data_1YT
# 
_chem_comp.id                                    1YT 
_chem_comp.name                                  "(1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-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                               "C27 H36 F4 N2 O4 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                        560.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1YT 
_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        4LXK 
_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 
1YT F1  F1  F 0 1 N N N 4.238  -40.906 45.727 -4.592 2.378  -1.996 F1  1YT 1  
1YT C2  C2  C 0 1 N N N 3.803  -39.872 46.495 -3.578 2.255  -1.040 C2  1YT 2  
1YT F3  F3  F 0 1 N N N 4.101  -38.705 45.861 -2.852 1.084  -1.279 F3  1YT 3  
1YT F4  F4  F 0 1 N N N 2.465  -39.987 46.644 -2.723 3.359  -1.122 F4  1YT 4  
1YT C5  C5  C 0 1 N N R 4.453  -39.953 47.899 -4.199 2.194  0.357  C5  1YT 5  
1YT O7  O7  O 0 1 N N N 4.024  -41.182 48.529 -5.073 1.066  0.441  O7  1YT 6  
1YT C8  C8  C 0 1 Y N N 4.974  -42.065 49.034 -4.510 -0.128 0.767  C8  1YT 7  
1YT C9  C9  C 0 1 Y N N 4.808  -42.565 50.348 -5.280 -1.288 0.761  C9  1YT 8  
1YT C10 C10 C 0 1 Y N N 5.771  -43.457 50.879 -4.699 -2.504 1.095  C10 1YT 9  
1YT C11 C11 C 0 1 Y N N 6.890  -43.849 50.106 -3.359 -2.560 1.434  C11 1YT 10 
1YT C13 C13 C 0 1 Y N N 7.054  -43.343 48.787 -2.596 -1.407 1.440  C13 1YT 11 
1YT C14 C14 C 0 1 Y N N 6.091  -42.456 48.258 -3.166 -0.194 1.102  C14 1YT 12 
1YT C16 C16 C 0 1 N N N 8.268  -43.722 47.923 -1.136 -1.474 1.810  C16 1YT 13 
1YT C19 C19 C 0 1 N N S 9.582  -43.030 48.438 -0.301 -1.715 0.551  C19 1YT 14 
1YT C21 C21 C 0 1 N N S 10.858 -43.307 47.582 1.181  -1.646 0.905  C21 1YT 15 
1YT C23 C23 C 0 1 N N R 12.155 -42.765 48.266 2.037  -1.614 -0.357 C23 1YT 16 
1YT C25 C25 C 0 1 N N N 12.118 -41.240 48.586 1.998  -2.980 -1.050 C25 1YT 17 
1YT S28 S28 S 0 1 N N R 10.719 -40.784 49.607 0.292  -3.324 -1.571 S28 1YT 18 
1YT C29 C29 C 0 1 N N N 9.400  -41.481 48.615 -0.637 -3.092 -0.026 C29 1YT 19 
1YT O32 O32 O 0 1 N N N 10.736 -41.601 50.876 -0.119 -2.351 -2.521 O32 1YT 20 
1YT N33 N33 N 0 1 N N N 13.364 -43.028 47.431 3.424  -1.289 0.002  N33 1YT 21 
1YT C35 C35 C 0 1 N N N 14.752 -42.876 47.962 4.132  -0.678 -1.131 C35 1YT 22 
1YT C38 C38 C 0 1 Y N N 14.912 -43.679 49.268 5.548  -0.359 -0.726 C38 1YT 23 
1YT C39 C39 C 0 1 Y N N 14.860 -45.091 49.235 5.847  0.869  -0.168 C39 1YT 24 
1YT C41 C41 C 0 1 Y N N 14.996 -45.897 50.403 7.146  1.161  0.204  C41 1YT 25 
1YT C42 C42 C 0 1 Y N N 15.185 -45.190 51.631 8.146  0.225  0.018  C42 1YT 26 
1YT C44 C44 C 0 1 Y N N 15.243 -43.776 51.691 7.846  -1.004 -0.539 C44 1YT 27 
1YT C46 C46 C 0 1 Y N N 15.103 -43.014 50.506 6.547  -1.298 -0.907 C46 1YT 28 
1YT C48 C48 C 0 1 N N N 14.926 -47.465 50.310 7.473  2.501  0.811  C48 1YT 29 
1YT C49 C49 C 0 1 N N N 15.867 -47.965 49.172 7.113  3.611  -0.178 C49 1YT 30 
1YT C53 C53 C 0 1 N N N 15.339 -48.230 51.619 6.669  2.687  2.100  C53 1YT 31 
1YT C57 C57 C 0 1 N N N 13.473 -47.945 49.981 8.968  2.567  1.129  C57 1YT 32 
1YT O61 O61 O 0 1 N N N 11.074 -44.712 47.360 1.428  -0.465 1.670  O61 1YT 33 
