data_9SK # _chem_comp.id 9SK _chem_comp.name ;5,6-bis(fluoranyl)-3-[[(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-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 F5 N3 O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-07 _chem_comp.pdbx_modified_date 2018-05-18 _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 733.614 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9SK _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 5ODY _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 9SK C10 C1 C 0 1 N N S -23.981 10.444 -0.562 -3.634 1.506 -0.153 C10 9SK 1 9SK C13 C2 C 0 1 N N R -23.594 10.587 -3.045 -2.396 3.321 1.033 C13 9SK 2 9SK C17 C3 C 0 1 N N S -21.730 10.427 -1.638 -1.145 1.536 0.032 C17 9SK 3 9SK C21 C4 C 0 1 N N R -19.001 7.087 -1.512 2.736 3.263 -1.366 C21 9SK 4 9SK C22 C5 C 0 1 N N N -19.615 6.033 -0.606 2.661 3.800 -2.796 C22 9SK 5 9SK C24 C6 C 0 1 N N R -17.461 7.156 -1.306 4.111 2.633 -1.128 C24 9SK 6 9SK C26 C7 C 0 1 N N S -16.917 8.335 -2.201 4.157 2.045 0.285 C26 9SK 7 9SK C28 C8 C 0 1 Y N N -14.738 8.707 -1.003 5.735 0.100 0.145 C28 9SK 8 9SK C02 C9 C 0 1 N N N -27.314 12.268 1.262 -7.057 -1.188 -2.421 C02 9SK 9 9SK C04 C10 C 0 1 Y N N -28.091 12.900 3.421 -8.717 -2.246 -1.138 C04 9SK 10 9SK C05 C11 C 0 1 Y N N -27.417 11.796 3.961 -8.162 -1.720 0.043 C05 9SK 11 9SK C06 C12 C 0 1 N N N -26.744 10.888 3.084 -6.974 -0.868 -0.049 C06 9SK 12 9SK C07 C13 C 0 1 N N N -26.703 11.059 1.744 -6.449 -0.628 -1.278 C07 9SK 13 9SK C08 C14 C 0 1 N N N -25.827 10.268 0.860 -5.221 0.234 -1.421 C08 9SK 14 9SK C11 C15 C 0 1 N N S -24.511 10.993 -1.894 -3.683 2.491 1.019 C11 9SK 15 9SK C14 C16 C 0 1 N N N -24.150 11.133 -4.376 -2.410 4.265 2.236 C14 9SK 16 9SK C19 C17 C 0 1 N N S -19.148 9.373 -2.018 1.686 1.724 0.145 C19 9SK 17 9SK C29 C18 C 0 1 Y N N -13.414 8.566 -1.412 7.030 -0.106 0.522 C29 9SK 18 9SK C30 C19 C 0 1 Y N N -12.220 8.774 -0.676 7.820 -1.352 0.354 C30 9SK 19 9SK C31 C20 C 0 1 Y N N -11.011 8.914 -1.334 9.141 -1.406 0.795 C31 9SK 20 9SK C32 C21 C 0 1 Y N N -9.838 9.094 -0.638 9.873 -2.568 0.637 C32 9SK 21 9SK C34 C22 C 0 1 Y N N -9.819 9.166 0.764 9.295 -3.678 0.040 C34 9SK 22 9SK C36 C23 C 0 1 Y N N -11.067 9.025 1.413 7.981 -3.627 -0.400 C36 9SK 23 9SK C38 C24 C 0 1 Y N N -12.224 8.817 0.701 7.241 -2.471 -0.240 C38 9SK 24 9SK C41 C25 C 0 1 N N R -17.643 9.632 -1.883 3.018 1.032 0.443 C41 9SK 25 9SK C43 C26 C 0 1 N N R -22.500 10.808 -0.393 -2.381 0.635 -0.022 C43 9SK 26 9SK C45 C27 C 0 1 Y N N -27.458 11.637 5.351 -8.746 -2.014 1.281 C45 9SK 27 9SK C47 C28 C 0 1 Y N N -28.120 12.530 6.187 -9.866 -2.820 1.332 C47 9SK 28 9SK C49 C29 C 0 1 Y N N -28.792 13.632 5.655 -10.409 -3.337 0.163 C49 9SK 29 9SK C50 C30 C 0 1 Y N N -28.778 13.817 4.271 -9.842 -3.054 -1.062 C50 9SK 30 9SK F33 F1 F 0 1 N N N -8.684 9.240 -1.268 11.154 -2.621 1.064 F33 9SK 31 9SK F35 F2 F 0 1 N N N -8.716 9.341 1.418 10.014 -4.812 -0.113 F35 9SK 32 9SK F37 F3 F 0 1 N N N -11.057 9.050 2.726 7.422 -4.711 -0.982 F37 9SK 33 9SK F46 F4 F 0 1 N N N -26.847 10.608 5.935 -8.217 -1.512 2.419 F46 9SK 34 9SK F48 F5 F 0 1 N N N -28.134 12.338 7.498 -10.435 -3.108 2.523 F48 9SK 35 9SK N27 N1 N 0 1 Y N N -15.515 8.362 -2.099 5.442 1.373 0.495 