data_KE7 # _chem_comp.id KE7 _chem_comp.name "4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 Cl F3 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-28 _chem_comp.pdbx_modified_date 2019-05-10 _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 555.977 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KE7 _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 6N6O _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 KE7 C1 C1 C 0 1 Y N N -18.873 40.624 141.784 -0.465 -0.742 -0.255 C1 KE7 1 KE7 C2 C2 C 0 1 Y N N -16.775 41.120 140.916 -2.676 -1.199 0.234 C2 KE7 2 KE7 C3 C3 C 0 1 N N N -14.938 40.402 142.148 -4.247 0.568 0.031 C3 KE7 3 KE7 C4 C4 C 0 1 Y N N -17.381 41.637 139.781 -2.325 -2.539 0.449 C4 KE7 4 KE7 C5 C5 C 0 1 Y N N -18.757 41.629 139.688 -0.983 -2.924 0.278 C5 KE7 5 KE7 C6 C6 C 0 1 Y N N -17.986 42.514 137.860 -2.152 -4.745 0.879 C6 KE7 6 KE7 N1 N1 N 0 1 Y N N -17.539 40.632 141.896 -1.723 -0.344 -0.113 N1 KE7 7 KE7 N2 N2 N 0 1 Y N N -19.090 42.156 138.517 -0.909 -4.264 0.545 N2 KE7 8 KE7 N3 N3 N 0 1 Y N N -19.480 41.124 140.690 -0.092 -1.996 -0.068 N3 KE7 9 KE7 O1 O1 O 0 1 N N N -15.426 41.128 141.028 -3.958 -0.788 0.377 O1 KE7 10 KE7 C7 C7 C 0 1 Y N N -16.934 42.211 138.606 -3.053 -3.750 0.830 C7 KE7 11 KE7 C8 C8 C 0 1 N N N -13.679 41.148 142.558 -5.371 1.095 0.924 C8 KE7 12 KE7 C9 C9 C 0 1 N N N -12.861 40.380 143.597 -5.680 2.547 0.553 C9 KE7 13 KE7 C10 C10 C 0 1 N N N -12.498 38.978 143.122 -6.118 2.617 -0.911 C10 KE7 14 KE7 C11 C11 C 0 1 N N N -13.766 38.248 142.679 -4.993 2.091 -1.805 C11 KE7 15 KE7 C12 C12 C 0 1 N N N -14.538 39.034 141.625 -4.684 0.639 -1.434 C12 KE7 16 KE7 C13 C13 C 0 1 N N N -11.827 38.212 144.266 -6.426 4.069 -1.282 C13 KE7 17 KE7 C14 C14 C 0 1 Y N N -19.126 39.514 143.845 1.839 -0.171 -0.663 C14 KE7 18 KE7 C15 C15 C 0 1 Y N N -18.056 38.636 143.764 2.210 -1.395 -1.207 C15 KE7 19 KE7 O2 O2 O 0 1 N N N -11.627 39.070 141.998 -7.288 1.819 -1.097 O2 KE7 20 KE7 CL1 CL1 CL 0 0 N N N -15.281 42.503 138.157 -4.750 -3.874 1.171 CL1 KE7 21 KE7 N4 N4 N 0 1 N N N -19.623 40.130 142.769 0.493 0.191 -0.619 N4 KE7 22 KE7 C16 C16 C 0 1 Y N N -17.598 38.014 144.921 3.538 -1.760 -1.247 C16 KE7 23 KE7 C17 C17 C 0 1 Y N N -18.192 38.271 146.157 4.515 -0.900 -0.740 C17 KE7 24 KE7 C20 C18 C 0 1 N N N -17.688 37.578 147.439 5.937 -1.290 -0.782 C20 KE7 25 KE7 O3 O3 O 0 1 N N N -18.502 37.082 148.211 6.788 -0.459 -1.031 O3 KE7 26 KE7 N5 N5 N 0 1 N N N -16.367 37.515 147.635 6.293 -2.568 -0.543 N5 KE7 27 KE7 C22 C19 C 0 1 N N N -15.442 38.117 146.668 5.264 -3.603 -0.415 C22 KE7 28 KE7 C21 C20 C 0 1 N N N -15.861 36.833 148.828 7.708 -2.922 -0.412 C21 KE7 29 KE7 C18 C21 C 0 1 Y N N -19.267 39.148 146.231 4.142 0.332 -0.192 C18 KE7 30 KE7 C19 C22 C 0 1 Y N N -19.730 39.763 145.075 2.810 