data_1YS # _chem_comp.id 1YS _chem_comp.name "(1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 F7 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-07 _chem_comp.pdbx_modified_date 2013-08-23 _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 584.590 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1YS _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 4LXA _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 1YS F1 F1 F 0 1 N N N 4.838 -38.996 49.508 -3.272 3.828 0.633 F1 1YS 1 1YS C2 C2 C 0 1 N N N 4.078 -38.813 48.397 -4.092 2.714 0.845 C2 1YS 2 1YS F3 F3 F 0 1 N N N 2.784 -38.690 48.781 -3.622 1.992 1.948 F3 1YS 3 1YS F4 F4 F 0 1 N N N 4.490 -37.650 47.827 -5.402 3.138 1.090 F4 1YS 4 1YS C5 C5 C 0 1 N N N 4.264 -40.027 47.440 -4.069 1.819 -0.396 C5 1YS 5 1YS O7 O7 O 0 1 N N N 3.824 -41.225 48.119 -4.906 0.682 -0.179 O7 1YS 6 1YS C8 C8 C 0 1 Y N N 4.756 -42.115 48.662 -4.315 -0.430 0.336 C8 1YS 7 1YS C9 C9 C 0 1 Y N N 4.549 -42.593 49.980 -5.041 -1.611 0.461 C9 1YS 8 1YS C10 C10 C 0 1 Y N N 5.494 -43.477 50.556 -4.433 -2.743 0.988 C10 1YS 9 1YS C11 C11 C 0 1 Y N N 6.633 -43.885 49.820 -3.109 -2.694 1.387 C11 1YS 10 1YS C13 C13 C 0 1 Y N N 6.839 -43.408 48.497 -2.390 -1.519 1.262 C13 1YS 11 1YS C14 C14 C 0 1 Y N N 5.893 -42.528 47.926 -2.988 -0.391 0.733 C14 1YS 12 1YS C16 C16 C 0 1 N N N 8.071 -43.801 47.663 -0.948 -1.471 1.699 C16 1YS 13 1YS C19 C19 C 0 1 N N S 9.333 -43.033 48.199 -0.046 -1.849 0.523 C19 1YS 14 1YS C21 C21 C 0 1 N N S 10.613 -43.270 47.332 1.414 -1.667 0.926 C21 1YS 15 1YS C23 C23 C 0 1 N N R 11.891 -42.701 48.021 2.328 -1.775 -0.292 C23 1YS 16 1YS C25 C25 C 0 1 N N N 11.819 -41.183 48.369 2.372 -3.224 -0.785 C25 1YS 17 1YS S28 S28 S 0 1 N N R 10.416 -40.757 49.402 0.706 -3.711 -1.324 S28 1YS 18 1YS C29 C29 C 0 1 N N N 9.116 -41.493 48.416 -0.303 -3.306 0.132 C29 1YS 19 1YS O32 O32 O 0 1 N N N 10.466 -41.563 50.680 0.305 -2.898 -2.418 O32 1YS 20 1YS N33 N33 N 0 1 N N N 13.110 -43.023 47.223 3.683 -1.344 0.076 N33 1YS 21 1YS C35 C35 C 0 1 N N N 14.478 -42.848 47.792 4.421 -0.867 -1.101 C35 1YS 22 1YS C38 C38 C 0 1 Y N N 14.590 -43.660 49.098 5.804 -0.434 -0.686 C38 1YS 23 1YS C39 C39 C 0 1 Y N N 14.561 -45.075 49.055 6.031 0.872 -0.295 C39 1YS 24 1YS C41 C41 C 0 1 Y N N 14.654 -45.880 50.230 7.299 1.269 0.086 C41 1YS 25 1YS C42 C42 C 0 1 Y N N 14.783 -45.178 51.467 8.340 0.360 0.077 C42 1YS 26 1YS C44 C44 C 0 1 Y N N 14.815 -43.765 51.532 8.113 -0.947 -0.314 C44 1YS 27 1YS C46 C46 C 0 1 Y N N 14.719 -43.003 50.345 6.844 -1.345 -0.690 C46 1YS 28 1YS C48 C48 C 0 1 N N N 14.611 -47.447 50.112 7.547 2.693 0.511 C48 1YS 29 1YS C49 C49 C 0 1 N N N 15.610 -47.964 49.031 7.194 3.638 -0.639 C49 1YS 30 1YS C53 C53 C 0 1 N N N 14.964 -48.235 51.422 6.676 3.022 1.726 C53 1YS 31 1YS C57 C57 C 0 1 N N N 13.169 -47.898 49.725 9.022 2.867 0.879 C57 1YS 32 1YS O61 O61 O 0 1 N N N 10.824 -44.679 