data_HRK # _chem_comp.id HRK _chem_comp.name "(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N3 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-01 _chem_comp.pdbx_modified_date 2019-07-05 _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 485.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRK _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 6QLS _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 HRK C02 C1 C 0 1 N N R -18.349 6.860 -0.865 1.375 2.123 -0.786 C02 HRK 1 HRK C03 C2 C 0 1 N N R -19.837 6.718 -1.133 -0.124 2.321 -1.025 C03 HRK 2 HRK C04 C3 C 0 1 N N N -20.446 5.594 -0.306 -0.337 3.062 -2.347 C04 HRK 3 HRK C07 C4 C 0 1 N N S -20.055 9.066 -1.508 -0.653 0.279 0.116 C07 HRK 4 HRK C09 C5 C 0 1 N N S -22.728 9.981 -1.266 -3.266 -0.767 -0.256 C09 HRK 5 HRK C10 C6 C 0 1 N N R -23.657 10.360 -0.093 -4.142 -1.986 -0.559 C10 HRK 6 HRK C12 C7 C 0 1 N N S -25.106 10.033 -0.450 -5.606 -1.544 -0.644 C12 HRK 7 HRK C14 C8 C 0 1 N N S -25.493 10.676 -1.868 -5.999 -0.858 0.668 C14 HRK 8 HRK C16 C9 C 0 1 N N R -24.476 10.191 -2.895 -5.051 0.317 0.924 C16 HRK 9 HRK C17 C10 C 0 1 N N N -24.717 10.725 -4.335 -5.399 0.971 2.263 C17 HRK 10 HRK C20 C11 C 0 1 N N R -18.590 9.365 -1.304 0.827 -0.001 0.402 C20 HRK 11 HRK C22 C12 C 0 1 N N S -17.821 8.066 -1.670 1.579 1.329 0.508 C22 HRK 12 HRK C24 C13 C 0 1 Y N N -15.686 8.485 -0.255 3.707 0.049 0.165 C24 HRK 13 HRK C25 C14 C 0 1 Y N N -14.300 8.436 -0.635 4.991 0.197 0.603 C25 HRK 14 HRK C26 C15 C 0 1 Y N N -13.128 8.621 0.174 6.149 -0.675 0.282 C26 HRK 15 HRK C27 C16 C 0 1 Y N N -13.189 8.538 1.547 7.406 -0.391 0.811 C27 HRK 16 HRK C28 C17 C 0 1 Y N N -12.078 8.689 2.359 8.479 -1.204 0.508 C28 HRK 17 HRK C29 C18 C 0 1 Y N N -10.842 8.907 1.786 8.308 -2.300 -0.318 C29 HRK 18 HRK C30 C19 C 0 1 Y N N -10.736 8.962 0.403 7.062 -2.587 -0.845 C30 HRK 19 HRK C31 C20 C 0 1 Y N N -11.877 8.823 -0.382 5.981 -1.783 -0.545 C31 HRK 20 HRK N23 N1 N 0 1 Y N N -16.392 8.179 -1.476 3.007 1.071 0.705 N23 HRK 21 HRK N32 N2 N 0 1 Y N N -14.333 8.099 -2.004 4.996 1.291 1.385 N32 HRK 22 HRK N33 N3 N 0 1 Y N N -15.520 7.946 -2.453 3.807 1.780 1.421 N33 HRK 23 HRK O01 O1 O 0 1 N N N -18.095 7.112 0.513 1.942 1.403 -1.882 O01 HRK 24 HRK O05 O2 O 0 1 N N N -21.832 5.479 -0.603 -1.727 3.349 -2.513 O05 HRK 25 HRK O06 O3 O 0 1 N N N -20.481 7.937 -0.785 -0.768 1.047 -1.083 O06 HRK 26 HRK O11 O4 O 0 1 N N N -23.271 9.701 1.098 -3.744 -2.562 -1.804 O11 HRK 27 HRK O13 O5 O 0 