data_CKY # _chem_comp.id CKY _chem_comp.name "N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 F3 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-27 _chem_comp.pdbx_modified_date 2017-12-29 _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 621.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CKY _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 6B3G _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 CKY C2 C1 C 0 1 N N S -15.404 20.787 -5.356 3.805 0.326 -1.314 C2 CKY 1 CKY C7 C2 C 0 1 Y N N -17.798 19.171 -7.738 3.270 -3.570 0.658 C7 CKY 2 CKY C9 C3 C 0 1 Y N N -19.530 17.600 -8.235 0.981 -3.840 1.305 C9 CKY 3 CKY C10 C4 C 0 1 Y N N -20.349 18.180 -7.287 0.914 -2.497 1.628 C10 CKY 4 CKY C11 C5 C 0 1 Y N N -19.893 19.262 -6.558 2.024 -1.690 1.462 C11 CKY 5 CKY C12 C6 C 0 1 N N N -14.612 23.088 -4.631 2.060 1.998 -0.681 C12 CKY 6 CKY C13 C7 C 0 1 Y N N -13.709 23.866 -3.697 1.447 2.759 0.467 C13 CKY 7 CKY C15 C8 C 0 1 Y N N -11.791 25.280 -3.272 -0.314 3.036 2.079 C15 CKY 8 CKY C18 C9 C 0 1 Y N N -13.978 23.900 -2.340 2.076 3.885 0.966 C18 CKY 9 CKY N19 N1 N 0 1 N N N -12.270 24.596 -5.536 -0.394 1.197 0.515 N19 CKY 10 CKY C20 C10 C 0 1 N N N -11.087 24.067 -5.977 -1.712 1.016 0.731 C20 CKY 11 CKY C22 C11 C 0 1 N N N -10.808 24.345 -7.429 -2.373 -0.273 0.316 C22 CKY 12 CKY C8 C12 C 0 1 Y N N -18.261 18.092 -8.463 2.159 -4.376 0.820 C8 CKY 13 CKY C16 C13 C 0 1 Y N N -12.067 25.289 -1.919 0.321 4.157 2.578 C16 CKY 14 CKY C26 C14 C 0 1 Y N N -13.105 23.341 -9.180 -5.323 1.801 0.482 C26 CKY 15 CKY C30 C15 C 0 1 Y N N -12.458 21.214 -8.269 -4.364 0.889 -1.514 C30 CKY 16 CKY C31 C16 C 0 1 Y N N -10.209 24.083 -10.447 -5.201 -2.221 1.354 C31 CKY 17 CKY C35 C17 C 0 1 Y N N -9.127 22.054 -9.785 -4.374 -2.108 -0.891 C35 CKY 18 CKY C17 C18 C 0 1 Y N N -13.175 24.602 -1.460 1.513 4.583 2.021 C17 CKY 19 CKY C27 C19 C 0 1 Y N N -14.341 22.831 -9.511 -5.937 2.789 -0.263 C27 CKY 20 CKY C29 C20 C 0 1 Y N N -13.702 20.705 -8.588 -4.973 1.880 -2.261 C29 CKY 21 CKY C32 C21 C 0 1 Y N N -9.507 24.094 -11.633 -5.789 -3.441 1.077 C32 CKY 22 CKY C34 C22 C 0 1 Y N N -8.423 22.052 -10.975 -4.965 -3.325 -1.172 C34 CKY 23 CKY C25 C23 C 0 1 Y N N -12.165 22.533 -8.560 -4.535 0.853 -0.143 C25 CKY 24 CKY C24 C24 C 0 1 Y N N -10.021 23.075 -9.519 -4.496 -1.554 0.370 C24 CKY 25 CKY C14 C25 C 0 1 Y N N -12.604 24.578 -4.151 0.248 2.333 1.021 C14 CKY 26 CKY C28 C26 C 0 1 Y N N -14.629 21.518 -9.202 -5.763 2.830 -1.636 C28 CKY 27 CKY C33 C27 C 0 1 Y N N -8.625 23.069 -11.887 -5.671 -3.994 -0.187 C33 CKY 28 CKY C6 C28 C 0 1 Y N N -18.618 19.738 -6.785 3.204 -2.228 0.982 C6 CKY 29 CKY C C29 C 0 1 N N N -16.647 18.345 -4.358 6.394 -0.308 -2.481 C CKY 30 CKY C1 C30 C 0 1 N N N -14.839 19.406 -5.674 4.669 1.345 -2.064 C1 CKY 31 CKY C38 C31 C 0 1 N N S -16.998 19.678 -3.747 5.600 -1.395 -1.748 C38 CKY 32 CKY C39 C32 C 0 1 N N N -18.344 19.616 -3.058 4.804 -2.220 -2.761 C39 CKY 33 CKY C4 C33 C 0 1 N N N -14.379 21.578 -4.557 3.100 1.013 -0.143 C4 CKY 34 CKY C23 C34 C 0 1 N N N -10.799 23.044 -8.231 -3.860 -0.221 0.672 C23 CKY 35 CKY N3 