data_BQE # _chem_comp.id BQE _chem_comp.name "(~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 F2 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-12 _chem_comp.pdbx_modified_date 2018-10-26 _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 492.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQE _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 6EPR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BQE N N1 N 0 1 N N N -32.444 42.645 12.533 2.688 -2.392 -0.629 N BQE 1 BQE CA C1 C 0 1 N N R -31.184 42.545 13.322 1.569 -3.064 0.046 CA BQE 2 BQE C C2 C 0 1 N N N -30.217 43.601 12.784 0.333 -2.209 -0.058 C BQE 3 BQE O O1 O 0 1 N N N -30.648 44.709 12.474 0.156 -1.513 -1.040 O BQE 4 BQE CB C3 C 0 1 N N N -31.441 42.688 14.813 1.312 -4.417 -0.621 CB BQE 5 BQE CAA C4 C 0 1 N N N -23.557 44.853 10.372 -4.750 -0.966 3.687 CAA BQE 6 BQE CAG C5 C 0 1 Y N N -26.003 49.233 8.944 -6.420 2.895 -1.289 CAG BQE 7 BQE CAH C6 C 0 1 Y N N -27.022 47.828 10.654 -5.008 2.214 0.400 CAH BQE 8 BQE CAI C7 C 0 1 Y N N -25.522 46.863 9.066 -5.156 0.882 -1.601 CAI BQE 9 BQE CAJ C8 C 0 1 N N N -33.586 41.676 14.513 3.651 -4.562 -1.227 CAJ BQE 10 BQE CAK C9 C 0 1 N N N -33.388 42.888 10.232 3.839 -0.262 -0.993 CAK BQE 11 BQE CAL C10 C 0 1 N N N -32.533 41.901 8.043 4.897 1.967 -1.392 CAL BQE 12 BQE CAM C11 C 0 1 N N N -31.944 44.231 8.628 4.843 1.004 0.913 CAM BQE 13 BQE CAN C12 C 0 1 N N N -33.384 41.615 12.997 3.908 -3.209 -0.560 CAN BQE 14 BQE CAO C13 C 0 1 N N N -32.187 42.470 11.078 2.917 -1.055 -0.065 CAO BQE 15 BQE CAP C14 C 0 1 N N N -32.353 42.208 6.545 5.135 3.359 -0.805 CAP BQE 16 BQE CAQ C15 C 0 1 N N N -31.771 44.576 7.133 5.081 2.396 1.500 CAQ BQE 17 BQE CAX C16 C 0 1 N N N -24.659 43.916 10.860 -4.781 -0.341 2.316 CAX BQE 18 BQE CAZ C17 C 0 1 Y N N -25.334 48.109 8.459 -6.078 1.806 -2.081 CAZ BQE 19 BQE CBA C18 C 0 1 Y N N -26.327 46.702 10.203 -4.609 1.092 -0.331 CBA BQE 20 BQE CBB C19 C 0 1 N N N -27.991 43.904 12.020 -1.657 -1.461 0.829 CBB BQE 21 BQE CBC C20 C 0 1 N N N -25.931 44.357 11.099 -3.695 -0.516 1.437 CBC BQE 22 BQE CBD C21 C 0 1 N N N -26.591 45.531 10.824 -3.626 0.144 0.229 CBD BQE 23 BQE CBE C22 C 0 1 N N N -33.019 43.161 8.752 4.078 1.131 -0.406 CBE BQE 24 BQE CBH C23 C 0 1 N N N -31.324 43.331 6.349 5.900 3.232 0.514 CBH BQE 25 BQE FAE F1 F 0 1 N N N -31.184 43.636 5.011 6.118 4.505 1.051 FAE BQE 26 BQE FAF F2 F 0 1 N N N -30.101 42.943 6.821 7.130 2.607 0.282 FAF BQE 27 BQE NAB N2 N 0 1 N N N -24.523 48.225 7.410 -6.654 1.640 -3.343 NAB BQE 28 BQE NAS N3 N 0 1 Y N N -26.852 49.090 10.048 -5.885 