data_G7Q # _chem_comp.id G7Q _chem_comp.name "(2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 F2 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-01 _chem_comp.pdbx_modified_date 2019-02-15 _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 400.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7Q _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 6HIE _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 G7Q N N1 N 0 1 N N N -32.594 43.128 12.510 -0.802 2.415 -0.108 N G7Q 1 G7Q CA C1 C 0 1 N N R -31.275 42.684 13.040 0.562 2.533 0.427 CA G7Q 2 G7Q C C2 C 0 1 N N N -30.143 43.686 12.762 1.412 1.413 -0.115 C G7Q 3 G7Q O O1 O 0 1 N N N -30.283 44.853 13.097 1.154 0.923 -1.194 O G7Q 4 G7Q CB C3 C 0 1 N N N -31.377 42.481 14.540 1.158 3.877 0.004 CB G7Q 5 G7Q CAA C4 C 0 1 N N N -23.814 45.005 9.901 6.622 -1.865 1.926 CAA G7Q 6 G7Q CAF C5 C 0 1 Y N N -26.381 45.557 10.827 4.340 -1.895 -1.161 CAF G7Q 7 G7Q CAG C6 C 0 1 N N N -33.706 41.972 14.327 -1.059 4.848 -0.033 CAG G7Q 8 G7Q CAH C7 C 0 1 N N N -32.741 42.343 10.133 -2.553 0.820 -0.729 CAH G7Q 9 G7Q CAI C8 C 0 1 N N N -32.495 41.654 7.744 -4.246 -0.886 -1.415 CAI G7Q 10 G7Q CAJ C9 C 0 1 N N N -32.135 44.036 8.376 -3.767 -0.504 1.007 CAJ G7Q 11 G7Q CAK C10 C 0 1 N N N -33.624 42.126 12.818 -1.655 3.504 0.389 CAK G7Q 12 G7Q CAL C11 C 0 1 N N N -32.628 43.531 11.084 -1.382 1.104 0.213 CAL G7Q 13 G7Q CAM C12 C 0 1 N N N -32.622 42.060 6.282 -4.849 -2.251 -1.081 CAM G7Q 14 G7Q CAN C13 C 0 1 N N N -32.274 44.425 6.900 -4.371 -1.870 1.341 CAN G7Q 15 G7Q CAT C14 C 0 1 N N N -24.637 43.985 10.694 6.065 -2.265 0.584 CAT G7Q 16 G7Q CAV C15 C 0 1 Y N N -25.899 44.316 10.987 4.890 -1.578 0.046 CAV G7Q 17 G7Q CAW C16 C 0 1 Y N N -28.000 43.897 11.726 3.244 -0.075 0.099 CAW G7Q 18 G7Q CAX C17 C 0 1 N N N -32.952 42.792 8.669 -3.157 -0.546 -0.395 CAX G7Q 19 G7Q CBA C18 C 0 1 N N N -31.762 43.289 6.021 -5.459 -2.210 0.321 CBA G7Q 20 G7Q FAD F1 F 0 1 N N N -31.808 43.609 4.694 -6.011 -3.458 0.627 FAD G7Q 21 G7Q FAE F2 F 0 1 N N N -30.462 43.074 6.337 -6.461 -1.234 0.366 FAE G7Q 22 G7Q NAP N2 N 0 1 Y N N -26.775 43.399 11.462 4.269 -0.588 0.699 NAP G7Q 23 G7Q NAQ N3 N 0 1 N N N -32.427 41.509 14.877 0.305 4.966 0.501 NAQ G7Q 24 G7Q NAR N4 N 0 1 N N N -29.046 43.156 12.152 2.460 0.956 0.599 NAR G7Q 25 G7Q OAB O2 O 0 1 N N N -24.171 42.885 11.002 6.590 -3.156 -0.050 OAB G7Q 26 G7Q SAS S1 S 0 1 Y N N -28.008 45.510 11.317 2.992 -0.882 -1.444 SAS G7Q 27 G7Q H2 H2 H 0 1 N N N -31.009 41.724 12.574 0.532 2.474 1.515 H2 G7Q 28 G7Q H3 H3 H 0 1 N N N -30.412 42.112 14.918 2.159 3.979 0.424 H3 G7Q 29 G7Q H4 H4 H 0 1 N N N -31.614 43.444 15.017 1.212 3.925 -1.084 H4 G7Q 30 G7Q H5 H5 H 0 1 N N N -22.819 44.587 9.687 6.024 -1.054 2.342 H5 G7Q 31 G7Q H6 H6 H 0 1 N N N -24.327 45.234 8.955 6.594 -2.720 2.601 H6 G7Q 32 G7Q H7 H7 H 0 1 N N N -23.706 45.927 10.491 7.653 -1.531 1.806 H7 G7Q 33 G7Q H8 H8 H 0 1 N N N -25.842 46.417 10.459 4.701 -2.659 -1.833 H8 G7Q 34 G7Q H9 H9 H 0 1 N N N -33.960 42.944 14.775 -1.030 4.907 -1.121 H9 G7Q 35 G7Q H10 H10 H 0 1 N N N -34.489 41.240 14.572 -1.674 5.659 0.358 H10 G7Q 36 G7Q H11 H11 H 0 1 N N N -33.595 41.722 10.441 -3.312 1.592 -0.609 H11 G7Q 37 G7Q H12 H12 H 0 1 N N N -31.816 41.751 10.193 -2.198 0.817 -1.760 H12 G7Q 38 G7Q H13 H13 H 0 1 N N N -33.120 40.767 7.927 -3.811 -0.915 -2.414 H13 G7Q 39 G7Q H14 H14 H 0 1 N N N -31.444 41.413 7.961 -5.026 -0.125 -1.381 H14 G7Q 40 G7Q H15 H15 H 0 1 N N N -31.077 43.837 8.601 -4.547 0.256 1.042 H15 G7Q 41 G7Q H16 H16 H 0 1 N N N -32.495 44.863 9.005 -2.991 -0.262 1.734 H16 G7Q 42 G7Q H17 H17 H 0 1 N N N -34.596 42.459 12.425 -2.656 3.402 -0.030 H17 G7Q 43 G7Q H18 H18 H 0 1 N N N -33.354 41.163 12.360 -1.710 3.456 1.477 H18 G7Q 44 G7Q H19 H19 H 0 1 N N N -31.703 44.079 10.852 -0.623 0.331 0.092 H19 G7Q 45 G7Q H20 H20 H 0 1 N N N -33.494 44.190 10.926 -1.737 1.106 1.244 H20 G7Q 46 G7Q H21 H21 H 0 1 N N N -33.673 42.293 6.056 -5.625 -2.493 -1.808 H21 G7Q 47 G7Q H22 H22 H 0 1 N N N -32.284 41.233 5.641 -4.069 -3.012 -1.115 H22 G7Q 48 G7Q H23 H23 H 0 1 N N N -31.685 45.333 6.704 -3.591 -2.631 1.307 H23 G7Q 49 G7Q H24 H24 H 0 1 N N N -33.332 44.617 6.670 -4.805 -1.840 2.341 H24 G7Q 50 G7Q H25 H25 H 0 1 N N N -34.019 42.998 8.500 -2.377 -1.306 -0.430 H25 G7Q 51 G7Q H26 H26 H 0 1 N N N -32.500 41.427 15.871 0.703 5.867 0.280 H26 G7Q 52 G7Q H28 H28 H 0 1 N N N -29.014 42.166 12.012 2.667 1.348 1.462 H28 G7Q 53 # 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 G7Q FAD CBA SING N N 1 G7Q CBA CAM SING N N 2 G7Q CBA FAE SING N N 3 G7Q CBA CAN SING N N 4 G7Q CAM CAI SING N N 5 G7Q CAN CAJ SING N N 6 G7Q CAI CAX SING N N 7 G7Q CAJ CAX SING N N 8 G7Q CAX CAH SING N N 9 G7Q CAA CAT SING N N 10 G7Q CAH CAL SING N N 11 G7Q CAT CAV SING N N 12 G7Q CAT OAB DOUB N N 13 G7Q CAF CAV DOUB Y N 14 G7Q CAF SAS SING Y N 15 G7Q CAV NAP SING Y N 16 G7Q CAL N SING N N 17 G7Q SAS CAW SING Y N 18 G7Q NAP CAW DOUB Y N 19 G7Q CAW NAR SING N N 20 G7Q NAR C SING N N 21 G7Q N CAK SING N N 22 G7Q N CA SING N N 23 G7Q C CA SING N N 24 G7Q C O DOUB N N 25 G7Q CAK CAG SING N N 26 G7Q CA CB SING N N 27 G7Q CAG NAQ SING N N 28 G7Q CB NAQ SING N N 29 G7Q CA H2 SING N N 30 G7Q CB H3 SING N N 31 G7Q CB H4 SING N N 32 G7Q CAA H5 SING N N 33 G7Q CAA H6 SING N N 34 G7Q CAA H7 SING N N 35 G7Q CAF H8 SING N N 36 G7Q CAG H9 SING N N 37 G7Q CAG H10 SING N N 38 G7Q CAH H11 SING N N 39 G7Q CAH H12 SING N N 40 G7Q CAI H13 SING N N 41 G7Q CAI H14 SING N N 42 G7Q CAJ H15 SING N N 43 G7Q CAJ H16 SING N N 44 G7Q CAK H17 SING N N 45 G7Q CAK H18 SING N N 46 G7Q CAL H19 SING N N 47 G7Q CAL H20 SING N N 48 G7Q CAM H21 SING N N 49 G7Q CAM H22 SING N N 50 G7Q CAN H23 SING N N 51 G7Q CAN H24 SING N N 52 G7Q CAX H25 SING N N 53 G7Q NAQ H26 SING N N 54 G7Q NAR H28 SING N N 55 # 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 G7Q InChI InChI 1.03 "InChI=1S/C18H26F2N4O2S/c1-12(25)14-11-27-17(22-14)23-16(26)15-10-21-7-9-24(15)8-4-13-2-5-18(19,20)6-3-13/h11,13,15,21H,2-10H2,1H3,(H,22,23,26)/t15-/m1/s1" G7Q InChIKey InChI 1.03 XAAULFWATXYIOV-OAHLLOKOSA-N G7Q SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1csc(NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)n1" G7Q SMILES CACTVS 3.385 "CC(=O)c1csc(NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)n1" G7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1csc(n1)NC(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F" G7Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1csc(n1)NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F" # 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 G7Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)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 G7Q "Create component" 2018-09-01 EBI G7Q "Initial release" 2019-02-20 RCSB #