1 N N N -25.956 10.599 0.540 -6.439 -2.686 -0.854 O13 HRK 28 HRK O15 O6 O 0 1 N N N -26.777 10.149 -2.223 -7.341 -0.379 0.573 O15 HRK 29 HRK O18 O7 O 0 1 N N N -24.749 12.141 -4.242 -4.592 2.135 2.448 O18 HRK 30 HRK O19 O8 O 0 1 N N N -23.178 10.535 -2.491 -3.704 -0.158 0.961 O19 HRK 31 HRK O21 O9 O 0 1 N N N -18.193 10.369 -2.233 0.949 -0.719 1.632 O21 HRK 32 HRK S08 S1 S 0 1 N N N -21.029 10.486 -0.947 -1.539 -1.292 -0.082 S08 HRK 33 HRK H021 H1 H 0 0 N N N -17.829 5.950 -1.198 1.861 3.095 -0.698 H021 HRK 34 HRK H031 H2 H 0 0 N N N -19.988 6.498 -2.200 -0.548 2.905 -0.208 H031 HRK 35 HRK H042 H3 H 0 0 N N N -19.940 4.647 -0.547 0.228 3.994 -2.336 H042 HRK 36 HRK H041 H4 H 0 0 N N N -20.318 5.816 0.764 0.007 2.438 -3.172 H041 HRK 37 HRK H071 H5 H 0 0 N N N -20.264 8.953 -2.582 -1.084 0.837 0.947 H071 HRK 38 HRK H091 H6 H 0 0 N N N -22.700 8.884 -1.340 -3.348 -0.049 -1.072 H091 HRK 39 HRK H101 H7 H 0 0 N N N -23.583 11.448 0.053 -4.029 -2.723 0.236 H101 HRK 40 HRK H121 H8 H 0 0 N N N -25.236 8.942 -0.510 -5.729 -0.846 -1.473 H121 HRK 41 HRK H141 H9 H 0 0 N N N -25.492 11.774 -1.797 -5.924 -1.572 1.488 H141 HRK 42 HRK H161 H10 H 0 0 N N N -24.555 9.095 -2.942 -5.156 1.049 0.123 H161 HRK 43 HRK H172 H11 H 0 0 N N N -25.674 10.348 -4.724 -6.451 1.253 2.267 H172 HRK 44 HRK H171 H12 H 0 0 N N N -23.900 10.407 -5.000 -5.209 0.265 3.072 H171 HRK 45 HRK H201 H13 H 0 0 N N N -18.386 9.653 -0.262 1.249 -0.594 -0.409 H201 HRK 46 HRK H221 H14 H 0 0 N N N -18.015 7.861 -2.733 1.192 1.902 1.352 H221 HRK 47 HRK H241 H15 H 0 0 N N N -16.102 8.701 0.718 3.328 -0.726 -0.486 H241 HRK 48 HRK H271 H16 H 0 0 N N N -14.145 8.347 2.011 7.541 0.465 1.455 H271 HRK 49 HRK H281 H17 H 0 0 N N N -12.178 8.637 3.433 9.454 -0.984 0.917 H281 HRK 50 HRK H291 H18 H 0 0 N N N -9.967 9.033 2.406 9.151 -2.934 -0.552 H291 HRK 51 HRK H301 H19 H 0 0 N N N -9.773 9.112 -0.062 6.934 -3.444 -1.490 H301 HRK 52 HRK H311 H20 H 0 0 N N N -11.783 8.874 -1.457 5.008 -2.011 -0.954 H311 HRK 53 HRK H011 H21 H 0 0 N N N -18.411 6.382 1.032 1.847 1.847 -2.736 H011 HRK 54 HRK H051 H22 H 0 0 N N N -22.210 4.777 -0.086 -1.936 3.819 -3.332 H051 HRK 55 HRK H111 H23 H 0 0 N N N -23.857 9.951 1.803 -2.824 -2.860 -1.823 H111 HRK 56 HRK H131 H24 H 0 0 N N N -25.743 10.231 1.389 -6.241 -3.174 -1.666 H131 HRK 57 HRK H151 H25 H 0 0 N N N -27.425 10.441 -1.593 -7.996 -1.071 0.407 H151 HRK 58 HRK H181 H26 H 0 0 N N N -24.895 12.512 -5.104 -4.759 2.602 3.278 H181 HRK 59 HRK H211 