data_62R # _chem_comp.id 62R _chem_comp.name "4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H38 F6 N4 O6 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 756.755 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62R _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 5HMH _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 62R C1 C1 C 0 1 Y N N -16.573 5.542 21.074 -5.325 1.901 1.746 C1 62R 1 62R C2 C2 C 0 1 Y N N -17.374 5.859 22.219 -6.246 2.338 2.684 C2 62R 2 62R C3 C3 C 0 1 Y N N -18.171 4.870 22.796 -5.822 2.720 3.943 C3 62R 3 62R C4 C4 C 0 1 Y N N -18.202 3.562 22.281 -4.480 2.668 4.270 C4 62R 4 62R C5 C5 C 0 1 Y N N -17.389 3.234 21.174 -3.555 2.234 3.340 C5 62R 5 62R C6 C6 C 0 1 N N N -15.723 7.830 20.751 -7.144 1.594 0.244 C6 62R 6 62R C9 C7 C 0 1 N N N -12.537 7.915 21.044 -9.190 0.748 -2.880 C9 62R 7 62R C10 C8 C 0 1 N N N -14.190 3.886 19.935 -2.106 2.485 0.770 C10 62R 8 62R C11 C9 C 0 1 N N N -13.248 3.791 18.729 -1.218 2.022 -0.390 C11 62R 9 62R C12 C10 C 0 1 N N N -12.630 1.575 17.774 0.750 0.583 -0.125 C12 62R 10 62R C13 C11 C 0 1 N N S -12.944 0.221 17.083 1.391 -0.698 0.344 C13 62R 11 62R C15 C12 C 0 1 N N N -12.461 -1.979 15.110 3.684 0.417 1.817 C15 62R 12 62R C18 C13 C 0 1 N N N -14.682 -1.061 14.191 4.309 1.126 -0.441 C18 62R 13 62R C22 C14 C 0 1 Y N N -15.697 -4.552 12.896 5.859 4.507 0.068 C22 62R 14 62R C26 C15 C 0 1 N N N -12.365 1.685 13.322 1.893 -1.754 -2.340 C26 62R 15 62R F5 F1 F 0 1 N N N -17.815 -0.561 21.764 0.963 -7.217 -1.161 F5 62R 16 62R C32 C16 C 0 1 N N N -17.005 -1.527 21.418 0.429 -6.730 0.036 C32 62R 17 62R F3 F2 F 0 1 N N N -17.755 -2.356 20.744 -0.966 -6.685 -0.060 F3 62R 18 62R F4 F3 F 0 1 N N N -16.729 -2.199 22.517 0.797 -7.574 1.089 F4 62R 19 62R C30 C17 C 0 1 Y N N -15.812 -1.035 20.687 0.959 -5.343 0.296 C30 62R 20 62R S S1 S 0 1 Y N N -14.394 -0.541 21.465 2.425 -4.971 1.192 S 62R 21 62R C29 C18 C 0 1 Y N N -13.686 -0.206 19.967 2.176 -3.248 0.946 C29 62R 22 62R C31 C19 C 0 1 Y N N -15.797 -0.965 19.323 0.391 -4.212 -0.125 C31 62R 23 62R C28 C20 C 0 1 Y N N -14.534 -0.478 18.890 1.060 -3.053 0.238 C28 62R 24 62R O5 O1 O 0 1 N N N -14.220 -0.298 17.559 0.618 -1.811 -0.109 O5 62R 25 62R C17 C21 C 0 1 N N N -11.776 -0.811 17.257 1.454 -0.708 1.873 C17 62R 26 62R C16 C22 C 0 1 N N N -12.086 -2.161 16.601 2.254 0.502 2.360 C16 62R 27 62R N2 N1 N 0 1 N N N -13.474 -0.875 14.891 3.627 0.280 0.355 N2 62R 28 62R C19 C23 C 0 1 Y N N -14.821 -2.324 13.394 5.055 2.258 0.149 C19 62R 29 62R C23 C24 C 0 1 Y N N -15.639 -3.424 13.740 5.150 3.479 -0.529 C23 62R 30 62R C24 C25 C 0 1 N N N -16.451 -3.391 15.035 4.497 3.670 -1.873 C24 62R 31 62R F2 F4 F 0 1 N N N -15.681 -3.153 