data_L8A # _chem_comp.id L8A _chem_comp.name "1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 F7 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-12 _chem_comp.pdbx_modified_date 2019-03-08 _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 625.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L8A _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 6NXH _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 L8A C1 C1 C 0 1 Y N N 73.125 38.346 16.390 2.800 0.090 -1.170 C1 L8A 1 L8A C2 C2 C 0 1 Y N N 74.115 38.735 15.491 3.349 1.010 -0.296 C2 L8A 2 L8A C3 C3 C 0 1 Y N N 73.741 39.003 14.180 2.633 1.423 0.812 C3 L8A 3 L8A C4 C4 C 0 1 Y N N 72.432 38.852 13.768 1.368 0.917 1.046 C4 L8A 4 L8A C5 C5 C 0 1 Y N N 71.448 38.426 14.653 0.819 -0.002 0.172 C5 L8A 5 L8A C6 C6 C 0 1 Y N N 71.813 38.195 15.978 1.533 -0.411 -0.939 C6 L8A 6 L8A C7 C7 C 0 1 N N N 75.577 38.811 15.861 4.728 1.561 -0.551 C7 L8A 7 L8A C8 C8 C 0 1 N N R 70.033 38.138 14.169 -0.560 -0.554 0.428 C8 L8A 8 L8A C9 C9 C 0 1 N N N 76.118 37.395 16.216 4.658 3.087 -0.644 C9 L8A 9 L8A C10 C10 C 0 1 N N N 75.819 39.800 17.019 5.657 1.163 0.598 C10 L8A 10 L8A S11 S1 S 0 1 N N N 70.176 36.575 13.168 -0.453 -2.108 1.358 S11 L8A 11 L8A C12 C11 C 0 1 Y N N 70.939 35.437 14.280 0.454 -3.190 0.304 C12 L8A 12 L8A C13 C12 C 0 1 Y N N 72.323 35.398 14.377 1.827 -3.287 0.430 C13 L8A 13 L8A C14 C13 C 0 1 Y N N 72.916 34.563 15.309 2.539 -4.136 -0.396 C14 L8A 14 L8A C15 C14 C 0 1 Y N N 72.104 33.793 16.108 1.876 -4.890 -1.350 C15 L8A 15 L8A C16 C15 C 0 1 Y N N 70.735 33.801 16.016 0.501 -4.792 -1.475 C16 L8A 16 L8A C17 C16 C 0 1 Y N N 70.142 34.636 15.085 -0.210 -3.947 -0.644 C17 L8A 17 L8A O18 O1 O 0 1 N N N 71.071 36.829 12.072 0.380 -1.950 2.499 O18 L8A 18 L8A O19 O2 O 0 1 N N N 68.847 36.108 12.881 -1.734 -2.714 1.465 O19 L8A 19 L8A F20 F1 F 0 1 N N N 75.795 36.497 15.292 5.912 3.590 -1.005 F20 L8A 20 L8A F21 F2 F 0 1 N N N 75.637 36.941 17.373 3.713 3.452 -1.609 F21 L8A 21 L8A F22 F3 F 0 1 N N N 77.447 37.380 16.313 4.284 3.614 0.597 F22 L8A 22 L8A C23 C17 C 0 1 N N N 69.029 38.049 15.330 -1.416 0.474 1.197 C23 L8A 23 L8A N24 N1 N 0 1 N N N 67.720 38.269 14.715 -2.775 0.331 0.627 N24 L8A 24 L8A C25 C18 C 0 1 N N N 67.876 39.090 13.495 -2.546 0.140 -0.824 C25 L8A 25 L8A C26 C19 C 0 1 N N N 69.385 39.267 13.343 -1.304 -0.775 -0.905 C26 L8A 26 L8A O27 O3 O 0 1 N N N 76.412 39.246 14.799 5.233 1.032 -1.778 O27 L8A 27 L8A F28 F4 F 0 1 N N N 75.304 41.003 16.761 5.162 1.681 1.799 F28 L8A 28 L8A F29 F5 F 0 1 N N N 77.120 39.957 17.233 5.721 -0.232 0.683 F29 L8A 29 L8A F30 F6 F 0 1 N N N 75.286 39.377 18.159 6.937 1.675 0.361 F30 L8A 30 L8A F31 F7 F 0 1 N N N 72.683 33.000 17.046 2.571 -5.720 -2.158 F31 L8A 31 L8A C32 C20 C 0 1 N N N 66.742 37.308 14.878 -3.954 