data_H5T
# 
_chem_comp.id                                    H5T 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 F4 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                     2018-11-16 
_chem_comp.pdbx_modified_date                    2019-01-18 
_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                        501.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H5T 
_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        6I75 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
H5T C10  C1  C 0 1 N N N -19.480 6.267  -0.469 3.014  -2.705 -2.063 C10  H5T 1  
H5T C17  C2  C 0 1 Y N N -13.216 8.640  -1.877 -2.882 -0.799 0.573  C17  H5T 2  
H5T C21  C3  C 0 1 Y N N -10.521 9.221  0.758  -6.530 0.082  0.280  C21  H5T 3  
H5T C01  C4  C 0 1 N N N -25.208 9.657  -5.607 9.351  0.826  0.248  C01  H5T 4  
H5T C02  C5  C 0 1 Y N N -23.945 9.912  -4.784 7.859  1.037  0.296  C02  H5T 5  
H5T C03  C6  C 0 1 Y N N -23.216 8.873  -4.184 7.342  2.319  0.275  C03  H5T 6  
H5T C04  C7  C 0 1 Y N N -22.061 9.157  -3.412 5.976  2.516  0.318  C04  H5T 7  
H5T C05  C8  C 0 1 Y N N -21.584 10.480 -3.296 5.120  1.423  0.382  C05  H5T 8  
H5T C07  C9  C 0 1 N N S -19.045 9.218  -2.408 2.728  -0.023 0.513  C07  H5T 9  
H5T C09  C10 C 0 1 N N R -18.874 7.115  -1.506 2.598  -2.066 -0.737 C09  H5T 10 
H5T C12  C11 C 0 1 N N R -17.322 7.230  -1.360 1.073  -2.105 -0.607 C12  H5T 11 
H5T C14  C12 C 0 1 N N S -16.822 8.211  -2.437 0.661  -1.411 0.695  C14  H5T 12 
H5T C16  C13 C 0 1 Y N N -14.529 8.795  -1.443 -1.608 -0.445 0.234  C16  H5T 13 
H5T C18  C14 C 0 1 Y N N -11.930 8.977  -1.231 -4.132 -0.090 0.201  C18  H5T 14 
H5T C19  C15 C 0 1 Y N N -11.700 8.929  0.089  -5.366 -0.581 0.628  C19  H5T 15 
H5T C23  C16 C 0 1 Y N N -9.366  9.520  0.009  -6.471 1.230  -0.498 C23  H5T 16 
H5T C25  C17 C 0 1 Y N N -9.549  9.562  -1.378 -5.244 1.721  -0.925 C25  H5T 17 
H5T C27  C18 C 0 1 Y N N -10.800 9.236  -1.932 -4.076 1.067  -0.575 C27  H5T 18 
H5T C31  C19 C 0 1 N N R -17.542 9.510  -2.341 1.208  0.020  0.693  C31  H5T 19 
H5T C33  C20 C 0 1 Y N N -22.288 11.507 -3.872 5.643  0.136  0.403  C33  H5T 20 
H5T C34  C21 C 0 1 Y N N -23.435 11.219 -4.604 7.010  -0.054 0.354  C34  H5T 21 
H5T F20  F1  F 0 1 N N N -12.761 8.604  0.768  -5.425 -1.701 1.381  F20  H5T 22 
H5T F22  F2  F 0 1 N N N -10.457 9.131  2.080  -7.726 -0.393 0.693  F22  H5T 23 
H5T F26  F3  F 0 1 N N N -8.516  9.872  -2.164 -5.190 2.839  -1.681 F26  H5T 24 
H5T F28  F4  F 0 1 N N N -10.974 9.281  -3.246 -2.882 1.545  -0.990 F28  H5T 25 
H5T N15  N1  N 0 1 Y N N -15.391 8.291  -2.381 -0.800 -1.377 0.791  N15  H5T 26 
H5T N29  N2  N 0 1 Y N N -13.363 8.039  -3.176 -2.776 -1.921 1.306  N29  H5T 27 
H5T N30  N3  N 0 1 Y N N -14.636 7.892  -3.466 -1.533 -2.228 1.418  N30  H5T 28 
H5T O08  O1  O 0 1 N N N -19.453 8.367  -1.391 3.043  -0.709 -0.701 O08  H5T 29 
H5T O11  O2  O 0 1 N N N -20.825 6.025  -0.660 4.440  -2.773 -2.133 O11  H5T 30 
H5T O13  O3  O 0 1 N N N -17.004 7.724  -0.082 0.482  -1.427 -1.717 O13  H5T 31 
H5T O24  O4  O 0 1 N N N -8.146  9.781  0.577  -7.617 1.876  -0.843 O24  H5T 32 
H5T O32  O5  O 0 1 N N N -17.174 10.347 -3.437 0.892  0.654  1.934  O32  H5T 33 
H5T S06  S1  S 0 1 N N N -20.090 10.810 -2.374 3.377  1.669  0.438  S06  H5T 34 
H5T H102 H1  H 0 0 N N N -18.952 5.302  -0.459 2.599  -3.710 -2.129 H102 H5T 35 
H5T H101 H2  H 0 0 N N N -19.352 6.765  0.504  2.638  -2.102 -2.890 H101 H5T 36 
H5T H012 H3  H 0 0 N N N -24.934 9.496  -6.660 9.674  0.749  -0.790 H012 H5T 37 
H5T H011 H4  H 0 0 N N N -25.722 8.764  -5.222 9.852  1.670  0.723  H011 H5T 38 
H5T H013 H5  H 0 0 N N N -25.877 10.527 -5.531 9.605  -0.092 0.778  H013 H5T 39 
H5T H031 H6  H 0 0 N N N -23.537 7.850  -4.311 8.008  3.168  0.225  H031 H5T 40 
H5T H041 H7  H 0 0 N N N -21.542 8.354  -2.909 5.574  3.518  0.303  H041 H5T 41 
H5T H071 H8  H 0 0 N N N -19.262 8.767  -3.388 3.179  -0.548 1.355  H071 H5T 42 
