data_CKV # _chem_comp.id CKV _chem_comp.name "N-(3-fluoro-2-{2-[(2S,5S)-5-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 CKV _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 6B3F _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 CKV C2 C1 C 0 1 N N S -16.059 20.680 -5.214 -3.739 0.202 1.350 C2 CKV 1 CKV C7 C2 C 0 1 Y N N -18.610 19.387 -7.580 -3.088 -3.756 -0.513 C7 CKV 2 CKV C9 C3 C 0 1 Y N N -20.379 17.780 -7.668 -0.778 -3.991 -1.098 C9 CKV 3 CKV C10 C4 C 0 1 Y N N -21.043 18.443 -6.650 -0.729 -2.653 -1.440 C10 CKV 4 CKV C11 C5 C 0 1 Y N N -20.496 19.582 -6.088 -1.857 -1.865 -1.314 C11 CKV 5 CKV C12 C6 C 0 1 N N N -14.845 22.902 -4.664 -2.075 1.941 0.681 C12 CKV 6 CKV C13 C7 C 0 1 Y N N -13.938 23.659 -3.714 -1.477 2.685 -0.486 C13 CKV 7 CKV C15 C8 C 0 1 Y N N -12.001 25.039 -3.212 0.284 2.963 -2.098 C15 CKV 8 CKV C18 C9 C 0 1 Y N N -14.231 23.694 -2.360 -2.133 3.779 -1.019 C18 CKV 9 CKV N19 N1 N 0 1 N N N -12.405 24.394 -5.497 0.405 1.172 -0.482 N19 CKV 10 CKV C20 C10 C 0 1 N N N -11.191 23.913 -5.920 1.722 1.003 -0.713 C20 CKV 11 CKV C22 C11 C 0 1 N N N -10.895 24.157 -7.382 2.411 -0.259 -0.263 C22 CKV 12 CKV C8 C12 C 0 1 Y N N -19.165 18.247 -8.133 -1.958 -4.543 -0.635 C8 CKV 13 CKV C16 C13 C 0 1 Y N N -12.308 25.043 -1.859 -0.379 4.051 -2.631 C16 CKV 14 CKV C26 C14 C 0 1 Y N N -9.215 21.910 -9.759 5.291 1.875 -0.556 C26 CKV 15 CKV C30 C15 C 0 1 Y N N -10.430 23.857 -10.430 4.444 0.976 1.496 C30 CKV 16 CKV C31 C16 C 0 1 Y N N -12.631 21.045 -8.064 4.428 -2.037 0.965 C31 CKV 17 CKV C35 C17 C 0 1 Y N N -13.278 23.120 -9.066 5.283 -2.182 -1.268 C35 CKV 18 CKV C17 C18 C 0 1 Y N N -13.435 24.363 -1.454 -1.584 4.462 -2.092 C17 CKV 19 CKV C27 C19 C 0 1 Y N N -8.529 21.940 -10.964 5.900 2.900 0.143 C27 CKV 20 CKV C29 C20 C 0 1 Y N N -9.752 23.894 -11.636 5.048 2.002 2.197 C29 CKV 21 CKV C32 C21 C 0 1 Y N N -13.894 20.538 -8.309 5.030 -3.242 1.275 C32 CKV 22 CKV C34 C22 C 0 1 Y N N -14.530 22.621 -9.332 5.890 -3.384 -0.958 C34 CKV 23 CKV C25 C23 C 0 1 Y N N -10.164 22.880 -9.486 4.561 0.915 0.119 C25 CKV 24 CKV C24 C24 C 0 1 Y N N -12.322 22.343 -8.430 4.552 -1.508 -0.306 C24 CKV 25 CKV C14 C25 C 0 1 Y N N -12.796 24.354 -4.121 -0.264 2.275 -1.023 C14 CKV 26 CKV C28 C26 C 0 1 Y N N -8.800 22.930 -11.887 5.779 2.964 1.521 C28 CKV 27 CKV C33 C27 C 0 1 Y N N -14.825 21.333 -8.946 5.762 -3.917 0.313 C33 CKV 28 CKV C6 C28 C 0 1 Y N N -19.277 20.033 -6.558 -3.039 -2.418 -0.855 C6 CKV 29 CKV C38 C29 C 0 1 N N N -17.876 20.735 -3.413 -5.479 -1.566 1.819 C38 CKV 30 CKV C1 C30 C 0 1 N N N -16.024 19.155 -5.082 -4.647 1.212 2.060 C1 CKV 31 CKV C C31 C 0 1 N N S -17.953 19.230 -3.408 -6.318 -0.486 2.511 C CKV 32 CKV C39 C32 C 0 1 N N N -18.227 18.797 -1.989 -7.237 0.180 1.486 C39 CKV 33 CKV C4 C33 C 0 1 N N N -14.833 21.363 -4.573 -3.046 0.878 0.165 C4 CKV 34 CKV C23 C34 C 0 1 N N N -10.932 22.850 -8.177 3.891 -0.197 -0.645 C23 CKV 35 CKV N3 N2 N 0 1 N N N -17.311 21.275 -4.681 -4.569 -0.912 0.867 N3 CKV 36 CKV N N3 N 0 1 N N N -16.609 18.722 -3.777 -5.425 