0.366 1.280 C32 L8A 32 L8A O33 O4 O 0 1 N N N 66.927 36.290 15.523 -3.976 0.354 2.495 O33 L8A 33 L8A N34 N2 N 0 1 N N N 65.550 37.601 14.249 -5.108 0.416 0.585 N34 L8A 34 L8A C35 C21 C 0 1 N N N 64.557 36.519 14.374 -6.397 0.213 1.261 C35 L8A 35 L8A C36 C22 C 0 1 N N N 63.674 36.761 15.601 -7.296 1.422 0.974 C36 L8A 36 L8A N37 N3 N 0 1 N N N 63.033 38.080 15.508 -7.288 1.681 -0.473 N37 L8A 37 L8A C38 C23 C 0 1 N N N 64.001 39.170 15.309 -5.999 1.884 -1.148 C38 L8A 38 L8A C39 C24 C 0 1 N N N 64.868 38.892 14.096 -5.100 0.681 -0.861 C39 L8A 39 L8A C40 C25 C 0 1 N N N 61.691 38.271 15.614 -8.442 1.730 -1.167 C40 L8A 40 L8A C41 C26 C 0 1 N N N 61.168 39.667 15.490 -8.418 1.997 -2.650 C41 L8A 41 L8A O42 O5 O 0 1 N N N 60.936 37.332 15.820 -9.500 1.561 -0.599 O42 L8A 42 L8A H1 H1 H 0 1 N N N 73.385 38.160 17.422 3.359 -0.233 -2.035 H1 L8A 43 L8A H2 H2 H 0 1 N N N 74.486 39.335 13.472 3.062 2.141 1.495 H2 L8A 44 L8A H3 H3 H 0 1 N N N 72.169 39.068 12.743 0.810 1.239 1.913 H3 L8A 45 L8A H4 H4 H 0 1 N N N 71.061 37.894 16.693 1.103 -1.129 -1.622 H4 L8A 46 L8A H5 H5 H 0 1 N N N 72.932 36.013 13.731 2.344 -2.699 1.174 H5 L8A 47 L8A H6 H6 H 0 1 N N N 73.991 34.518 15.406 3.612 -4.212 -0.298 H6 L8A 48 L8A H7 H7 H 0 1 N N N 70.134 33.171 16.655 -0.017 -5.380 -2.218 H7 L8A 49 L8A H8 H8 H 0 1 N N N 69.067 34.664 14.986 -1.283 -3.873 -0.739 H8 L8A 50 L8A H9 H9 H 0 1 N N N 69.072 37.057 15.803 -1.424 0.242 2.262 H9 L8A 51 L8A H10 H10 H 0 1 N N N 69.238 38.824 16.082 -1.037 1.483 1.033 H10 L8A 52 L8A H11 H11 H 0 1 N N N 67.381 40.065 13.616 -3.406 -0.345 -1.285 H11 L8A 53 L8A H12 H12 H 0 1 N N N 67.455 38.571 12.621 -2.347 1.097 -1.307 H12 L8A 54 L8A H13 H13 H 0 1 N N N 69.675 39.181 12.285 -0.673 -0.484 -1.745 H13 L8A 55 L8A H14 H14 H 0 1 N N N 69.695 40.249 13.729 -1.608 -1.817 -1.002 H14 L8A 56 L8A H15 H15 H 0 1 N N N 77.314 39.272 15.095 4.693 1.246 -2.551 H15 L8A 57 L8A H16 H16 H 0 1 N N N 63.929 36.495 13.472 -6.870 -0.693 0.882 H16 L8A 58 L8A H17 H17 H 0 1 N N N 65.078 35.557 14.484 -6.237 0.123 2.335 H17 L8A 59 L8A H18 H18 H 0 1 N N N 62.899 35.982 15.651 -8.314 1.207 1.301 H18 L8A 60 L8A H19 H19 H 0 1 N N N 64.294 36.720 16.509 -6.918 2.294 1.506 H19 L8A 61 L8A H20 H20 H 0 1 N N N 64.641 39.254 16.200 -6.159 1.974 -2.223 H20 L8A 62 L8A H21 H21 H 0 1 N N N 63.458 40.114 15.157 -5.527 2.791 -0.772 H21 L8A 63 L8A H22 H22 H 0 1 N N N 65.618 39.690 13.994 -4.082 0.895 -1.188 H22 L8A 64 L8A H23 H23 H 0 1 N N N 64.236 38.865 13.196 -5.482 -0.190 -1.394 H23 L8A 65 L8A H24 H24 H 0 1 N N N 60.075 39.662 15.612 -7.843 1.217 -3.150 H24 L8A 66 L8A H25 H25 H 0 1 N N N 61.621 40.298 16.269 -9.437 2.000 -3.036 H25 L8A 67 L8A H26 H26 H 0 1 N N N 61.424 40.068 14.498 -7.955 2.966 -2.838 H26 L8A 68 # # 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 