data_62T # _chem_comp.id 62T _chem_comp.name "{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H36 F6 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2016-04-01 _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 714.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62T _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 5HMI _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 62T C1 C1 C 0 1 N N S -12.860 0.454 17.171 -0.694 0.657 0.611 C1 62T 1 62T C2 C2 C 0 1 N N N -12.600 1.829 17.855 -0.407 -0.781 0.264 C2 62T 2 62T C3 C3 C 0 1 N N N -13.163 4.056 18.767 1.904 -0.464 1.023 C3 62T 3 62T C4 C4 C 0 1 N N N -14.110 4.148 19.997 3.124 -0.487 0.095 C4 62T 4 62T C7 C5 C 0 1 Y N N -18.177 3.500 22.366 5.971 -1.480 -2.876 C7 62T 5 62T C8 C6 C 0 1 Y N N -18.173 4.753 22.998 7.082 -2.068 -2.300 C8 62T 6 62T C9 C7 C 0 1 Y N N -17.362 5.788 22.521 7.006 -2.598 -1.025 C9 62T 7 62T C11 C8 C 0 1 N N N -15.886 7.915 21.401 6.925 -3.657 1.462 C11 62T 8 62T C12 C9 C 0 1 N N N -14.463 8.501 21.196 6.646 -4.189 2.868 C12 62T 9 62T C13 C10 C 0 1 N N N -15.934 2.902 18.773 2.416 -2.578 -0.911 C13 62T 10 62T C14 C11 C 0 1 N N N -15.001 2.854 17.524 1.168 -2.639 -0.025 C14 62T 11 62T C15 C12 C 0 1 Y N N -14.448 -0.321 18.950 0.240 2.827 0.324 C15 62T 12 62T C16 C13 C 0 1 Y N N -13.576 -0.032 20.021 -0.840 3.375 0.890 C16 62T 13 62T C17 C14 C 0 1 Y N N -15.686 -0.854 20.767 0.956 5.005 0.248 C17 62T 14 62T C18 C15 C 0 1 N N N -16.901 -1.345 21.504 1.866 6.172 -0.037 C18 62T 15 62T C19 C16 C 0 1 Y N N -15.705 -0.808 19.407 1.232 3.729 -0.031 C19 62T 16 62T C20 C17 C 0 1 N N R -13.100 0.672 15.623 -2.021 1.082 -0.025 C20 62T 17 62T C22 C18 C 0 1 N N N -12.299 1.921 13.409 -0.864 1.638 -2.169 C22 62T 18 62T C23 C19 C 0 1 N N N -13.653 2.643 13.323 -0.907 1.467 -3.689 C23 62T 19 62T C24 C20 C 0 1 N N N -14.534 -0.826 14.280 -3.972 -0.389 -0.176 C24 62T 20 62T C25 C21 C 0 1 Y N N -14.644 -2.103 13.461 -5.113 -1.092 0.450 C25 62T 21 62T C26 C22 C 0 1 Y N N -15.513 -3.174 13.779 -5.609 -2.278 -0.104 C26 62T 22 62T C29 C23 C 0 1 Y N N -14.824 -4.282 11.709 -7.217 -2.328 1.661 C29 62T 23 62T C30 C24 C 0 1 Y N N -13.861 -2.150 12.265 -5.709 -0.587 1.606 C30 62T 24 62T C32 C25 C 0 1 N N N -11.946 -1.914 16.677 -1.897 -0.107 2.665 C32 62T 25 62T F5 F1 F 0 1 N N N -16.892 -4.286 15.419 -5.670 -4.042 -1.691 F5 62T 26 62T C27 C26 C 0 1 N N N -16.388 -3.116 15.067 -4.995 -2.866 -1.348 C27 62T 27 62T F3 F2 F 0 1 N N N -17.429 -2.293 14.962 -5.097 -1.947 -2.398 F3 62T 28 62T F4 F3 F 0 1 N N N -15.697 -2.698 16.111 -3.647 -3.155 -1.111 F4 62T 29 62T C28 C27 C 0 1 Y N N -15.605 -4.275 12.893 -6.678 -2.896 0.520 C28 62T 30 62T N3 N1 N 0 1 Y N N -13.970 -3.231 11.420 -6.722 -1.215 2.166 N3 62T 31 62T O4 O1 O 0 1 N N N -15.496 -0.070 14.303 -3.813 -0.441 -1.380 O4 62T 32 62T N2 N2 N 0 1 N N N -13.308 -0.632 14.931 -3.109 0.308 0.589 N2 62T 33 62T C31 C28 C 0 1 N N N -12.327 -1.756 15.188 -3.237 0.310 2.052 C31 62T 34 62T C C29 C 0 1 N N N -11.661 -0.548 17.319 -0.791 0.806 2.131 C 62T 35 62T C21 C30 C 0 1 N N N -11.969 1.468 14.861 -1.979 0.808 -1.530 C21 62T 36 62T O3 O2 O 0 1 N N N -14.110 -0.159 17.633 0.359 1.486 0.116 O3 62T 37 62T F2 F4 F 0 1 N N N -16.579 -1.961 22.604 3.199 5.750 0.025 F2 62T 38 62T F1 F5 F 0 1 N N N -17.727 -0.394 21.850 1.596 6.673 -1.315 F1 62T 39 62T F F6 F 0 1 N N N -17.650 -2.201 20.854 1.650 7.175 0.913 F 62T 40 62T S S1 S 0 1 Y N N -14.263 -0.357 21.519 -0.630 5.117 0.998 S 62T 41 62T O O3 O 0 1 N N N -11.457 2.037 18.310 -1.296 -1.495 -0.150 O 62T 42 62T N N3 N 0 1 N N N -13.567 2.836 18.001 0.839 -1.275 0.414 N 62T 43 62T N1 N4 N 0 1 N N N -15.598 4.109 19.596 3.490 -1.881 -0.191 N1 62T 44 62T C5 C31 C 0 1 Y N N -16.504 4.296 20.724 4.695 -1.947 -0.900 C5 62T 45 62T C10 C32 C 0 1 Y N N -16.532 5.573 21.368 5.815 -2.540 -0.321 C10 62T 46 62T O1 O4 O 0 1 N N N -15.788 6.609 20.834 5.738 -3.065 0.931 O1 62T 47 62T O2 O5 O 0 1 N N N -13.525 7.688 21.857 5.694 -5.253 2.795 O2 62T 48 62T C6 C33 C 0 1 Y N N -17.350 3.280 21.248 4.780 -1.413 -2.177 C6 62T 49 62T H1 H1 H 0 1 N N N -12.118 3.966 19.099 2.174 -0.881 1.993 H1 62T 50 62T H2 H2 H 0 1 N N N -13.272 4.952 18.138 1.560 0.563 1.149 H2 62T 51 62T H3 H3 H 0 1 N N N -13.902 3.301 20.667 2.882 0.024 -0.837 H3 62T 52 62T H4 H4 H 0 1 N N N -13.911 5.092 20.526 3.959 0.017 0.580 H4 62T 53 62T H5 H5 H 0 1 N N N -18.812 2.708 22.736 6.035 -1.068 -3.872 H5 62T 54 62T H6 H6 H 0 1 N N N -18.802 4.920 23.860 8.012 -2.115 -2.848 H6 62T 55 62T H7 H7 H 0 1 N N N -17.360 6.747 23.018 7.876 -3.057 -0.578 H7 62T 56 62T H8 H8 H 0 1 N N N -16.640 8.518 20.874 7.715 -2.907 1.507 H8 62T 57 62T H9 H9 H 0 1 N N N -16.140 7.862 22.470 7.241 -4.478 0.818 H9 62T 58 62T H10 H10 H 0 1 N N N -14.230 8.532 20.121 7.572 -4.560 3.307 H10 62T 59 62T H11 H11 H 0 1 N N N -14.422 9.520 21.609 6.246 -3.387 3.488 H11 62T 60 62T H12 H12 H 0 1 N N N -16.983 2.960 18.446 2.739 -3.589 -1.156 H12 62T 61 62T H13 H13 H 0 1 N N N -15.788 1.994 19.376 2.185 -2.038 -1.829 H13 62T 62 62T H14 H14 H 0 1 N N N -15.173 3.741 16.897 0.335 -3.052 -0.594 H14 62T 63 62T H15 H15 H 0 1 N N N -15.209 