N2 N 0 1 N N N -16.756 20.807 -4.703 4.677 -0.744 -0.806 N3 CKY 36 CKY N N3 N 0 1 N N N -15.189 18.436 -4.607 5.461 0.650 -3.088 N CKY 37 CKY O21 O1 O 0 1 N N N -10.298 23.473 -5.274 -2.366 1.890 1.259 O21 CKY 38 CKY O O2 O 0 1 N N N -17.563 22.048 -6.876 4.372 -0.022 1.534 O CKY 39 CKY O5 O3 O 0 1 N N N -19.189 21.588 -5.068 5.753 -2.035 1.000 O5 CKY 40 CKY F37 F1 F 0 1 N N N -15.839 21.010 -9.507 -6.364 3.796 -2.365 F37 CKY 41 CKY F36 F2 F 0 1 N N N -7.958 23.093 -13.054 -6.245 -5.187 -0.459 F36 CKY 42 CKY F F3 F 0 1 N N N -15.053 23.235 -1.870 3.241 4.304 0.424 F CKY 43 CKY S S1 S 0 1 N N N -18.052 21.144 -5.847 4.622 -1.202 0.784 S CKY 44 CKY H1 H1 H 0 1 N N N -15.513 21.306 -6.320 3.063 -0.097 -1.991 H1 CKY 45 CKY H2 H2 H 0 1 N N N -16.808 19.566 -7.914 4.192 -3.990 0.283 H2 CKY 46 CKY H3 H3 H 0 1 N N N -19.886 16.753 -8.803 0.113 -4.470 1.435 H3 CKY 47 CKY H4 H4 H 0 1 N N N -21.341 17.790 -7.116 -0.005 -2.079 2.011 H4 CKY 48 CKY H5 H5 H 0 1 N N N -20.527 19.729 -5.819 1.972 -0.642 1.715 H5 CKY 49 CKY H6 H6 H 0 1 N N N -14.424 23.423 -5.662 1.281 1.451 -1.211 H6 CKY 50 CKY H7 H7 H 0 1 N N N -15.658 23.296 -4.363 2.541 2.698 -1.364 H7 CKY 51 CKY H8 H8 H 0 1 N N N -10.937 25.823 -3.649 -1.245 2.704 2.515 H8 CKY 52 CKY H9 H9 H 0 1 N N N -12.907 24.999 -6.193 0.109 0.541 0.009 H9 CKY 53 CKY H10 H10 H 0 1 N N N -9.827 24.834 -7.522 -2.262 -0.409 -0.760 H10 CKY 54 CKY H11 H11 H 0 1 N N N -11.589 25.010 -7.827 -1.904 -1.107 0.838 H11 CKY 55 CKY H12 H12 H 0 1 N N N -17.630 17.632 -9.209 2.211 -5.425 0.567 H12 CKY 56 CKY H13 H13 H 0 1 N N N -11.428 25.824 -1.231 -0.114 4.701 3.403 H13 CKY 57 CKY H14 H14 H 0 1 N N N -12.868 24.371 -9.404 -5.455 1.772 1.554 H14 CKY 58 CKY H15 H15 H 0 1 N N N -11.719 20.585 -7.795 -3.747 0.148 -2.001 H15 CKY 59 CKY H16 H16 H 0 1 N N N -10.916 24.873 -10.239 -5.296 -1.788 2.338 H16 CKY 60 CKY H17 H17 H 0 1 N N N -8.979 21.262 -9.066 -3.823 -1.585 -1.659 H17 CKY 61 CKY H18 H18 H 0 1 N N N -13.415 24.614 -0.407 2.005 5.463 2.410 H18 CKY 62 CKY H19 H19 H 0 1 N N N -15.074 23.451 -10.006 -6.554 3.530 0.226 H19 CKY 63 CKY H20 H20 H 0 1 N N N -13.946 19.678 -8.358 -4.833 1.913 -3.331 H20 CKY 64 CKY H21 H21 H 0 1 N N N -9.646 24.891 -12.348 -6.339 -3.963 1.846 H21 CKY 65 CKY H22 H22 H 0 1 N N N -7.720 21.261 -11.190 -4.870 -3.757 -2.157 H22 CKY 66 CKY H23 H23 H 0 1 N N N -17.195 18.190 -5.299 7.040 0.211 -1.773 H23 CKY 67 CKY H24 H24 H 0 1 N N N -16.874 17.524 -3.662 7.004 -0.766 -3.260 H24 CKY 68 CKY H25 H25 H 0 1 N N N -15.256 19.057 -6.630 4.028 2.086 -2.541 H25 CKY 69 CKY H26 H26 H 0 1 N N N -13.744 19.474 -5.755 5.339 1.841 -1.361 H26 CKY 70 CKY H27 H27 H 0 1 N N N -16.268 19.824 -2.937 6.286 -2.045 -1.204 H27 CKY 71 CKY H28 H28 H 0 1 N N N -18.376 18.741 -2.392 5.489 -2.688 -3.468 H28 CKY 72 CKY H29 H29 H 0 1 N N N -18.496 20.532 -2.468 4.240 -2.992 -2.237 H29 CKY 73 CKY H30 H30 H 0 1 N N N -19.139 19.530 -3.814 4.115 -1.569 -3.299 H30 CKY 74 CKY H31 H31 H 0 1 N N N -14.435 21.264 -3.504 2.605 0.263 0.474 H31 CKY 75 CKY H32 H32 H 0 1 N N N -13.377 21.357 -4.953 3.833 1.551 0.458 H32 CKY 76 CKY H33 