16.078 3.118 3.468 -1.755 F2 62R 32 62R F1 F5 F 0 1 N N N -17.383 -2.436 15.088 4.741 4.969 -2.330 F1 62R 33 62R F F6 F 0 1 N N N -17.087 -4.523 15.349 5.026 2.749 -2.784 F 62R 34 62R C21 C26 C 0 1 Y N N -14.919 -4.520 11.723 6.451 4.295 1.301 C21 62R 35 62R N3 N2 N 0 1 Y N N -14.114 -3.473 11.354 6.348 3.132 1.914 N3 62R 36 62R C20 C27 C 0 1 Y N N -14.069 -2.396 12.178 5.685 2.124 1.387 C20 62R 37 62R O4 O2 O 0 1 N N N -15.594 -0.240 14.224 4.312 0.960 -1.645 O4 62R 38 62R C14 C28 C 0 1 N N R -13.202 0.437 15.529 2.811 -0.797 -0.222 C14 62R 39 62R C25 C29 C 0 1 N N N -12.047 1.209 14.765 2.767 -0.648 -1.745 C25 62R 40 62R C27 C30 C 0 1 N N N -13.649 2.546 13.238 1.970 -1.697 -3.867 C27 62R 41 62R O3 O3 O 0 1 N N N -11.493 1.788 18.200 1.434 1.464 -0.603 O3 62R 42 62R N1 N3 N 0 1 N N N -13.629 2.581 17.944 -0.582 0.750 -0.013 N1 62R 43 62R C33 C31 C 0 1 N N N -15.037 2.633 17.391 -1.440 -0.334 0.490 C33 62R 44 62R C34 C32 C 0 1 N N N -16.037 2.867 18.552 -2.318 0.222 1.615 C34 62R 45 62R N N4 N 0 1 N N N -15.652 3.974 19.463 -3.038 1.408 1.131 N 62R 46 62R C C33 C 0 1 Y N N -16.558 4.219 20.562 -3.973 1.848 2.075 C 62R 47 62R O O4 O 0 1 N N N -15.835 6.469 20.364 -5.741 1.519 0.508 O 62R 48 62R C7 C34 C 0 1 N N N -14.705 8.570 19.851 -7.418 1.127 -1.187 C7 62R 49 62R C8 C35 C 0 1 N N N -13.318 7.873 19.742 -8.920 1.207 -1.471 C8 62R 50 62R O1 O5 O 0 1 N N N -12.701 7.162 21.992 -10.446 0.733 -3.352 O1 62R 51 62R O2 O6 O 0 1 N N N -11.553 8.826 21.217 -8.276 0.393 -3.586 O2 62R 52 62R H1 H1 H 0 1 N N N -17.361 6.857 22.632 -7.295 2.380 2.431 H1 62R 53 62R H2 H2 H 0 1 N N N -18.777 5.114 23.656 -6.542 3.061 4.673 H2 62R 54 62R H3 H3 H 0 1 N N N -18.842 2.815 22.728 -4.154 2.968 5.255 H3 62R 55 62R H4 H4 H 0 1 N N N -17.396 2.226 20.786 -2.507 2.195 3.598 H4 62R 56 62R H5 H5 H 0 1 N N N -15.386 7.882 21.797 -7.680 0.953 0.944 H5 62R 57 62R H6 H6 H 0 1 N N N -16.706 8.314 20.658 -7.481 2.623 0.361 H6 62R 58 62R H7 H7 H 0 1 N N N -14.065 2.993 20.565 -1.482 2.729 1.630 H7 62R 59 62R H8 H8 H 0 1 N N N -13.942 4.784 20.519 -2.669 3.367 0.467 H8 62R 60 62R H9 H9 H 0 1 N N N -12.207 3.700 19.074 -1.828 1.876 -1.282 H9 62R 61 62R H10 H10 H 0 1 N N N -13.350 4.690 18.103 -0.453 2.772 -0.588 H10 62R 62 62R H11 H11 H 0 1 N N N -12.884 -2.923 14.736 4.229 1.324 2.078 H11 62R 63 62R H12 H12 H 0 1 N N N -11.549 -1.736 14.545 4.187 -0.449 2.247 H12 62R 64 62R H13 H13 H 0 1 N N N -16.313 -5.405 13.139 5.954 5.463 -0.426 H13 62R 65 62R H14 H14 H 0 1 N N N -12.494 0.800 12.681 2.248 -2.724 -1.994 H14 62R 66 62R H15 H15 H 0 1 N N N -11.518 2.283 12.955 0.860 -1.610 -2.023 H15 62R 67 62R H16 H16 H 0 1 N N N -12.683 0.178 19.854 2.826 -2.466 1.311 