3.063 -0.095 NAS BQE 29 BQE NAT N4 N 0 1 N N N -26.743 43.474 11.753 -2.657 -1.358 1.735 NAT BQE 30 BQE NAU N5 N 0 1 N N N -32.304 41.571 15.229 2.532 -5.234 -0.552 NAU BQE 31 BQE NAV N6 N 0 1 N N N -28.942 43.157 12.616 -0.565 -2.216 0.921 NAV BQE 32 BQE OAC O2 O 0 1 N N N -24.345 42.747 11.112 -5.743 0.315 1.969 OAC BQE 33 BQE SAW S1 S 0 1 N N N -28.137 45.398 11.423 -2.105 -0.389 -0.510 SAW BQE 34 BQE H2 H2 H 0 1 N N N -30.739 41.555 13.145 1.817 -3.217 1.096 H2 BQE 35 BQE H3 H3 H 0 1 N N N -30.489 42.650 15.362 0.502 -4.930 -0.103 H3 BQE 36 BQE H4 H4 H 0 1 N N N -31.944 43.645 15.016 1.037 -4.262 -1.664 H4 BQE 37 BQE H5 H5 H 0 1 N N N -22.605 44.305 10.320 -3.777 -1.429 3.853 H5 BQE 38 BQE H6 H6 H 0 1 N N N -23.815 45.234 9.373 -4.921 -0.198 4.440 H6 BQE 39 BQE H7 H7 H 0 1 N N N -23.457 45.696 11.071 -5.530 -1.724 3.758 H7 BQE 40 BQE H8 H8 H 0 1 N N N -25.868 50.197 8.476 -7.133 3.619 -1.658 H8 BQE 41 BQE H9 H9 H 0 1 N N N -27.704 47.729 11.485 -4.593 2.388 1.382 H9 BQE 42 BQE H10 H10 H 0 1 N N N -25.032 45.997 8.646 -4.871 0.025 -2.193 H10 BQE 43 BQE H11 H11 H 0 1 N N N -34.064 42.632 14.772 3.403 -4.409 -2.277 H11 BQE 44 BQE H12 H12 H 0 1 N N N -34.237 40.845 14.821 4.545 -5.181 -1.152 H12 BQE 45 BQE H13 H13 H 0 1 N N N -34.137 42.083 10.264 4.792 -0.783 -1.091 H13 BQE 46 BQE H14 H14 H 0 1 N N N -33.817 43.805 10.661 3.374 -0.168 -1.974 H14 BQE 47 BQE H15 H15 H 0 1 N N N -33.274 41.098 8.169 4.352 2.057 -2.332 H15 BQE 48 BQE H16 H16 H 0 1 N N N -31.572 41.583 8.473 5.855 1.479 -1.573 H16 BQE 49 BQE H17 H17 H 0 1 N N N -30.994 43.853 9.034 5.801 0.517 0.732 H17 BQE 50 BQE H18 H18 H 0 1 N N N -32.249 45.130 9.184 4.260 0.408 1.615 H18 BQE 51 BQE H19 H19 H 0 1 N N N -34.354 41.768 12.501 4.719 -2.697 -1.078 H19 BQE 52 BQE H20 H20 H 0 1 N N N -32.988 40.624 12.730 4.183 -3.365 0.483 H20 BQE 53 BQE H21 H21 H 0 1 N N N -31.321 43.085 10.794 1.965 -0.534 0.033 H21 BQE 54 BQE H22 H22 H 0 1 N N N -31.965 41.411 10.881 3.383 -1.150 0.916 H22 BQE 55 BQE H23 H23 H 0 1 N N N -32.003 41.302 6.029 5.719 3.954 -1.507 H23 BQE 56 BQE H24 H24 H 0 1 N N N -33.318 42.522 6.121 4.177 3.846 -0.624 H24 BQE 57 BQE H25 H25 H 0 1 N N N -32.729 44.935 6.730 4.123 2.884 1.681 H25 BQE 58 BQE H26 H26 H 0 1 N N N -31.011 45.364 7.028 5.626 2.306 2.440 H26 BQE 59 BQE H27 H27 H 0 1 N N N -33.923 43.519 8.238 3.120 1.618 -0.225 H27 BQE 60 BQE H28 H28 H 0 1 N N N -24.127 47.333 7.194 -7.297 2.288 -3.672 H28 BQE 61 BQE H29 H29 H 0 1 N N N -25.042 48.559 6.623 -6.411 0.878 -3.891 H29 BQE 62 BQE H30 H30 H 0 1 N N N -31.863 40.702 15.004 2.766 -5.454 0.405 H30 