1YT F63 F63 F 0 1 N N N 5.622  -43.923 52.114 -5.443 -3.632 1.091  F63 1YT 34 
1YT N64 N64 N 0 1 N N N 3.736  -42.189 51.086 -6.637 -1.227 0.418  N64 1YT 35 
1YT C67 C67 C 0 1 N N N 4.120  -38.706 48.768 -4.994 3.475  0.619  C67 1YT 36 
1YT O70 O70 O 0 1 N N N 4.737  -38.859 50.059 -5.953 3.662  -0.424 O70 1YT 37 
1YT C71 C71 C 0 1 N N N 4.641  -37.683 50.887 -6.753 4.837  -0.274 C71 1YT 38 
1YT H1  H1  H 0 1 N N N 5.544  -39.982 47.762 -3.409 2.098  1.102  H1  1YT 39 
1YT H2  H2  H 0 1 N N N 7.619  -44.532 50.517 -2.908 -3.507 1.693  H2  1YT 40 
1YT H3  H3  H 0 1 N N N 6.208  -42.074 47.255 -2.567 0.704  1.108  H3  1YT 41 
1YT H4  H4  H 0 1 N N N 8.081  -43.406 46.886 -0.835 -0.533 2.271  H4  1YT 42 
1YT H5  H5  H 0 1 N N N 8.403  -44.813 47.955 -0.977 -2.291 2.513  H5  1YT 43 
1YT H6  H6  H 0 1 N N N 9.779  -43.439 49.440 -0.531 -0.947 -0.188 H6  1YT 44 
1YT H7  H7  H 0 1 N N N 10.741 -42.793 46.617 1.449  -2.520 1.499  H7  1YT 45 
1YT H8  H8  H 0 1 N N N 12.272 -43.300 49.220 1.653  -0.853 -1.036 H8  1YT 46 
1YT H9  H9  H 0 1 N N N 13.043 -40.969 49.115 2.651  -2.965 -1.922 H9  1YT 47 
1YT H10 H10 H 0 1 N N N 12.060 -40.683 47.639 2.330  -3.751 -0.355 H10 1YT 48 
1YT H11 H11 H 0 1 N N N 9.405  -41.003 47.624 -0.356 -3.866 0.688  H11 1YT 49 
1YT H12 H12 H 0 1 N N N 8.437  -41.287 49.110 -1.706 -3.152 -0.230 H12 1YT 50 
1YT H14 H14 H 0 1 N N N 13.298 -42.414 46.645 3.913  -2.107 0.335  H14 1YT 51 
1YT H16 H16 H 0 1 N N N 15.469 -43.248 47.216 4.142  -1.373 -1.971 H16 1YT 52 
1YT H17 H17 H 0 1 N N N 14.950 -41.813 48.162 3.623  0.240  -1.425 H17 1YT 53 
1YT H18 H18 H 0 1 N N N 14.711 -45.580 48.284 5.066  1.601  -0.023 H18 1YT 54 
1YT H19 H19 H 0 1 N N N 15.287 -45.754 52.546 9.161  0.454  0.308  H19 1YT 55 
1YT H20 H20 H 0 1 N N N 15.394 -43.280 52.639 8.627  -1.736 -0.685 H20 1YT 56 
1YT H21 H21 H 0 1 N N N 15.141 -41.935 50.544 6.312  -2.260 -1.339 H21 1YT 57 
1YT H22 H22 H 0 1 N N N 16.898 -47.641 49.379 6.048  3.565  -0.405 H22 1YT 58 
1YT H23 H23 H 0 1 N N N 15.831 -49.063 49.123 7.349  4.581  0.261  H23 1YT 59 
1YT H24 H24 H 0 1 N N N 15.536 -47.544 48.211 7.685  3.479  -1.096 H24 1YT 60 
1YT H25 H25 H 0 1 N N N 14.697 -47.906 52.452 6.925  1.896  2.805  H25 1YT 61 
1YT H26 H26 H 0 1 N N N 15.220 -49.312 51.464 6.905  3.656  2.539  H26 1YT 62 
1YT H27 H27 H 0 1 N N N 16.389 -48.007 51.858 5.604  2.640  1.873  H27 1YT 63 
1YT H28 H28 H 0 1 N N N 12.786 -47.605 50.770 9.541  2.435  0.211  H28 1YT 64 
1YT H29 H29 H 0 1 N N N 13.158 -47.524 49.015 9.204  3.536  1.568  H29 1YT 65 
1YT H30 H30 H 0 1 N N N 13.453 -49.043 49.926 9.224  1.776  1.834  H30 1YT 66 
1YT H31 H31 H 0 1 N N N 10.308 -45.089 46.943 2.348  -0.361 1.949  H31 1YT 67 
1YT H32 H32 H 0 1 N N N 3.775  -42.632 51.982 -7.042 -0.377 0.185  H32 1YT 68 
1YT H33 H33 H 0 1 N N N 3.745  -41.196 51.205 -7.173 -2.036 0.414  H33 1YT 69 
1YT H34 H34 H 0 1 N N N 4.508  -37.801 48.278 -5.508 3.394  1.576  H34 1YT 70 
1YT H35 H35 H 0 1 N N N 3.030  -38.620 48.888 -4.313 4.326  0.643  H35 1YT 71 
1YT H36 H36 H 0 1 N N N 5.132  -37.873 51.853 -7.304 4.784  0.665  H36 1YT 72 
1YT H37 H37 H 0 1 N N N 5.136  -36.839 50.384 -6.109 5.716  -0.269 H37 1YT 73 