1.946 16.939 1.367 -3.266 0.844 H15 62T 64 62T H16 H16 H 0 1 N N N -12.576 0.356 19.892 -1.709 2.830 1.229 H16 62T 65 62T H17 H17 H 0 1 N N N -16.536 -1.094 18.779 2.157 3.423 -0.496 H17 62T 66 62T H18 H18 H 0 1 N N N -14.025 1.259 15.524 -2.185 2.145 0.148 H18 62T 67 62T H19 H19 H 0 1 N N N -12.328 1.034 12.759 0.101 1.301 -1.792 H19 62T 68 62T H20 H20 H 0 1 N N N -11.510 2.604 13.063 -1.005 2.690 -1.918 H20 62T 69 62T H21 H21 H 0 1 N N N -13.843 2.944 12.282 -0.766 0.415 -3.940 H21 62T 70 62T H22 H22 H 0 1 N N N -14.451 1.966 13.661 -1.873 1.804 -4.065 H22 62T 71 62T H23 H23 H 0 1 N N N -13.634 3.536 13.965 -0.113 2.058 -4.144 H23 62T 72 62T H24 H24 H 0 1 N N N -14.896 -5.115 11.026 -8.051 -2.809 2.150 H24 62T 73 62T H25 H25 H 0 1 N N N -13.187 -1.341 12.026 -5.337 0.327 2.045 H25 62T 74 62T H26 H26 H 0 1 N N N -12.777 -2.397 17.212 -1.949 -0.017 3.751 H26 62T 75 62T H27 H27 H 0 1 N N N -11.046 -2.542 16.754 -1.678 -1.140 2.396 H27 62T 76 62T H28 H28 H 0 1 N N N -16.263 -5.101 13.117 -7.093 -3.808 0.116 H28 62T 77 62T H29 H29 H 0 1 N N N -12.778 -2.698 14.842 -4.011 -0.397 2.352 H29 62T 78 62T H30 H30 H 0 1 N N N -11.410 -1.556 14.614 -3.501 1.310 2.395 H30 62T 79 62T H31 H31 H 0 1 N N N -11.458 -0.698 18.390 0.161 0.528 2.585 H31 62T 80 62T H32 H32 H 0 1 N N N -10.775 -0.110 16.836 -1.022 1.842 2.380 H32 62T 81 62T H33 H33 H 0 1 N N N -11.079 0.824 14.816 -1.787 -0.251 -1.701 H33 62T 82 62T H34 H34 H 0 1 N N N -11.740 2.369 15.449 -2.936 1.080 -1.976 H34 62T 83 62T H35 H35 H 0 1 N N N -12.653 8.045 21.733 5.469 -5.640 3.652 H35 62T 84 62T H36 H36 H 0 1 N N N -17.358 2.310 20.774 3.914 -0.953 -2.629 H36 62T 85 # 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 62T N3 C29 DOUB Y N 1 62T N3 C30 SING Y N 2 62T C29 C28 SING Y N 3 62T C30 C25 DOUB Y N 4 62T C28 C26 DOUB Y N 5 62T C23 C22 SING N N 6 62T C22 C21 SING N N 7 62T C25 C26 SING Y N 8 62T C25 C24 SING N N 9 62T C26 C27 SING N N 10 62T C24 O4 DOUB N N 11 62T C24 N2 SING N N 12 62T C21 C20 SING N N 13 62T N2 C31 SING N N 14 62T N2 C20 SING N N 15 62T F3 C27 SING N N 16 62T C27 F5 SING N N 17 62T C27 F4 SING N N 18 62T C31 C32 SING N N 19 62T C20 C1 SING N N 20 62T C32 C SING N N 21 62T C1 C SING N N 22 62T C1 O3 SING N N 23 62T C1 C2 SING N N 24 62T C14 N SING N N 25 62T C14 C13 SING N N 26 62T O3 C15 SING N N 27 62T C2 N SING N N 28 62T C2 O DOUB N N 29 62T N C3 SING N N 30 62T C3 C4 SING N N 31 62T C13 N1 SING N N 32 62T C15 C19 SING Y N 33 62T C15 C16 DOUB Y N 34 62T C19 C17 DOUB Y N 35 62T N1 C4 SING N N 36 62T N1 C5 SING N N 37 62T C16 