47.121 1.581 -0.381 1.526 O61 1YS 33 1YS F63 F63 F 0 1 N N N 5.312 -43.918 51.797 -5.134 -3.892 1.112 F63 1YS 34 1YS N64 N64 N 0 1 N N N 3.456 -42.203 50.684 -6.382 -1.658 0.057 N64 1YS 35 1YS C67 C67 C 0 1 N N N 3.495 -39.943 46.092 -4.582 2.608 -1.602 C67 1YS 36 1YS F68 F68 F 0 1 N N N 3.697 -38.759 45.461 -3.763 3.722 -1.814 F68 1YS 37 1YS F69 F69 F 0 1 N N N 3.920 -40.929 45.262 -4.561 1.791 -2.737 F69 1YS 38 1YS F70 F70 F 0 1 N N N 2.171 -40.141 46.327 -5.893 3.033 -1.357 F70 1YS 39 1YS H1 H1 H 0 1 N N N 5.336 -40.114 47.211 -3.048 1.488 -0.586 H1 1YS 40 1YS H2 H2 H 0 1 N N N 7.348 -44.561 50.266 -2.636 -3.574 1.796 H2 1YS 41 1YS H3 H3 H 0 1 N N N 6.038 -42.167 46.919 -2.423 0.525 0.637 H3 1YS 42 1YS H4 H4 H 0 1 N N N 7.900 -43.535 46.609 -0.704 -0.463 2.035 H4 1YS 43 1YS H5 H5 H 0 1 N N N 8.239 -44.885 47.745 -0.793 -2.174 2.517 H5 1YS 44 1YS H6 H6 H 0 1 N N N 9.550 -43.455 49.191 -0.269 -1.202 -0.326 H6 1YS 45 1YS H7 H7 H 0 1 N N N 10.480 -42.759 46.367 1.686 -2.438 1.648 H7 1YS 46 1YS H8 H8 H 0 1 N N N 11.985 -43.232 48.980 1.949 -1.134 -1.087 H8 1YS 47 1YS H9 H9 H 0 1 N N N 12.741 -40.902 48.899 3.065 -3.304 -1.623 H9 1YS 48 1YS H10 H10 H 0 1 N N N 11.748 -40.613 47.431 2.699 -3.876 0.025 H10 1YS 49 1YS H11 H11 H 0 1 N N N 9.093 -40.997 47.434 -0.028 -3.960 0.960 H11 1YS 50 1YS H12 H12 H 0 1 N N N 8.154 -41.340 48.927 -1.359 -3.440 -0.106 H12 1YS 51 1YS H14 H14 H 0 1 N N N 13.070 -42.453 46.403 4.185 -2.086 0.541 H14 1YS 52 1YS H16 H16 H 0 1 N N N 15.226 -43.207 47.070 4.497 -1.671 -1.833 H16 1YS 53 1YS H17 H17 H 0 1 N N N 14.655 -41.783 48.004 3.893 -0.022 -1.543 H17 1YS 54 1YS H18 H18 H 0 1 N N N 14.465 -45.564 48.097 5.217 1.582 -0.287 H18 1YS 55 1YS H19 H19 H 0 1 N N N 14.859 -45.745 52.383 9.331 0.670 0.373 H19 1YS 56 1YS H20 H20 H 0 1 N N N 14.913 -43.269 52.487 8.926 -1.657 -0.321 H20 1YS 57 1YS H21 H21 H 0 1 N N N 14.744 -41.924 50.390 6.666 -2.367 -0.992 H21 1YS 58 1YS H22 H22 H 0 1 N N N 16.631 -47.651 49.295 6.143 3.514 -0.901 H22 1YS 59 1YS H23 H23 H 0 1 N N N 15.564 -49.062 48.985 7.373 4.668 -0.332 H23 1YS 60 1YS H24 H24 H 0 1 N N N 15.339 -47.544 48.051 7.814 3.404 -1.505 H24 1YS 61 1YS H25 H25 H 0 1 N N N 14.293 -47.918 52.233 6.927 2.349 2.546 H25 1YS 62 1YS H26 H26 H 0 1 N N N 14.841 -49.314 51.245 6.855 4.052 2.034 H26 1YS 63 1YS H27 H27 H 0 1 N N N 16.006 -48.026 51.706 5.625 2.898 1.464 H27 1YS 64 1YS H28 H28 H 0 1 N N N 12.456 -47.538 50.482 9.642 2.633 0.014 H28 1YS 65 1YS H29 H29 H 0 1 N N N 12.905 -47.478 48.743 9.201 3.897 1.187 H29 1YS 66 1YS H30 H30 H 0 1 N N N 13.129 -48.996 49.677 9.273 2.194 1.699 H30 1YS 67 1YS H31 H31 H 0 1 N N N 10.059 -45.055 46.701 2.482 -0.201 1.826 H31 1YS 68 1YS H32 H32 H 0 1 N N N 3.470 -42.633 51.587 -6.806 -0.866 -0.311 H32 1YS 69 1YS H33 H33 H 0 1 N N N 3.464 -41.208 50.788 -6.887 -2.481 0.144 H33 1YS 70 # 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 1YS