BQE 63 BQE H1 H1 H 0 1 N N N -26.429 42.562 12.018 -2.639 -1.861 2.564 H1 BQE 64 # 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 BQE N CA SING N N 1 BQE N CAN SING N N 2 BQE N CAO SING N N 3 BQE CA C SING N N 4 BQE CA CB SING N N 5 BQE C O DOUB N N 6 BQE C NAV SING N N 7 BQE CB NAU SING N N 8 BQE CAA CAX SING N N 9 BQE CAG CAZ DOUB Y N 10 BQE CAG NAS SING Y N 11 BQE CAH CBA SING Y N 12 BQE CAH NAS DOUB Y N 13 BQE CAI CAZ SING Y N 14 BQE CAI CBA DOUB Y N 15 BQE CAJ CAN SING N N 16 BQE CAJ NAU SING N N 17 BQE CAK CAO SING N N 18 BQE CAK CBE SING N N 19 BQE CAL CAP SING N N 20 BQE CAL CBE SING N N 21 BQE CAM CAQ SING N N 22 BQE CAM CBE SING N N 23 BQE CAP CBH SING N N 24 BQE CAQ CBH SING N N 25 BQE CAX CBC SING N N 26 BQE CAX OAC DOUB N N 27 BQE CAZ NAB SING N N 28 BQE CBA CBD SING N N 29 BQE CBB NAT SING N N 30 BQE CBB NAV DOUB N N 31 BQE CBB SAW SING N N 32 BQE CBC CBD DOUB N N 33 BQE CBC NAT SING N N 34 BQE CBD SAW SING N N 35 BQE CBH FAE SING N N 36 BQE CBH FAF SING N N 37 BQE CA H2 SING N N 38 BQE CB H3 SING N N 39 BQE CB H4 SING N N 40 BQE CAA H5 SING N N 41 BQE CAA H6 SING N N 42 BQE CAA H7 SING N N 43 BQE CAG H8 SING N N 44 BQE CAH H9 SING N N 45 BQE CAI H10 SING N N 46 BQE CAJ H11 SING N N 47 BQE CAJ H12 SING N N 48 BQE CAK H13 SING N N 49 BQE CAK H14 SING N N 50 BQE CAL H15 SING N N 51 BQE CAL H16 SING N N 52 BQE CAM H17 SING N N 53 BQE CAM H18 SING N N 54 BQE CAN H19 SING N N 55 BQE CAN H20 SING N N 56 BQE CAO H21 SING N N 57 BQE CAO H22 SING N N 58 BQE CAP H23 SING N N 59 BQE CAP H24 SING N N 60 BQE CAQ H25 SING N N 61 BQE CAQ H26 SING N N 62 BQE CBE H27 SING N N 63 BQE NAB H28 SING N N 64 BQE NAB H29 SING N N 65 BQE NAU H30 SING N N 66 BQE NAT H1 SING N N 67 # 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 BQE InChI InChI 1.03 "InChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1" BQE InChIKey InChI 1.03 OVBCFTIQGNIZAI-GOSISDBHSA-N BQE SMILES_CANONICAL CACTVS 3.385 "CC(=O)C1=C(SC(N1)=NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4" BQE SMILES CACTVS 3.385 "CC(=O)C1=C(SC(N1)=NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4" BQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)C1=C(S/C(=N\C(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F)/N1)c4cc(cnc4)N" BQE SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)C1=C(SC(=NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F)N1)c4cc(cnc4)N" # 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 BQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQE "Create component" 2017-10-12 EBI BQE "Initial release" 2018-10-31 RCSB #