S SING Y N 38 62T C5 C6 DOUB Y N 39 62T C5 C10 SING Y N 40 62T C17 C18 SING N N 41 62T C17 S SING Y N 42 62T O1 C10 SING N N 43 62T O1 C11 SING N N 44 62T F C18 SING N N 45 62T C12 C11 SING N N 46 62T C12 O2 SING N N 47 62T C6 C7 SING Y N 48 62T C10 C9 DOUB Y N 49 62T C18 F1 SING N N 50 62T C18 F2 SING N N 51 62T C7 C8 DOUB Y N 52 62T C9 C8 SING Y N 53 62T C3 H1 SING N N 54 62T C3 H2 SING N N 55 62T C4 H3 SING N N 56 62T C4 H4 SING N N 57 62T C7 H5 SING N N 58 62T C8 H6 SING N N 59 62T C9 H7 SING N N 60 62T C11 H8 SING N N 61 62T C11 H9 SING N N 62 62T C12 H10 SING N N 63 62T C12 H11 SING N N 64 62T C13 H12 SING N N 65 62T C13 H13 SING N N 66 62T C14 H14 SING N N 67 62T C14 H15 SING N N 68 62T C16 H16 SING N N 69 62T C19 H17 SING N N 70 62T C20 H18 SING N N 71 62T C22 H19 SING N N 72 62T C22 H20 SING N N 73 62T C23 H21 SING N N 74 62T C23 H22 SING N N 75 62T C23 H23 SING N N 76 62T C29 H24 SING N N 77 62T C30 H25 SING N N 78 62T C32 H26 SING N N 79 62T C32 H27 SING N N 80 62T C28 H28 SING N N 81 62T C31 H29 SING N N 82 62T C31 H30 SING N N 83 62T C H31 SING N N 84 62T C H32 SING N N 85 62T C21 H33 SING N N 86 62T C21 H34 SING N N 87 62T O2 H35 SING N N 88 62T C6 H36 SING N N 89 # 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 62T SMILES ACDLabs 12.01 "C1(CCCN(C1CCC)C(=O)c2c(C(F)(F)F)ccnc2)(Oc3cc(C(F)(F)F)sc3)C(N4CCN(CC4)c5ccccc5OCCO)=O" 62T InChI InChI 1.03 "InChI=1S/C33H36F6N4O5S/c1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-12-43(27)29(45)23-20-40-11-9-24(23)32(34,35)36)30(46)42-15-13-41(14-16-42)25-7-3-4-8-26(25)47-18-17-44/h3-4,7-9,11,19-21,27,44H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1" 62T InChIKey InChI 1.03 KEKDAGVCTZPOAA-JOMNFKBKSA-N 62T SMILES_CANONICAL CACTVS 3.385 "CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F" 62T SMILES CACTVS 3.385 "CCC[CH]1N(CCC[C]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F" 62T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC[C@@H]1[C@@](CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)Oc5cc(sc5)C(F)(F)F" 62T SMILES "OpenEye OEToolkits" 2.0.4 "CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)Oc5cc(sc5)C(F)(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 62T "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone" 62T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethyloxy)phenyl]piperazin-1-yl]carbonyl-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxy-piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62T "Create component" 2016-01-18 RCSB 62T "Initial release" 2016-04-06 RCSB #