1YT H38 H38 H 0 1 N N N 3.582  -37.439 51.056 -7.455 4.906  -1.104 H38 1YT 74 
# 
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 
1YT F1  C2  SING N N 1  
1YT F3  C2  SING N N 2  
1YT C2  F4  SING N N 3  
1YT C2  C5  SING N N 4  
1YT O61 C21 SING N N 5  
1YT N33 C35 SING N N 6  
1YT N33 C23 SING N N 7  
1YT C21 C23 SING N N 8  
1YT C21 C19 SING N N 9  
1YT C5  O7  SING N N 10 
1YT C5  C67 SING N N 11 
1YT C16 C19 SING N N 12 
1YT C16 C13 SING N N 13 
1YT C35 C38 SING N N 14 
1YT C14 C13 DOUB Y N 15 
1YT C14 C8  SING Y N 16 
1YT C23 C25 SING N N 17 
1YT C19 C29 SING N N 18 
1YT O7  C8  SING N N 19 
1YT C25 S28 SING N N 20 
1YT C29 S28 SING N N 21 
1YT C67 O70 SING N N 22 
1YT C13 C11 SING Y N 23 
1YT C8  C9  DOUB Y N 24 
1YT C49 C48 SING N N 25 
1YT C39 C38 DOUB Y N 26 
1YT C39 C41 SING Y N 27 
1YT C38 C46 SING Y N 28 
1YT S28 O32 DOUB N N 29 
1YT C57 C48 SING N N 30 
1YT O70 C71 SING N N 31 
1YT C11 C10 DOUB Y N 32 
1YT C48 C41 SING N N 33 
1YT C48 C53 SING N N 34 
1YT C9  C10 SING Y N 35 
1YT C9  N64 SING N N 36 
1YT C41 C42 DOUB Y N 37 
1YT C46 C44 DOUB Y N 38 
1YT C10 F63 SING N N 39 
1YT C42 C44 SING Y N 40 
1YT C5  H1  SING N N 41 
1YT C11 H2  SING N N 42 
1YT C14 H3  SING N N 43 
1YT C16 H4  SING N N 44 
1YT C16 H5  SING N N 45 
1YT C19 H6  SING N N 46 
1YT C21 H7  SING N N 47 
1YT C23 H8  SING N N 48 
1YT C25 H9  SING N N 49 
1YT C25 H10 SING N N 50 
1YT C29 H11 SING N N 51 
1YT C29 H12 SING N N 52 
1YT N33 H14 SING N N 53 
1YT C35 H16 SING N N 54 
1YT C35 H17 SING N N 55 
1YT C39 H18 SING N N 56 
1YT C42 H19 SING N N 57 
1YT C44 H20 SING N N 58 
1YT C46 H21 SING N N 59 
1YT C49 H22 SING N N 60 
1YT C49 H23 SING N N 61 
1YT C49 H24 SING N N 62 
1YT C53 H25 SING N N 63 
1YT C53 H26 SING N N 64 
1YT C53 H27 SING N N 65 
1YT C57 H28 SING N N 66 
1YT C57 H29 SING N N 67 
1YT C57 H30 SING N N 68 
1YT O61 H31 SING N N 69 
1YT N64 H32 SING N N 70 
1YT N64 H33 SING N N 71 
1YT C67 H34 SING N N 72 
1YT C67 H35 SING N N 73 
1YT C71 H36 SING N N 74 
1YT C71 H37 SING N N 75 
1YT C71 H38 SING N N 76 
# 
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 
1YT 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)COC)c3" 
1YT InChI            InChI                1.03  
"InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1" 
1YT InChIKey         InChI                1.03  FIUDDEQHPBHZBI-XPLIUGCLSA-N 
1YT SMILES_CANONICAL CACTVS               3.385 "COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F" 
1YT SMILES           CACTVS               3.385 "COC[CH](Oc1cc(C[CH]2C[S](=O)C[CH](NCc3cccc(c3)C(C)(C)C)[CH]2O)cc(F)c1N)C(F)(F)F" 
1YT 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)O[C@H](COC)C(F)(F)F" 
1YT SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(C2O)Cc3cc(c(c(c3)F)N)OC(COC)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 
1YT "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide"                
1YT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,3S,4S,5R)-3-[[4-azanyl-3-fluoranyl-5-[(2R)-1,1,1-tris(fluoranyl)-3-methoxy-propan-2-yl]oxy-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 
1YT "Create component" 2013-08-07 RCSB 
1YT "Initial release"  2013-08-28 RCSB 
# 