0.693 -0.155 C19 KE7 31 KE7 O4 O4 O 0 1 N N N -20.764 40.646 145.071 2.445 1.890 0.377 O4 KE7 32 KE7 C23 C23 C 0 1 N N R -21.590 40.769 146.222 3.497 2.776 0.764 C23 KE7 33 KE7 C24 C24 C 0 1 N N N -22.996 41.030 145.665 3.967 2.424 2.177 C24 KE7 34 KE7 C25 C25 C 0 1 N N N -21.136 42.017 146.968 2.984 4.217 0.742 C25 KE7 35 KE7 F2 F1 F 0 1 N N N -21.184 43.075 146.148 2.554 4.540 -0.550 F2 KE7 36 KE7 F3 F2 F 0 1 N N N -19.896 41.829 147.424 1.914 4.345 1.635 F3 KE7 37 KE7 F1 F3 F 0 1 N N N -21.961 42.217 147.982 4.014 5.085 1.121 F1 KE7 38 KE7 H1 H1 H 0 1 N N N -15.661 40.331 142.974 -3.354 1.178 0.173 H1 KE7 39 KE7 H2 H2 H 0 1 N N N -17.955 42.974 136.883 -2.372 -5.771 1.135 H2 KE7 40 KE7 H3 H3 H 0 1 N N N -20.025 42.268 138.179 -0.098 -4.794 0.509 H3 KE7 41 KE7 H4 H4 H 0 1 N N N -13.056 41.308 141.665 -6.264 0.486 0.782 H4 KE7 42 KE7 H5 H5 H 0 1 N N N -13.967 42.121 142.983 -5.060 1.045 1.968 H5 KE7 43 KE7 H6 H6 H 0 1 N N N -11.934 40.936 143.800 -6.481 2.922 1.190 H6 KE7 44 KE7 H7 H7 H 0 1 N N N -13.450 40.299 144.522 -4.787 3.156 0.696 H7 KE7 45 KE7 H8 H8 H 0 1 N N N -14.414 38.098 143.555 -5.305 2.141 -2.848 H8 KE7 46 KE7 H9 H9 H 0 1 N N N -13.485 37.271 142.259 -4.100 2.700 -1.663 H9 KE7 47 KE7 H10 H10 H 0 1 N N N -15.445 38.474 141.352 -3.883 0.263 -2.071 H10 KE7 48 KE7 H11 H11 H 0 1 N N N -13.904 39.161 140.735 -5.577 0.030 -1.576 H11 KE7 49 KE7 H12 H12 H 0 1 N N N -12.516 38.153 145.122 -5.561 4.693 -1.059 H12 KE7 50 KE7 H13 H13 H 0 1 N N N -11.574 37.196 143.928 -6.655 4.131 -2.346 H13 KE7 51 KE7 H14 H14 H 0 1 N N N -10.909 38.737 144.570 -7.283 4.417 -0.705 H14 KE7 52 KE7 H15 H15 H 0 1 N N N -17.583 38.437 142.813 1.456 -2.062 -1.600 H15 KE7 53 KE7 H16 H16 H 0 1 N N N -10.830 39.521 142.250 -7.622 1.816 -2.005 H16 KE7 54 KE7 H17 H17 H 0 1 N N N -20.616 40.226 142.698 0.227 1.097 -0.844 H17 KE7 55 KE7 H18 H18 H 0 1 N N N -16.771 37.322 144.862 3.824 -2.712 -1.670 H18 KE7 56 KE7 H19 H19 H 0 1 N N N -14.406 37.961 147.004 5.029 -4.005 -1.401 H19 KE7 57 KE7 H20 H20 H 0 1 N N N -15.583 37.646 145.684 5.631 -4.404 0.226 H20 KE7 58 KE7 H21 H21 H 0 1 N N N -15.643 39.196 146.591 4.365 -3.170 0.024 H21 KE7 59 KE7 H22 H22 H 0 1 N N N -16.707 36.454 149.421 8.319 -2.028 -0.536 H22 KE7 60 KE7 H23 H23 H 0 1 N N N -15.219 35.992 148.525 7.886 -3.350 0.575 H23 KE7 61 KE7 H24 H24 H 0 1 N N N -15.276 37.540 149.434 7.972 -3.652 -1.177 H24 KE7 62 KE7 H25 H25 H 0 1 N N N -19.739 39.350 147.181 4.895 0.999 0.201 H25 KE7 63 KE7 H26 H26 H 0 1 N N N -21.571 39.879 146.869 4.330 2.677 0.068 H26 KE7 64 KE7 H27 H27 H 0 1 N N N -23.706 41.139 146.498 3.134 2.523 2.872 H27 KE7 65 KE7 H28 H28 H 0 1 N N N -22.988 41.953 145.067 4.333 1.397 2.192 H28 KE7 66 KE7 H29 H29 H 0 1 N N N -23.302 40.185 145.031 4.769 3.099 2.472 H29 KE7 67 # # 