N27 9SK 36 9SK N39 N2 N 0 1 Y N N -13.474 8.141 -2.730 7.448 1.046 1.077 N39 9SK 37 9SK N40 N3 N 0 1 Y N N -14.679 8.021 -3.105 6.483 1.895 1.043 N40 9SK 38 9SK O01 O1 O 0 1 N N N -27.224 12.687 0.103 -6.577 -0.965 -3.518 O01 9SK 39 9SK O03 O2 O 0 1 N N N -28.091 13.121 2.060 -8.148 -1.964 -2.330 O03 9SK 40 9SK O09 O3 O 0 1 N N N -24.657 10.926 0.535 -4.798 0.678 -0.130 O09 9SK 41 9SK O12 O4 O 0 1 N N N -24.545 12.409 -1.760 -3.797 1.768 2.246 O12 9SK 42 9SK O15 O5 O 0 1 N N N -23.407 10.638 -5.449 -1.266 5.120 2.184 O15 9SK 43 9SK O16 O6 O 0 1 N N N -22.303 10.995 -2.789 -1.269 2.447 1.125 O16 9SK 44 9SK O20 O7 O 0 1 N N N -19.566 8.316 -1.212 1.721 2.275 -1.173 O20 9SK 45 9SK O23 O8 O 0 1 N N N -20.984 5.966 -0.848 1.423 4.490 -2.982 O23 9SK 46 9SK O25 O9 O 0 1 N N N -17.184 7.497 0.033 4.332 1.594 -2.085 O25 9SK 47 9SK O42 O10 O 0 1 N N N -17.248 10.597 -2.861 3.007 0.530 1.781 O42 9SK 48 9SK O44 O11 O 0 1 N N N -21.984 10.152 0.754 -2.287 -0.239 -1.148 O44 9SK 49 9SK S18 S1 S 0 1 N N N -20.016 10.885 -1.505 0.338 0.516 0.259 S18 9SK 50 9SK H101 H1 H 0 0 N N N -24.056 9.347 -0.597 -3.597 2.059 -1.092 H101 9SK 51 9SK H131 H2 H 0 0 N N N -23.620 9.489 -3.111 -2.330 3.903 0.114 H131 9SK 52 9SK H211 H4 H 0 0 N N N -19.199 6.813 -2.559 2.585 4.081 -0.662 H211 9SK 53 9SK H222 H5 H 0 0 N N N -19.156 5.055 -0.814 3.489 4.486 -2.971 H222 9SK 54 9SK H221 H6 H 0 0 N N N -19.440 6.304 0.446 2.722 2.969 -3.500 H221 9SK 55 9SK H241 H7 H 0 0 N N N -16.992 6.207 -1.606 4.883 3.395 -1.231 H241 9SK 56 9SK H261 H8 H 0 0 N N N -17.178 8.074 -3.237 4.038 2.844 1.017 H261 9SK 57 9SK H281 H9 H 0 0 N N N -15.088 9.021 -0.031 5.079 -0.608 -0.340 H281 9SK 58 9SK H061 H10 H 0 0 N N N -26.247 10.029 3.511 -6.523 -0.448 0.838 H061 9SK 59 9SK H081 H11 H 0 0 N N N -25.571 9.327 1.370 -4.423 -0.346 -1.885 H081 9SK 60 9SK H082 H12 H 0 0 N N N -26.374 10.045 -0.068 -5.453 1.097 -2.044 H082 9SK 61 9SK H111 H13 H 0 0 N N N -25.520 10.594 -2.074 -4.541 3.153 0.904 H111 9SK 62 9SK H141 H14 H 0 0 N N N -25.199 10.822 -4.486 -3.317 4.870 2.213 H141 9SK 63 9SK H142 H15 H 0 0 N N N -24.092 12.231 -4.370 -2.386 3.681 3.156 H142 9SK 64 9SK H311 H17 H 0 0 N N N -10.988 8.881 -2.413 9.591 -0.542 1.259 H311 9SK 65 9SK H381 H18 H 0 0 N N N -13.155 8.685 1.232 6.216 -2.434 -0.578 H381 9SK 66 9SK H411 H19 H 0 0 N N N -17.404 9.965 -0.862 3.165 0.208 -0.255 H411 9SK 67 9SK H431 H20 H 0 0 N N N -22.428 11.898 -0.260 -2.442 0.045 0.893 H431 9SK 68 9SK H491 H21 H 0 0 N N N -29.311 14.326 6.299 -11.285 -3.967 0.214 H491 9SK 69 9SK H501 H22 H 0 0 N N N -29.293 14.663 3.840 -10.275 -3.462 -1.964 H501 9SK 70 9SK H121 H23 H 0 0 N N N -24.869 12.796 -2.565 -3.833 2.329 3.032 H121 9SK 71 9SK H151 H24 H 0 0 N N N -23.758 10.981 -6.263 -1.210 5.747 2.918 H151 9SK 72 9SK H231 H25 H 0 0 N N N -21.374 5.308 -0.284 1.307 4.858 -3.868 H231 9SK 73 9SK H251 H26 H 0 0 N N N -16.244 7.540 0.161 4.311 1.895 -3.004 H251 9SK 74 9SK H421 H27 H 0 0 N N N -17.687 11.422 -2.688 2.310 -0.117 1.952 H421 9SK 75 9SK H441 H28 H 0 0 N N N -21.067 10.375 0.861 -1.515 -0.822 -1.131 H441 9SK 76 9SK H171 H29 H 0 0 N N N -21.734 9.330 -1.724 -1.062 2.095 -0.900 H171 9SK 77 9SK H191 H30 H 0 0 N N N -19.404 9.208 -3.075 1.521 2.522 