H27 H 0 0 N N N -18.647 11.180 -2.037 0.491 -1.571 1.636 H211 HRK 60 # # 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 HRK C17 O18 SING N N 1 HRK C17 C16 SING N N 2 HRK C16 O19 SING N N 3 HRK C16 C14 SING N N 4 HRK O19 C09 SING N N 5 HRK N33 N32 DOUB Y N 6 HRK N33 N23 SING Y N 7 HRK O21 C20 SING N N 8 HRK O15 C14 SING N N 9 HRK N32 C25 SING Y N 10 HRK C14 C12 SING N N 11 HRK C22 N23 SING N N 12 HRK C22 C20 SING N N 13 HRK C22 C02 SING N N 14 HRK C07 C20 SING N N 15 HRK C07 S08 SING N N 16 HRK C07 O06 SING N N 17 HRK N23 C24 SING Y N 18 HRK C09 S08 SING N N 19 HRK C09 C10 SING N N 20 HRK C03 C02 SING N N 21 HRK C03 O06 SING N N 22 HRK C03 C04 SING N N 23 HRK C02 O01 SING N N 24 HRK C25 C24 DOUB Y N 25 HRK C25 C26 SING N N 26 HRK O05 C04 SING N N 27 HRK C12 C10 SING N N 28 HRK C12 O13 SING N N 29 HRK C31 C26 DOUB Y N 30 HRK C31 C30 SING Y N 31 HRK C10 O11 SING N N 32 HRK C26 C27 SING Y N 33 HRK C30 C29 DOUB Y N 34 HRK C27 C28 DOUB Y N 35 HRK C29 C28 SING Y N 36 HRK C02 H021 SING N N 37 HRK C03 H031 SING N N 38 HRK C04 H042 SING N N 39 HRK C04 H041 SING N N 40 HRK C07 H071 SING N N 41 HRK C09 H091 SING N N 42 HRK C10 H101 SING N N 43 HRK C12 H121 SING N N 44 HRK C14 H141 SING N N 45 HRK C16 H161 SING N N 46 HRK C17 H172 SING N N 47 HRK C17 H171 SING N N 48 HRK C20 H201 SING N N 49 HRK C22 H221 SING N N 50 HRK C24 H241 SING N N 51 HRK C27 H271 SING N N 52 HRK C28 H281 SING N N 53 HRK C29 H291 SING N N 54 HRK C30 H301 SING N N 55 HRK C31 H311 SING N N 56 HRK O01 H011 SING N N 57 HRK O05 H051 SING N N 58 HRK O11 H111 SING N N 59 HRK O13 H131 SING N N 60 HRK O15 H151 SING N N 61 HRK O18 H181 SING N N 62 HRK O21 H211 SING N N 63 # # 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 HRK InChI InChI 1.03 "InChI=1S/C20H27N3O9S/c24-7-11-14(26)13(23-6-10(21-22-23)9-4-2-1-3-5-9)16(28)19(31-11)33-20-18(30)17(29)15(27)12(8-25)32-20/h1-6,11-20,24-30H,7-8H2/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1" HRK InChIKey InChI 1.03 OARGKFGHNLEIQR-CPMKIQJPSA-N HRK SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O" HRK SMILES CACTVS 3.385 "OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccccc4)[CH](O)[CH](O)[CH]1O" HRK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O" HRK SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O" # _pdbx_chem_comp_identifier.comp_id HRK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HRK "Create component" 2019-02-01 RCSB HRK "Initial release" 2019-07-10 RCSB ##