H16 62R 68 62R H17 H17 H 0 1 N N N -16.617 -1.237 18.675 -0.522 -4.200 -0.703 H17 62R 69 62R H18 H18 H 0 1 N N N -11.604 -0.972 18.331 0.443 -0.662 2.279 H18 62R 70 62R H19 H19 H 0 1 N N N -10.867 -0.396 16.798 1.940 -1.623 2.211 H19 62R 71 62R H20 H20 H 0 1 N N N -12.928 -2.633 17.129 2.279 0.508 3.450 H20 62R 72 62R H21 H21 H 0 1 N N N -11.199 -2.808 16.673 1.783 1.418 2.002 H21 62R 73 62R H22 H22 H 0 1 N N N -14.959 -5.379 11.069 7.005 5.095 1.768 H22 62R 74 62R H23 H23 H 0 1 N N N -13.441 -1.560 11.906 5.623 1.186 1.920 H23 62R 75 62R H24 H24 H 0 1 N N N -14.109 1.053 15.440 3.242 -1.763 0.040 H24 62R 76 62R H25 H25 H 0 1 N N N -11.177 0.539 14.711 3.778 -0.728 -2.146 H25 62R 77 62R H26 H26 H 0 1 N N N -11.789 2.097 15.360 2.349 0.325 -2.003 H26 62R 78 62R H27 H27 H 0 1 N N N -13.819 2.851 12.195 1.615 -0.726 -4.213 H27 62R 79 62R H28 H28 H 0 1 N N N -14.508 1.958 13.593 3.003 -1.840 -4.185 H28 62R 80 62R H29 H29 H 0 1 N N N -13.532 3.441 13.867 1.347 -2.484 -4.292 H29 62R 81 62R H30 H30 H 0 1 N N N -15.117 3.457 16.666 -2.071 -0.707 -0.317 H30 62R 82 62R H31 H31 H 0 1 N N N -15.271 1.681 16.891 -0.819 -1.143 0.876 H31 62R 83 62R H32 H32 H 0 1 N N N -17.021 3.100 18.120 -3.037 -0.537 1.925 H32 62R 84 62R H33 H33 H 0 1 N N N -16.106 1.941 19.142 -1.692 0.498 2.463 H33 62R 85 62R H34 H34 H 0 1 N N N -14.552 9.579 20.262 -6.882 1.768 -1.888 H34 62R 86 62R H35 H35 H 0 1 N N N -15.132 8.647 18.840 -7.081 0.098 -1.305 H35 62R 87 62R H36 H36 H 0 1 N N N -13.474 6.822 19.459 -9.257 2.237 -1.353 H36 62R 88 62R H37 H37 H 0 1 N N N -12.730 8.379 18.962 -9.456 0.567 -0.771 H37 62R 89 62R H38 H38 H 0 1 N N N -12.082 7.378 22.680 -10.570 0.431 -4.262 H38 62R 90 # 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 62R N3 C21 DOUB Y N 1 62R N3 C20 SING Y N 2 62R C21 C22 SING Y N 3 62R C20 C19 DOUB Y N 4 62R C22 C23 DOUB Y N 5 62R C27 C26 SING N N 6 62R C26 C25 SING N N 7 62R C19 C23 SING Y N 8 62R C19 C18 SING N N 9 62R C23 C24 SING N N 10 62R C18 O4 DOUB N N 11 62R C18 N2 SING N N 12 62R C25 C14 SING N N 13 62R N2 C15 SING N N 14 62R N2 C14 SING N N 15 62R C24 F1 SING N N 16 62R C24 F SING N N 17 62R C24 F2 SING N N 18 62R C15 C16 SING N N 19 62R C14 C13 SING N N 20 62R C16 C17 SING N N 21 62R C13 C17 SING N N 22 62R C13 O5 SING N N 23 62R C13 C12 SING N N 24 62R C33 N1 SING N N 25 62R C33 C34 SING N N 26 62R O5 C28 SING N N 27 62R C12 N1 SING N N 28 62R C12 O3 DOUB N N 29 62R N1 C11 SING N N 30 62R C34 N SING N N 31 62R C11 C10 SING N N 32 62R C28 C31 SING Y N 33 62R C28 C29 DOUB Y N 34 62R C31 C30 DOUB Y N 35 62R N C10 SING N N 36 62R N C SING N N 37 62R C8 C7 SING N N 38 62R C8 C9 SING N N 39 62R C7 C6 SING N N 40 62R C29 S SING Y N 41 