F69 C67 SING N N 1 1YS F68 C67 SING N N 2 1YS C67 F70 SING N N 3 1YS C67 C5 SING N N 4 1YS O61 C21 SING N N 5 1YS N33 C35 SING N N 6 1YS N33 C23 SING N N 7 1YS C21 C23 SING N N 8 1YS C21 C19 SING N N 9 1YS C5 O7 SING N N 10 1YS C5 C2 SING N N 11 1YS C16 C19 SING N N 12 1YS C16 C13 SING N N 13 1YS C35 C38 SING N N 14 1YS F4 C2 SING N N 15 1YS C14 C13 DOUB Y N 16 1YS C14 C8 SING Y N 17 1YS C23 C25 SING N N 18 1YS O7 C8 SING N N 19 1YS C19 C29 SING N N 20 1YS C25 S28 SING N N 21 1YS C2 F3 SING N N 22 1YS C2 F1 SING N N 23 1YS C29 S28 SING N N 24 1YS C13 C11 SING Y N 25 1YS C8 C9 DOUB Y N 26 1YS C49 C48 SING N N 27 1YS C39 C38 DOUB Y N 28 1YS C39 C41 SING Y N 29 1YS C38 C46 SING Y N 30 1YS S28 O32 DOUB N N 31 1YS C57 C48 SING N N 32 1YS C11 C10 DOUB Y N 33 1YS C9 C10 SING Y N 34 1YS C9 N64 SING N N 35 1YS C48 C41 SING N N 36 1YS C48 C53 SING N N 37 1YS C41 C42 DOUB Y N 38 1YS C46 C44 DOUB Y N 39 1YS C10 F63 SING N N 40 1YS C42 C44 SING Y N 41 1YS C5 H1 SING N N 42 1YS C11 H2 SING N N 43 1YS C14 H3 SING N N 44 1YS C16 H4 SING N N 45 1YS C16 H5 SING N N 46 1YS C19 H6 SING N N 47 1YS C21 H7 SING N N 48 1YS C23 H8 SING N N 49 1YS C25 H9 SING N N 50 1YS C25 H10 SING N N 51 1YS C29 H11 SING N N 52 1YS C29 H12 SING N N 53 1YS N33 H14 SING N N 54 1YS C35 H16 SING N N 55 1YS C35 H17 SING N N 56 1YS C39 H18 SING N N 57 1YS C42 H19 SING N N 58 1YS C44 H20 SING N N 59 1YS C46 H21 SING N N 60 1YS C49 H22 SING N N 61 1YS C49 H23 SING N N 62 1YS C49 H24 SING N N 63 1YS C53 H25 SING N N 64 1YS C53 H26 SING N N 65 1YS C53 H27 SING N N 66 1YS C57 H28 SING N N 67 1YS C57 H29 SING N N 68 1YS C57 H30 SING N N 69 1YS O61 H31 SING N N 70 1YS N64 H32 SING N N 71 1YS N64 H33 SING N N 72 # 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 1YS SMILES ACDLabs 12.01 "O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3" 1YS InChI InChI 1.03 "InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39-/m1/s1" 1YS InChIKey InChI 1.03 SVZBUJIOBQPGEC-UDLQCLCKSA-N 1YS SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1" 1YS SMILES CACTVS 3.385 "CC(C)(C)c1cccc(CN[CH]2C[S](=O)C[CH](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[CH]2O)c1" 1YS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)CN[C@H]2C[S@](=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F)(F)F" 1YS SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(C2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)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 1YS "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide" 1YS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,3S,4S,5R)-3-[[4-azanyl-3-fluoranyl-5-[1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yloxy]phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxidanylidene-thian-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1YS "Create component" 2013-08-07 RCSB 1YS "Initial release" 2013-08-28 RCSB #