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 #