0.522 3.097 N CKV 37 CKV O21 O1 O 0 1 N N N -10.395 23.353 -5.188 2.354 1.868 -1.283 O21 CKV 38 CKV O O2 O 0 1 N N N -17.883 22.204 -6.924 -4.244 -0.254 -1.490 O CKV 39 CKV O5 O3 O 0 1 N N N -19.671 22.152 -5.134 -5.591 -2.280 -0.915 O5 CKV 40 CKV F37 F1 F 0 1 N N N -8.139 22.973 -13.062 6.371 3.968 2.205 F37 CKV 41 CKV F36 F2 F 0 1 N N N -16.063 20.844 -9.195 6.355 -5.092 0.617 F36 CKV 42 CKV F F3 F 0 1 N N N -15.330 23.053 -1.933 -3.311 4.182 -0.494 F CKV 43 CKV S S1 S 0 1 N N N -18.573 21.513 -5.844 -4.481 -1.417 -0.708 S CKV 44 CKV H1 H1 H 0 1 N N N -16.020 20.907 -6.290 -2.992 -0.174 2.049 H1 CKV 45 CKV H2 H2 H 0 1 N N N -17.667 19.767 -7.943 -4.011 -4.188 -0.155 H2 CKV 46 CKV H3 H3 H 0 1 N N N -20.813 16.891 -8.102 0.104 -4.607 -1.197 H3 CKV 47 CKV H4 H4 H 0 1 N N N -21.992 18.069 -6.294 0.192 -2.223 -1.806 H4 CKV 48 CKV H5 H5 H 0 1 N N N -21.011 20.108 -5.298 -1.819 -0.819 -1.581 H5 CKV 49 CKV H6 H6 H 0 1 N N N -14.553 23.175 -5.689 -1.280 1.461 1.252 H6 CKV 50 CKV H7 H7 H 0 1 N N N -15.876 23.237 -4.475 -2.610 2.642 1.322 H7 CKV 51 CKV H8 H8 H 0 1 N N N -11.132 25.576 -3.563 1.225 2.643 -2.521 H8 CKV 52 CKV H9 H9 H 0 1 N N N -13.034 24.784 -6.170 -0.078 0.529 0.060 H9 CKV 53 CKV H10 H10 H 0 1 N N N -9.895 24.607 -7.476 2.318 -0.358 0.819 H10 CKV 54 CKV H11 H11 H 0 1 N N N -11.648 24.847 -7.791 1.946 -1.118 -0.747 H11 CKV 55 CKV H12 H12 H 0 1 N N N -18.651 17.724 -8.926 -1.997 -5.589 -0.368 H12 CKV 56 CKV H13 H13 H 0 1 N N N -11.684 25.562 -1.147 0.046 4.583 -3.470 H13 CKV 57 CKV H14 H14 H 0 1 N N N -9.010 21.133 -9.037 5.381 1.827 -1.631 H14 CKV 58 CKV H15 H15 H 0 1 N N N -11.181 24.605 -10.221 3.873 0.225 2.022 H15 CKV 59 CKV H16 H16 H 0 1 N N N -11.885 20.427 -7.586 3.857 -1.510 1.715 H16 CKV 60 CKV H17 H17 H 0 1 N N N -13.035 24.131 -9.356 5.379 -1.768 -2.260 H17 CKV 61 CKV H18 H18 H 0 1 N N N -13.700 24.353 -0.407 -2.097 5.316 -2.507 H18 CKV 62 CKV H19 H19 H 0 1 N N N -7.783 21.189 -11.180 6.471 3.649 -0.385 H19 CKV 63 CKV H20 H20 H 0 1 N N N -9.965 24.662 -12.365 4.957 2.049 3.272 H20 CKV 64 CKV H21 H21 H 0 1 N N N -14.148 19.533 -8.006 4.929 -3.656 2.267 H21 CKV 65 CKV H22 H22 H 0 1 N N N -15.269 23.228 -9.834 6.460 -3.911 -1.709 H22 CKV 66 CKV H23 H23 H 0 1 N N N -17.238 21.058 -2.577 -4.899 -2.112 2.564 H23 CKV 67 CKV H24 H24 H 0 1 N N N -18.890 21.140 -3.278 -6.135 -2.256 1.289 H24 CKV 68 CKV H25 H25 H 0 1 N N N -16.604 18.709 -5.903 -4.036 1.989 2.520 H25 CKV 69 CKV H26 H26 H 0 1 N N N -14.981 18.812 -5.141 -5.325 1.663 1.336 H26 CKV 70 CKV H27 H27 H 0 1 N N N -18.730 18.865 -4.096 -6.919 -0.941 3.298 H27 CKV 71 CKV H28 H28 H 0 1 N N N -19.219 19.158 -1.680 -7.898 -0.569 1.049 H28 CKV 72 CKV H29 H29 H 0 1 N N N -18.201 17.699 -1.929 -7.834 0.948 1.978 H29 CKV 73 CKV H30 H30 H 0 1 N N N -17.460 19.219 -1.323 -6.635 0.636 0.700 H30 CKV 74 CKV H31 H31 H 0 1 N N N -14.798 21.081 -3.510 -2.496 0.131 -0.408 H31 CKV 75 CKV H32 H32 H 0 1 N N N -13.929 20.995 -5.080 -3.794 1.348 -0.474 H32 CKV 76 CKV H33 H33 H 0 1 N N N -10.436 22.096 -7.547 3.983 -0.010 -1.715 H33 CKV 77 CKV H34 H34 H 0 1 N N N -16.664 17.724 -3.793 -4.818 0.109 3.789 H34 CKV 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 CKV F37 C28 SING N N 1 CKV C28 C29 DOUB Y N 2 CKV C28 C27 SING Y N 3 CKV C29 C30 SING Y N 4 CKV C27 C26 DOUB Y N 5 CKV C30 C25 DOUB Y N 6 CKV C26 C25 SING Y N 7 CKV C25 C23 SING N N 8 CKV C34 C35 DOUB Y N 9 CKV C34 C33 SING Y N 10 CKV F36 C33 SING N N 11 CKV C35 C24 SING Y N 12 CKV C33 C32 DOUB Y N 13 CKV C24 C23 SING N N 14 CKV C24 C31 DOUB Y N 15 CKV C32 C31 SING Y N 16 CKV C23 C22 SING N N 17 CKV C8 C9 DOUB Y N 18 CKV C8 C7 SING Y N 19 CKV C9 C10 SING Y N 20 CKV C7 C6 DOUB Y N 21 CKV C22 C20 SING N N 22 CKV O S DOUB N N 23 CKV C10 C11 DOUB Y N 24 CKV C6 C11 SING Y N 25 CKV C6 S SING N N 26 CKV C20 N19 SING N N 27 CKV C20 O21 DOUB N N 28 CKV S O5 DOUB N N 29 CKV S N3 SING N N 30 CKV N19 C14 SING N N 31 CKV C2 C1 SING N N 32 CKV C2 N3 SING N N 33 CKV C2 C4 SING N N 34 CKV C1 N SING N N 35 CKV N3 C38 SING N N 36 CKV C12 C4 SING N N 37 CKV C12 C13 SING N N 38 CKV C14 C13 DOUB Y N 39 CKV C14 C15 SING Y N 40 CKV N C SING N N 41 CKV C13 C18 SING Y N 42 CKV C38 C SING N N 43 CKV C C39 SING N N 44 CKV C15 C16 DOUB Y N 45 CKV C18 F SING N N 46 CKV C18 C17 DOUB Y N 47 CKV C16 C17 SING Y N 48 CKV C2 H1 SING N N 49 CKV C7 H2 SING N N 50 CKV C9 H3 SING N N 51 CKV C10 H4 SING N N 52 CKV C11 H5 SING N N 53 CKV C12 H6 SING N N 54 CKV C12 H7 SING N N 55 CKV C15 H8 SING N N 56 CKV N19 H9 SING N N 57 CKV C22 H10 SING N N 58 CKV C22 H11 SING N N 59 CKV C8 H12 SING N N 60 CKV C16 H13 SING N N 61 CKV C26 H14 SING N N 62 CKV C30 H15 SING N N 63 CKV C31 H16 SING N N 64 CKV C35 H17 SING N N 65 CKV C17 H18 SING N N 66 CKV C27 H19 SING N N 67 CKV C29 H20 SING N N 68 CKV C32 H21 SING N N 69 CKV C34 H22 SING N N 70 CKV C38 H23 SING N N 71 CKV C38 H24 SING N N 72 CKV C1 H25 SING N N 73 CKV C1 H26 SING N N 74 CKV C H27 SING N N 75 CKV C39 H28 SING N N 76 CKV C39 H29 SING N N 77 CKV C39 H30 SING N N 78 CKV C4 H31 SING N N 79 CKV C4 H32 SING N N 80 CKV C23 H33 SING N N 81 CKV 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 CKV SMILES ACDLabs 12.01 "C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F" CKV InChI InChI 1.03 "InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)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" CKV InChIKey InChI 1.03 WYXLVNGAPMCPRL-FIPFOOKPSA-N CKV SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5" CKV SMILES CACTVS 3.385 "C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5" CKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5" CKV SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(C(CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5" # 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 CKV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide" CKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-fluoranyl-2-[2-[(2~{S},5~{S})-5-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 CKV "Create component" 2017-09-27 RCSB CKV "Initial release" 2018-01-03 RCSB #