data_9Q5 # _chem_comp.id 9Q5 _chem_comp.name "5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-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 H30 F3 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 2017-06-25 _chem_comp.pdbx_modified_date 2018-04-27 _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 697.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9Q5 _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 5OAX _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 9Q5 O5 O1 O 0 1 N N N -18.033 7.068 0.466 3.224 1.632 -2.316 O5 9Q5 1 9Q5 O4 O2 O 0 1 N N N -23.224 9.169 1.215 -3.480 -0.028 -1.736 O4 9Q5 2 9Q5 C13 C1 C 0 1 N N N -13.347 7.883 -2.746 6.690 -0.899 2.452 C13 9Q5 3 9Q5 N2 N1 N 0 1 Y N N -26.110 10.699 1.705 -7.032 1.131 -1.037 N2 9Q5 4 9Q5 C17 C2 C 0 1 Y N N -10.742 10.340 -1.902 9.601 -2.610 1.158 C17 9Q5 5 9Q5 C11 C3 C 0 1 Y N N -12.008 9.732 -1.940 8.420 -1.884 1.206 C11 9Q5 6 9Q5 C9 C4 C 0 1 N N R -23.866 9.857 0.161 -3.517 0.533 -0.422 C9 9Q5 7 9Q5 C8 C5 C 0 1 N N S -23.067 9.670 -1.135 -2.232 1.324 -0.167 C8 9Q5 8 9Q5 C20 C6 C 0 1 Y N N -13.016 11.639 -0.641 8.435 -1.738 -1.220 C20 9Q5 9 9Q5 N1 N2 N 0 1 Y N N -27.059 10.677 2.774 -7.939 0.219 -1.021 N1 9Q5 10 9Q5 O1 O3 O 0 1 N N N -20.596 7.722 -0.718 0.663 2.195 -1.206 O1 9Q5 11 9Q5 O2 O4 O 0 1 N N N -21.790 5.267 -0.405 0.477 4.810 -2.385 O2 9Q5 12 9Q5 C1 C7 C 0 1 N N S -18.023 8.054 -1.798 3.092 1.472 0.094 C1 9Q5 13 9Q5 C2 C8 C 0 1 N N R -18.935 9.213 -1.487 1.900 0.514 0.013 C2 9Q5 14 9Q5 C3 C9 C 0 1 N N S -25.236 9.309 -0.049 -4.720 1.473 -0.301 C3 9Q5 15 9Q5 C4 C10 C 0 1 N N R -19.821 6.564 -1.106 1.730 3.144 -1.162 C4 9Q5 16 9Q5 C5 C11 C 0 1 N N N -20.353 5.421 -0.274 1.675 4.031 -2.408 C5 9Q5 17 9Q5 C6 C12 C 0 1 N N S -18.337 6.824 -0.913 3.069 2.402 -1.122 C6 9Q5 18 9Q5 O3 O5 O 0 1 N N N -23.605 10.334 -2.308 -2.296 1.933 1.124 O3 9Q5 19 9Q5 C7 C13 C 0 1 N N S -20.396 8.796 -1.573 0.606 1.329 -0.071 C7 9Q5 20 9Q5 C10 C14 C 0 1 N N R -25.791 9.950 -1.309 -4.705 2.128 1.084 C10 9Q5 21 9Q5 C12 C15 C 0 1 Y N N -13.187 10.380 -1.365 7.830 -1.443 0.007 C12 9Q5 22 9Q5 C14 C16 C 0 1 N N R -24.869 9.795 -2.543 -3.373 2.859 1.280 C14 9Q5 23 9Q5 F2 F1 F 0 1 N N N -30.372 6.412 5.661 -11.390 -3.684 -0.797 F2 9Q5 24 9Q5 C28 C17 C 0 1 Y N N -29.969 7.630 5.334 -10.116 -3.521 -0.380 C28 9Q5 25 9Q5 C23 C18 C 0 1 Y N N -30.444 8.707 6.056 -9.460 -4.558 0.264 C23 9Q5 26 9Q5 C27 C19 C 0 1 Y N N -29.049 7.823 4.252 -9.464 -2.322 -0.603 C27 9Q5 27 9Q5 C26 C20 C 0 1 Y N N -28.595 9.089 3.944 -8.150 -2.157 -0.173 C26 9Q5 28 9Q5 C25 C21 C 0 1 Y N N -29.076 10.139 4.698 -7.498 -3.202 0.479 C25 9Q5 29 9Q5 C24 C22 C 0 1 Y N N -29.998 9.982 5.733 -8.155 -4.397 0.692 C24 9Q5 30 9Q5 C22 C23 C 0 1 Y N N -27.609 9.449 2.859 -7.445 -0.872 -0.409 C22 9Q5 31 9Q5 C21 C24 C 0 1 Y N N -26.966 8.702 1.834 -6.166 -0.561 -0.050 C21 9Q5 32 9Q5 N N3 N 0 1 Y N N -26.109 9.501 1.106 -5.959 0.709 -0.468 N 9Q5 33 9Q5 O7 O6 O 0 1 N N N -25.936 11.380 -1.127 -4.850 1.122 2.089 O7 9Q5 34 9Q5 C16 C25 C 0 1 N N N -25.406 10.498 -3.811 -3.325 3.465 2.684 C16 9Q5 35 9Q5 O8 O7 O 0 1 N N N -24.328 10.591 -4.754 -2.135 4.242 2.828 O8 9Q5 36 9Q5 S S1 S 0 1 N N N -21.385 10.157 -0.983 -0.807 0.204 -0.238 S 9Q5 37 9Q5 O O8 O 0 1 N N N -18.652 10.280 -2.385 1.871 -0.312 1.179 O 9Q5 38 9Q5 O10 O9 O 0 1 N N N -16.723 8.455 -1.576 4.308 0.722 0.099 O10 9Q5 39 9Q5 C29 C26 C 0 1 N N N -15.727 7.688 -2.194 4.762 0.358 1.404 C29 9Q5 40 9Q5 C C27 C 0 1 N N N -14.489 8.497 -2.089 6.044 -0.426 1.291 C 9Q5 41 9Q5 C15 C28 C 0 1 N N N -14.446 9.721 -1.438 6.582 -0.678 0.069 C15 9Q5 42 9Q5 F1 F2 F 0 1 N N N -14.100 12.245 -0.020 7.873 -1.317 -2.374 F1 9Q5 43 9Q5 C19 C29 C 0 1 Y N N -11.630 12.207 -0.598 9.611 -2.463 -1.242 C19 9Q5 44 9Q5 F F3 F 0 1 N N N -11.521 13.418 0.013 10.201 -2.751 -2.423 F 9Q5 45 9Q5 C18 C30 C 0 1 Y N N -10.567 11.559 -1.242 10.190 -2.895 -0.057 C18 9Q5 46 9Q5 O6 O10 O 0 1 N N N -12.156 8.497 -2.570 7.833 -1.599 2.388 O6 9Q5 47 9Q5 O9 O11 O 0 1 N N N -13.451 6.723 -3.233 6.200 -0.661 3.542 O9 9Q5 48 9Q5 H1 H1 H 0 1 N N N -18.238 6.294 0.978 3.219 2.158 -3.127 H1 9Q5 49 9Q5 H2 H2 H 0 1 N N N -23.719 9.285 2.017 -2.741 -0.633 -1.884 H2 9Q5 50 9Q5 H3 H3 H 0 1 N N N -9.901 9.864 -2.384 10.061 -2.952 2.074 H3 9Q5 51 9Q5 H4 H4 H 0 1 N N N -23.932 10.932 0.386 -3.604 -0.267 0.313 H4 9Q5 52 9Q5 H5 H5 H 0 1 N N N -23.031 8.590 -1.340 -2.124 2.098 -0.928 H5 9Q5 53 9Q5 H6 H6 H 0 1 N N N -22.081 4.540 0.133 0.376 5.397 -3.147 H6 9Q5 54 9Q5 H7 H7 H 0 1 N N N -18.164 7.766 -2.850 3.025 2.062 1.008 H7 9Q5 55 9Q5 H8 H8 H 0 1 N N N -18.735 9.541 -0.456 1.994 -0.112 -0.874 H8 9Q5 56 9Q5 H9 H9 H 0 1 N N N -25.144 8.229 -0.238 -4.661 2.243 -1.070 H9 9Q5 57 9Q5 H10 H10 H 0 1 N N N -20.002 6.340 -2.168 1.631 