8 31 KE8 S32 S1 S 0 1 Y N N 7.127 8.676 43.171 0.173 -2.413 0.169 S32 KE8 32 KE8 H33 H1 H 0 1 N N N 14.001 11.065 40.936 7.174 4.052 0.451 H33 KE8 33 KE8 H34 H2 H 0 1 N N N 13.630 10.341 42.537 8.178 3.958 -1.015 H34 KE8 34 KE8 H35 H3 H 0 1 N N N 14.308 9.319 41.225 6.469 3.465 -1.074 H35 KE8 35 KE8 H37 H4 H 0 1 N N N 9.418 8.365 40.695 7.289 -1.016 0.559 H37 KE8 36 KE8 H39 H5 H 0 1 N N N 11.097 4.434 44.969 5.256 -3.212 0.872 H39 KE8 37 KE8 H40 H6 H 0 1 N N N 8.737 5.065 45.251 2.788 -3.207 0.623 H40 KE8 38 KE8 H41 H7 H 0 1 N N N 6.614 5.952 45.470 1.025 1.006 -0.535 H41 KE8 39 KE8 H44 H8 H 0 1 N N N 2.825 9.348 47.041 -5.130 -0.095 1.121 H44 KE8 40 KE8 H45 H9 H 0 1 N N N 2.577 10.913 46.194 -4.570 1.562 0.791 H45 KE8 41 KE8 H47 H10 H 0 1 N N N -0.354 10.192 45.365 -6.462 2.680 1.594 H47 KE8 42 KE8 H46 H11 H 0 1 N N N 0.332 11.762 45.905 -7.107 1.128 2.183 H46 KE8 43 KE8 H48 H12 H 0 1 N N N -2.044 11.711 46.384 -8.942 2.747 1.922 H48 KE8 44 KE8 H49 H13 H 0 1 N N N -1.872 10.148 47.253 -8.478 3.029 0.226 H49 KE8 45 KE8 H50 H14 H 0 1 N N N -0.028 11.598 49.970 -8.768 1.173 -1.370 H50 KE8 46 KE8 H51 H15 H 0 1 N N N -0.652 10.072 49.256 -9.428 -0.361 -0.751 H51 KE8 47 KE8 H53 H16 H 0 1 N N N 1.785 10.287 48.977 -7.397 -0.724 0.591 H53 KE8 48 KE8 H52 H17 H 0 1 N N N 1.543 11.827 48.084 -6.955 -0.473 -1.115 H52 KE8 49 KE8 H36 H18 H 0 1 N N N 9.774 10.523 39.197 9.841 -0.250 0.647 H36 KE8 50 KE8 H38 H19 H 0 1 N N N 12.871 7.772 42.427 5.077 1.928 -0.334 H38 KE8 51 KE8 H42 H20 H 0 1 N N N 1.680 9.872 44.285 -5.094 -0.591 -1.309 H42 KE8 52 KE8 H43 H21 H 0 1 N N N 1.389 8.326 45.152 -4.534 1.066 -1.638 H43 KE8 53 KE8 H56 H23 H 0 1 N N N 2.783 9.734 42.059 -3.054 -1.232 1.785 H56 KE8 54 KE8 H54 H24 H 0 1 N N N 4.475 9.533 41.489 -4.416 -1.967 0.906 H54 KE8 55 KE8 H55 H25 H 0 1 N N N 3.540 8.105 42.048 -2.971 -2.938 1.281 H55 KE8 56 KE8 H58 H26 H 0 1 N N N 4.752 11.015 44.970 -2.726 -3.505 -1.163 H58 KE8 57 KE8 H59 H27 H 0 1 N N N 5.107 11.337 43.239 -4.171 -2.533 -1.529 H59 KE8 58 KE8 H57 H28 H 0 1 N N N 3.413 11.393 43.834 -2.636 -2.197 -2.366 H57 KE8 59 # # 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 KE8 C4 N3 DOUB Y N 1 KE8 C4 C5 SING Y N 2 KE8 N3 N2 SING Y N 3 KE8 C5 C6 DOUB Y N 4 KE8 N2 C6 SING Y N 5 KE8 N2 C1 SING N N 6 KE8 C6 N7 SING N N 7 KE8 C29 C28 SING N N 8 KE8 N7 C8 SING N N 9 KE8 C8 N13 DOUB Y N 10 KE8 C8 N9 SING Y N 11 KE8 S32 C31 SING Y N 12 KE8 S32 C14 SING Y N 13 KE8 N13 C12 SING Y N 14 KE8 C28 C31 SING N N 15 KE8 C28 C30 SING N N 16 KE8 C28 N19 SING N N 17 KE8 N9 C10 DOUB Y N 18 KE8 C31 C16 DOUB Y N 19 KE8 C12 C14 SING N N 20 KE8 C12 C11 DOUB Y N 21 KE8 C14 C15 DOUB Y N 22 KE8 C10 C11 SING Y N 23 KE8 N19 C20 SING N N 24 KE8 N19 C17 SING N N 25 KE8 C16 C15 SING Y N 26 KE8 C16 C17 SING N N 27 KE8 C20 C21 SING N N 28 KE8 C17 O18 DOUB N N 29 KE8 C23 C24 SING N N 30 KE8 C23 N22 SING N N 31 KE8 C21 N22 SING N N 32 KE8 C24 O25 SING N N 33 KE8 N22 C27 SING N N 34 KE8 O25 C26 SING N N 35 KE8 C27 C26 SING N N 36 KE8 C1 H33 SING N N 37 KE8 C1 H34 SING N N 38 KE8 C1 H35 SING N N 39 KE8 C5 H37 SING N N 40 KE8 C10 H39 SING N N 41 KE8 C11 H40 SING N N 42 KE8 C15 H41 SING N N 43 KE8 C21 H44 SING N N 44 KE8 C21 H45 SING N N 45 KE8 C23 H47 SING N N 46 KE8 C23 H46 SING N N 47 KE8 C24 H48 SING N N 48 KE8 C24 H49 SING N N 49 KE8 C26 H50 SING N N 50 KE8 C26 H51 SING N N 51 KE8 C27 H53 SING N N 52 KE8 C27 H52 SING N N 53 KE8 C4 H36 SING N N 54 KE8 N7 H38 SING N N 55 KE8 C20 H42 SING N N 56 KE8 C20 H43 SING N N 57 KE8 C29 H56 SING N N 58 KE8 C29 H54 SING N N 59 KE8 C29 H55 SING N N 60 KE8 C30 H58 SING N N 61 KE8 C30 H59 SING N N 62 KE8 C30 H57 SING N N 63 # # 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 KE8 InChI InChI 1.03 "InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)" KE8 InChIKey InChI 1.03 JNPRPMBJODOFEC-UHFFFAOYSA-N KE8 SMILES_CANONICAL CACTVS 3.385 "Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5CCOCC5)C4(C)C" KE8 SMILES CACTVS 3.385 "Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5CCOCC5)C4(C)C" KE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(c2c(cc(s2)c3ccnc(n3)Nc4ccnn4C)C(=O)N1CCN5CCOCC5)C" KE8 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(c2c(cc(s2)c3ccnc(n3)Nc4ccnn4C)C(=O)N1CCN5CCOCC5)C" # _pdbx_chem_comp_identifier.comp_id KE8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-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 KE8 "Create component" 2019-05-15 PDBE KE8 "Initial release" 2019-12-04 RCSB ##