L8A O18 S11 DOUB N N 1 L8A O19 S11 DOUB N N 2 L8A S11 C8 SING N N 3 L8A S11 C12 SING N N 4 L8A C26 C25 SING N N 5 L8A C26 C8 SING N N 6 L8A C25 N24 SING N N 7 L8A C4 C3 DOUB Y N 8 L8A C4 C5 SING Y N 9 L8A C39 N34 SING N N 10 L8A C39 C38 SING N N 11 L8A C8 C5 SING N N 12 L8A C8 C23 SING N N 13 L8A C3 C2 SING Y N 14 L8A N34 C35 SING N N 15 L8A N34 C32 SING N N 16 L8A C12 C13 DOUB Y N 17 L8A C12 C17 SING Y N 18 L8A C35 C36 SING N N 19 L8A C13 C14 SING Y N 20 L8A C5 C6 DOUB Y N 21 L8A N24 C32 SING N N 22 L8A N24 C23 SING N N 23 L8A O27 C7 SING N N 24 L8A C32 O33 DOUB N N 25 L8A C17 C16 DOUB Y N 26 L8A F20 C9 SING N N 27 L8A C14 C15 DOUB Y N 28 L8A C38 N37 SING N N 29 L8A C41 C40 SING N N 30 L8A C2 C7 SING N N 31 L8A C2 C1 DOUB Y N 32 L8A N37 C36 SING N N 33 L8A N37 C40 SING N N 34 L8A C40 O42 DOUB N N 35 L8A C7 C9 SING N N 36 L8A C7 C10 SING N N 37 L8A C6 C1 SING Y N 38 L8A C16 C15 SING Y N 39 L8A C15 F31 SING N N 40 L8A C9 F22 SING N N 41 L8A C9 F21 SING N N 42 L8A F28 C10 SING N N 43 L8A C10 F29 SING N N 44 L8A C10 F30 SING N N 45 L8A C1 H1 SING N N 46 L8A C3 H2 SING N N 47 L8A C4 H3 SING N N 48 L8A C6 H4 SING N N 49 L8A C13 H5 SING N N 50 L8A C14 H6 SING N N 51 L8A C16 H7 SING N N 52 L8A C17 H8 SING N N 53 L8A C23 H9 SING N N 54 L8A C23 H10 SING N N 55 L8A C25 H11 SING N N 56 L8A C25 H12 SING N N 57 L8A C26 H13 SING N N 58 L8A C26 H14 SING N N 59 L8A O27 H15 SING N N 60 L8A C35 H16 SING N N 61 L8A C35 H17 SING N N 62 L8A C36 H18 SING N N 63 L8A C36 H19 SING N N 64 L8A C38 H20 SING N N 65 L8A C38 H21 SING N N 66 L8A C39 H22 SING N N 67 L8A C39 H23 SING N N 68 L8A C41 H24 SING N N 69 L8A C41 H25 SING N N 70 L8A C41 H26 SING N N 71 # # 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 L8A SMILES ACDLabs 12.01 "c1c(C(C(F)(F)F)(C(F)(F)F)O)ccc(c1)C3(CN(C(=O)N2CCN(C(=O)C)CC2)CC3)S(c4ccc(F)cc4)(=O)=O" L8A InChI InChI 1.03 "InChI=1S/C26H26F7N3O5S/c1-17(37)34-12-14-35(15-13-34)22(38)36-11-10-23(16-36,42(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(39,25(28,29)30)26(31,32)33/h2-9,39H,10-16H2,1H3/t23-/m0/s1" L8A InChIKey InChI 1.03 LGFLFKROQCMBLV-QHCPKHFHSA-N L8A SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4" L8A SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4" L8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccc(cc4)F" L8A SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccc(cc4)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 L8A "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one" L8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-[(3~{R})-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]pyrrolidin-1-yl]carbonylpiperazin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L8A "Create component" 2019-02-12 RCSB L8A "Initial release" 2019-03-13 RCSB ##