62R O C6 SING N N 42 62R O C1 SING N N 43 62R C C1 DOUB Y N 44 62R C C5 SING Y N 45 62R C30 C32 SING N N 46 62R C30 S SING Y N 47 62R F3 C32 SING N N 48 62R C9 O2 DOUB N N 49 62R C9 O1 SING N N 50 62R C1 C2 SING Y N 51 62R C5 C4 DOUB Y N 52 62R C32 F5 SING N N 53 62R C32 F4 SING N N 54 62R C2 C3 DOUB Y N 55 62R C4 C3 SING Y N 56 62R C2 H1 SING N N 57 62R C3 H2 SING N N 58 62R C4 H3 SING N N 59 62R C5 H4 SING N N 60 62R C6 H5 SING N N 61 62R C6 H6 SING N N 62 62R C10 H7 SING N N 63 62R C10 H8 SING N N 64 62R C11 H9 SING N N 65 62R C11 H10 SING N N 66 62R C15 H11 SING N N 67 62R C15 H12 SING N N 68 62R C22 H13 SING N N 69 62R C26 H14 SING N N 70 62R C26 H15 SING N N 71 62R C29 H16 SING N N 72 62R C31 H17 SING N N 73 62R C17 H18 SING N N 74 62R C17 H19 SING N N 75 62R C16 H20 SING N N 76 62R C16 H21 SING N N 77 62R C21 H22 SING N N 78 62R C20 H23 SING N N 79 62R C14 H24 SING N N 80 62R C25 H25 SING N N 81 62R C25 H26 SING N N 82 62R C27 H27 SING N N 83 62R C27 H28 SING N N 84 62R C27 H29 SING N N 85 62R C33 H30 SING N N 86 62R C33 H31 SING N N 87 62R C34 H32 SING N N 88 62R C34 H33 SING N N 89 62R C7 H34 SING N N 90 62R C7 H35 SING N N 91 62R C8 H36 SING N N 92 62R C8 H37 SING N N 93 62R O1 H38 SING N N 94 # 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 62R SMILES ACDLabs 12.01 "c1(ccccc1N5CCN(C(=O)C3(CCCN(C(=O)c2c(ccnc2)C(F)(F)F)C3CCC)Oc4csc(C(F)(F)F)c4)CC5)OCCCC(=O)O" 62R InChI InChI 1.03 ;InChI=1S/C35H38F6N4O6S/c1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-45(28)31(48)24-21-42-13-11-25(24)34(36,37)38)32(49)44-17-15-43(16-18-44)26-8-3-4-9-27(26)50-19-5-10-30(46)47/h3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H,46,47)/t28-,33+/m1/s1 ; 62R InChIKey InChI 1.03 NWHQFQGJSWFQRZ-YDYNHKSESA-N 62R SMILES_CANONICAL CACTVS 3.385 "CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(F)(F)F" 62R SMILES CACTVS 3.385 "CCC[CH]1N(CCC[C]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(F)(F)F" 62R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC[C@@H]1[C@@](CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCCC(=O)O)Oc5cc(sc5)C(F)(F)F" 62R SMILES "OpenEye OEToolkits" 2.0.4 "CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCCC(=O)O)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 62R "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid" 62R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[2-[4-[(2~{R},3~{S})-2-propyl-1-[4-(trifluoromethyl)pyridin-3-yl]carbonyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxy-piperidin-3-yl]carbonylpiperazin-1-yl]phenoxy]butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62R "Create component" 2016-01-18 RCSB 62R "Initial release" 2016-04-06 RCSB #