0.868 H191 9SK 78 # 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 9SK C10 C11 SING N N 1 9SK C10 C43 SING N N 2 9SK C10 O09 SING N N 3 9SK C13 C11 SING N N 4 9SK C13 C14 SING N N 5 9SK C13 O16 SING N N 6 9SK C17 C43 SING N N 7 9SK C17 O16 SING N N 8 9SK C17 S18 SING N N 9 9SK C21 C22 SING N N 10 9SK C21 C24 SING N N 11 9SK C21 O20 SING N N 12 9SK C22 O23 SING N N 13 9SK C24 C26 SING N N 14 9SK C24 O25 SING N N 15 9SK C26 C41 SING N N 16 9SK C26 N27 SING N N 17 9SK C28 C29 DOUB Y N 18 9SK C28 N27 SING Y N 19 9SK C02 C07 SING N N 20 9SK C02 O01 DOUB N N 21 9SK C02 O03 SING N N 22 9SK C04 C05 DOUB Y N 23 9SK C04 C50 SING Y N 24 9SK C04 O03 SING N N 25 9SK C05 C06 SING N N 26 9SK C05 C45 SING Y N 27 9SK C06 C07 DOUB N N 28 9SK C07 C08 SING N N 29 9SK C08 O09 SING N N 30 9SK C11 O12 SING N N 31 9SK C14 O15 SING N N 32 9SK C19 C41 SING N N 33 9SK C19 O20 SING N N 34 9SK C19 S18 SING N N 35 9SK C29 C30 SING N N 36 9SK C29 N39 SING Y N 37 9SK C30 C31 DOUB Y N 38 9SK C30 C38 SING Y N 39 9SK C31 C32 SING Y N 40 9SK C32 C34 DOUB Y N 41 9SK C32 F33 SING N N 42 9SK C34 C36 SING Y N 43 9SK C34 F35 SING N N 44 9SK C36 C38 DOUB Y N 45 9SK C36 F37 SING N N 46 9SK C41 O42 SING N N 47 9SK C43 O44 SING N N 48 9SK C45 C47 DOUB Y N 49 9SK C45 F46 SING N N 50 9SK C47 C49 SING Y N 51 9SK C47 F48 SING N N 52 9SK C49 C50 DOUB Y N 53 9SK N27 N40 SING Y N 54 9SK N39 N40 DOUB Y N 55 9SK C10 H101 SING N N 56 9SK C13 H131 SING N N 57 9SK C17 H171 SING N N 58 9SK C21 H211 SING N N 59 9SK C22 H222 SING N N 60 9SK C22 H221 SING N N 61 9SK C24 H241 SING N N 62 9SK C26 H261 SING N N 63 9SK C28 H281 SING N N 64 9SK C06 H061 SING N N 65 9SK C08 H081 SING N N 66 9SK C08 H082 SING N N 67 9SK C11 H111 SING N N 68 9SK C14 H141 SING N N 69 9SK C14 H142 SING N N 70 9SK C19 H191 SING N N 71 9SK C31 H311 SING N N 72 9SK C38 H381 SING N N 73 9SK C41 H411 SING N N 74 9SK C43 H431 SING N N 75 9SK C49 H491 SING N N 76 9SK C50 H501 SING N N 77 9SK O12 H121 SING N N 78 9SK O15 H151 SING N N 79 9SK O23 H231 SING N N 80 9SK O25 H251 SING N N 81 9SK O42 H421 SING N N 82 9SK O44 H441 SING N N 83 # 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 9SK InChI InChI 1.03 ;InChI=1S/C30H28F5N3O11S/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18-,19-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1 ; 9SK InChIKey InChI 1.03 VZWCREWZIXJWMB-DYBDPJTGSA-N 9SK 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)c4cc(F)c(F)c(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F)ccc6OC5=O)[C@H]1O" 9SK SMILES CACTVS 3.385 "OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O" 9SK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c2c1OC(=O)C(=C2)CO[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)n5cc(nn5)c6cc(c(c(c6)F)F)F)O)CO)O)F)F" 9SK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c2c1OC(=O)C(=C2)COC3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O)CO)O)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 9SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;5,6-bis(fluoranyl)-3-[[(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-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9SK "Create component" 2017-07-07 RCSB 9SK "Initial release" 2018-05-23 RCSB #