H33 H 0 1 N N N -10.322 22.287 -7.591 -3.973 0.003 1.732 H33 CKY 77 CKY H34 H34 H 0 1 N N N -14.855 17.533 -4.876 4.863 0.196 -3.761 H34 CKY 78 # 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 CKY F36 C33 SING N N 1 CKY C33 C32 DOUB Y N 2 CKY C33 C34 SING Y N 3 CKY C32 C31 SING Y N 4 CKY C34 C35 DOUB Y N 5 CKY C31 C24 DOUB Y N 6 CKY C35 C24 SING Y N 7 CKY C24 C23 SING N N 8 CKY C27 C28 DOUB Y N 9 CKY C27 C26 SING Y N 10 CKY F37 C28 SING N N 11 CKY C28 C29 SING Y N 12 CKY C26 C25 DOUB Y N 13 CKY C29 C30 DOUB Y N 14 CKY C25 C30 SING Y N 15 CKY C25 C23 SING N N 16 CKY C8 C9 DOUB Y N 17 CKY C8 C7 SING Y N 18 CKY C9 C10 SING Y N 19 CKY C23 C22 SING N N 20 CKY C7 C6 DOUB Y N 21 CKY C22 C20 SING N N 22 CKY C10 C11 DOUB Y N 23 CKY O S DOUB N N 24 CKY C6 C11 SING Y N 25 CKY C6 S SING N N 26 CKY C20 N19 SING N N 27 CKY C20 O21 DOUB N N 28 CKY S O5 DOUB N N 29 CKY S N3 SING N N 30 CKY C1 C2 SING N N 31 CKY C1 N SING N N 32 CKY N19 C14 SING N N 33 CKY C2 N3 SING N N 34 CKY C2 C4 SING N N 35 CKY N3 C38 SING N N 36 CKY C12 C4 SING N N 37 CKY C12 C13 SING N N 38 CKY N C SING N N 39 CKY C C38 SING N N 40 CKY C14 C13 DOUB Y N 41 CKY C14 C15 SING Y N 42 CKY C38 C39 SING N N 43 CKY C13 C18 SING Y N 44 CKY C15 C16 DOUB Y N 45 CKY C18 F SING N N 46 CKY C18 C17 DOUB Y N 47 CKY C16 C17 SING Y N 48 CKY C2 H1 SING N N 49 CKY C7 H2 SING N N 50 CKY C9 H3 SING N N 51 CKY C10 H4 SING N N 52 CKY C11 H5 SING N N 53 CKY C12 H6 SING N N 54 CKY C12 H7 SING N N 55 CKY C15 H8 SING N N 56 CKY N19 H9 SING N N 57 CKY C22 H10 SING N N 58 CKY C22 H11 SING N N 59 CKY C8 H12 SING N N 60 CKY C16 H13 SING N N 61 CKY C26 H14 SING N N 62 CKY C30 H15 SING N N 63 CKY C31 H16 SING N N 64 CKY C35 H17 SING N N 65 CKY C17 H18 SING N N 66 CKY C27 H19 SING N N 67 CKY C29 H20 SING N N 68 CKY C32 H21 SING N N 69 CKY C34 H22 SING N N 70 CKY C H23 SING N N 71 CKY C H24 SING N N 72 CKY C1 H25 SING N N 73 CKY C1 H26 SING N N 74 CKY C38 H27 SING N N 75 CKY C39 H28 SING N N 76 CKY C39 H29 SING N N 77 CKY C39 H30 SING N N 78 CKY C4 H31 SING N N 79 CKY C4 H32 SING N N 80 CKY C23 H33 SING N N 81 CKY N H34 SING N N 82 # 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 CKY SMILES ACDLabs 12.01 "C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F" CKY InChI InChI 1.03 "InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1" CKY InChIKey InChI 1.03 PKXSVHQEPFONSZ-FIPFOOKPSA-N CKY SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5" CKY SMILES CACTVS 3.385 "C[CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5" CKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F" CKY SMILES "OpenEye OEToolkits" 2.0.6 "CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)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 CKY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide" CKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-fluoranyl-2-[2-[(2~{S},6~{S})-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl]phenyl]-3,3-bis(4-fluorophenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CKY "Create component" 2017-09-27 RCSB CKY "Initial release" 2018-01-03 RCSB #