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 KE7 C6 N2 SING Y N 1 KE7 C6 C7 DOUB Y N 2 KE7 CL1 C7 SING N N 3 KE7 N2 C5 SING Y N 4 KE7 C7 C4 SING Y N 5 KE7 C5 C4 DOUB Y N 6 KE7 C5 N3 SING Y N 7 KE7 C4 C2 SING Y N 8 KE7 N3 C1 DOUB Y N 9 KE7 C2 O1 SING N N 10 KE7 C2 N1 DOUB Y N 11 KE7 O1 C3 SING N N 12 KE7 C12 C3 SING N N 13 KE7 C12 C11 SING N N 14 KE7 C1 N1 SING Y N 15 KE7 C1 N4 SING N N 16 KE7 O2 C10 SING N N 17 KE7 C3 C8 SING N N 18 KE7 C8 C9 SING N N 19 KE7 C11 C10 SING N N 20 KE7 N4 C14 SING N N 21 KE7 C10 C9 SING N N 22 KE7 C10 C13 SING N N 23 KE7 C15 C14 DOUB Y N 24 KE7 C15 C16 SING Y N 25 KE7 C14 C19 SING Y N 26 KE7 C16 C17 DOUB Y N 27 KE7 O4 C19 SING N N 28 KE7 O4 C23 SING N N 29 KE7 C19 C18 DOUB Y N 30 KE7 C24 C23 SING N N 31 KE7 F2 C25 SING N N 32 KE7 C17 C18 SING Y N 33 KE7 C17 C20 SING N N 34 KE7 C23 C25 SING N N 35 KE7 C22 N5 SING N N 36 KE7 C25 F3 SING N N 37 KE7 C25 F1 SING N N 38 KE7 C20 N5 SING N N 39 KE7 C20 O3 DOUB N N 40 KE7 N5 C21 SING N N 41 KE7 C3 H1 SING N N 42 KE7 C6 H2 SING N N 43 KE7 N2 H3 SING N N 44 KE7 C8 H4 SING N N 45 KE7 C8 H5 SING N N 46 KE7 C9 H6 SING N N 47 KE7 C9 H7 SING N N 48 KE7 C11 H8 SING N N 49 KE7 C11 H9 SING N N 50 KE7 C12 H10 SING N N 51 KE7 C12 H11 SING N N 52 KE7 C13 H12 SING N N 53 KE7 C13 H13 SING N N 54 KE7 C13 H14 SING N N 55 KE7 C15 H15 SING N N 56 KE7 O2 H16 SING N N 57 KE7 N4 H17 SING N N 58 KE7 C16 H18 SING N N 59 KE7 C22 H19 SING N N 60 KE7 C22 H20 SING N N 61 KE7 C22 H21 SING N N 62 KE7 C21 H22 SING N N 63 KE7 C21 H23 SING N N 64 KE7 C21 H24 SING N N 65 KE7 C18 H25 SING N N 66 KE7 C23 H26 SING N N 67 KE7 C24 H27 SING N N 68 KE7 C24 H28 SING N N 69 KE7 C24 H29 SING N N 70 # # 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 KE7 SMILES ACDLabs 12.01 "c2(nc(OC1CCC(C)(CC1)O)c3c(n2)ncc3Cl)Nc4c(cc(cc4)C(N(C)C)=O)OC(C(F)(F)F)C" KE7 InChI InChI 1.03 "InChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15-,24+/m1/s1" KE7 InChIKey InChI 1.03 IUWWRSQCDUQDEZ-CAQPCFEESA-N KE7 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[C@@H]4CC[C@](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F" KE7 SMILES CACTVS 3.385 "C[CH](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[CH]4CC[C](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F" KE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C" KE7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)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 KE7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide" KE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[5-chloranyl-4-(4-methyl-4-oxidanyl-cyclohexyl)oxy-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-~{N},~{N}-dimethyl-3-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KE7 "Create component" 2018-11-28 RCSB KE7 "Initial release" 2019-05-15 RCSB ##