H5T H091 H9  H 0 0 N N N -19.090 6.684  -2.495 3.047  -2.618 0.089  H091 H5T 43 
H5T H121 H10 H 0 0 N N N -16.871 6.241  -1.530 0.735  -3.141 -0.591 H121 H5T 44 
H5T H141 H11 H 0 0 N N N -17.091 7.768  -3.407 1.070  -1.956 1.546  H141 H5T 45 
H5T H161 H12 H 0 0 N N N -14.824 9.245  -0.507 -1.306 0.407  -0.358 H161 H5T 46 
H5T H311 H13 H 0 0 N N N -17.309 9.997  -1.383 0.760  0.580  -0.128 H311 H5T 47 
H5T H331 H14 H 0 0 N N N -21.955 12.528 -3.758 4.981  -0.716 0.453  H331 H5T 48 
H5T H341 H15 H 0 0 N N N -23.967 12.040 -5.061 7.417  -1.054 0.365  H341 H5T 49 
H5T H111 H16 H 0 0 N N N -21.151 5.474  0.042  4.775  -3.167 -2.950 H111 H5T 50 
H5T H131 H17 H 0 0 N N N -17.314 7.116  0.579  0.705  -1.811 -2.577 H131 H5T 51 
H5T H241 H18 H 0 0 N N N -8.213  9.706  1.522  -7.891 2.555  -0.212 H241 H5T 52 
H5T H321 H19 H 0 0 N N N -17.635 11.175 -3.373 1.213  1.563  2.004  H321 H5T 53 
# 
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 
H5T C01 C02  SING N N 1  
H5T C02 C34  DOUB Y N 2  
H5T C02 C03  SING Y N 3  
H5T C34 C33  SING Y N 4  
H5T C03 C04  DOUB Y N 5  
H5T C33 C05  DOUB Y N 6  
H5T N30 N29  DOUB Y N 7  
H5T N30 N15  SING Y N 8  
H5T O32 C31  SING N N 9  
H5T C04 C05  SING Y N 10 
H5T C05 S06  SING N N 11 
H5T F28 C27  SING N N 12 
H5T N29 C17  SING Y N 13 
H5T C14 N15  SING N N 14 
H5T C14 C31  SING N N 15 
H5T C14 C12  SING N N 16 
H5T C07 S06  SING N N 17 
H5T C07 C31  SING N N 18 
H5T C07 O08  SING N N 19 
H5T N15 C16  SING Y N 20 
H5T F26 C25  SING N N 21 
H5T C27 C25  DOUB Y N 22 
H5T C27 C18  SING Y N 23 
H5T C17 C16  DOUB Y N 24 
H5T C17 C18  SING N N 25 
H5T C09 O08  SING N N 26 
H5T C09 C12  SING N N 27 
H5T C09 C10  SING N N 28 
H5T C25 C23  SING Y N 29 
H5T C12 O13  SING N N 30 
H5T C18 C19  DOUB Y N 31 
H5T O11 C10  SING N N 32 
H5T C23 O24  SING N N 33 
H5T C23 C21  DOUB Y N 34 
H5T C19 C21  SING Y N 35 
H5T C19 F20  SING N N 36 
H5T C21 F22  SING N N 37 
H5T C10 H102 SING N N 38 
H5T C10 H101 SING N N 39 
H5T C01 H012 SING N N 40 
H5T C01 H011 SING N N 41 
H5T C01 H013 SING N N 42 
H5T C03 H031 SING N N 43 
H5T C04 H041 SING N N 44 
H5T C07 H071 SING N N 45 
H5T C09 H091 SING N N 46 
H5T C12 H121 SING N N 47 
H5T C14 H141 SING N N 48 
H5T C16 H161 SING N N 49 
H5T C31 H311 SING N N 50 
H5T C33 H331 SING N N 51 
H5T C34 H341 SING N N 52 
H5T O11 H111 SING N N 53 
H5T O13 H131 SING N N 54 
H5T O24 H241 SING N N 55 
H5T O32 H321 SING N N 56 
# 
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 
H5T InChI            InChI                1.03  "InChI=1S/C21H19F4N3O5S/c1-8-2-4-9(5-3-8)34-21-20(32)17(18(30)11(7-29)33-21)28-6-10(26-27-28)12-13(22)15(24)19(31)16(25)14(12)23/h2-6,11,17-18,20-21,29-32H,7H2,1H3/t11-,17+,18+,20-,21+/m1/s1" 
H5T InChIKey         InChI                1.03  YUHMRDWNRFZOAN-KKJIBFDYSA-N                                                                                                                                                                     
H5T SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4c(F)c(F)c(O)c(F)c4F)cc1"                                                                                                            
H5T SMILES           CACTVS               3.385 "Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(O)c(F)c4F)cc1"                                                                                                                   
H5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)O)F)F)O"                                                                                                           
H5T SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)O)F)F)O"                                                                                                                                
# 
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 
H5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
H5T "Create component" 2018-11-16 EBI  
H5T "Initial release"  2019-01-23 RCSB 
# 