3.763 -0.271 H10 9Q5 58 9Q5 H11 H11 H 0 1 N N N -19.866 4.490 -0.600 1.685 3.405 -3.300 H11 9Q5 59 9Q5 H12 H12 H 0 1 N N N -20.112 5.610 0.782 2.540 4.694 -2.420 H12 9Q5 60 9Q5 H13 H13 H 0 1 N N N -17.766 5.961 -1.286 3.883 3.124 -1.045 H13 9Q5 61 9Q5 H14 H14 H 0 1 N N N -20.690 8.588 -2.612 0.491 1.923 0.836 H14 9Q5 62 9Q5 H15 H15 H 0 1 N N N -26.767 9.499 -1.540 -5.528 2.839 1.160 H15 9Q5 63 9Q5 H16 H16 H 0 1 N N N -24.782 8.721 -2.765 -3.280 3.652 0.538 H16 9Q5 64 9Q5 H17 H17 H 0 1 N N N -31.151 8.560 6.859 -9.970 -5.495 0.433 H17 9Q5 65 9Q5 H18 H18 H 0 1 N N N -28.710 6.975 3.676 -9.974 -1.515 -1.109 H18 9Q5 66 9Q5 H19 H19 H 0 1 N N N -28.720 11.134 4.476 -6.479 -3.078 0.814 H19 9Q5 67 9Q5 H20 H20 H 0 1 N N N -30.361 10.842 6.277 -7.650 -5.207 1.198 H20 9Q5 68 9Q5 H21 H21 H 0 1 N N N -27.127 7.650 1.650 -5.462 -1.198 0.465 H21 9Q5 69 9Q5 H22 H22 H 0 1 N N N -26.496 11.549 -0.378 -4.849 1.467 2.993 H22 9Q5 70 9Q5 H23 H23 H 0 1 N N N -25.767 11.505 -3.555 -4.196 4.103 2.834 H23 9Q5 71 9Q5 H24 H24 H 0 1 N N N -26.231 9.912 -4.243 -3.329 2.665 3.425 H24 9Q5 72 9Q5 H25 H25 H 0 1 N N N -24.634 11.021 -5.544 -2.038 4.657 3.696 H25 9Q5 73 9Q5 H26 H26 H 0 1 N N N -19.224 11.015 -2.195 1.139 -0.944 1.195 H26 9Q5 74 9Q5 H27 H27 H 0 1 N N N -15.980 7.506 -3.249 4.938 1.259 1.992 H27 9Q5 75 9Q5 H28 H28 H 0 1 N N N -15.604 6.726 -1.675 4.005 -0.254 1.895 H28 9Q5 76 9Q5 H29 H29 H 0 1 N N N -15.333 10.157 -1.003 6.103 -0.324 -0.831 H29 9Q5 77 9Q5 H30 H30 H 0 1 N N N -9.587 12.014 -1.228 11.110 -3.460 -0.086 H30 9Q5 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 9Q5 O8 C16 SING N N 1 9Q5 C16 C14 SING N N 2 9Q5 O9 C13 DOUB N N 3 9Q5 C13 O6 SING N N 4 9Q5 C13 C SING N N 5 9Q5 O6 C11 SING N N 6 9Q5 C14 O3 SING N N 7 9Q5 C14 C10 SING N N 8 9Q5 O C2 SING N N 9 9Q5 O3 C8 SING N N 10 9Q5 C29 C SING N N 11 9Q5 C29 O10 SING N N 12 9Q5 C C15 DOUB N N 13 9Q5 C11 C17 DOUB Y N 14 9Q5 C11 C12 SING Y N 15 9Q5 C17 C18 SING Y N 16 9Q5 C1 O10 SING N N 17 9Q5 C1 C2 SING N N 18 9Q5 C1 C6 SING N N 19 9Q5 C7 C2 SING N N 20 9Q5 C7 S SING N N 21 9Q5 C7 O1 SING N N 22 9Q5 C15 C12 SING N N 23 9Q5 C12 C20 DOUB Y N 24 9Q5 C10 O7 SING N N 25 9Q5 C10 C3 SING N N 26 9Q5 C18 C19 DOUB Y N 27 9Q5 C8 S SING N N 28 9Q5 C8 C9 SING N N 29 9Q5 C4 C6 SING N N 30 9Q5 C4 O1 SING N N 31 9Q5 C4 C5 SING N N 32 9Q5 C6 O5 SING N N 33 9Q5 C20 C19 SING Y N 34 9Q5 C20 F1 SING N N 35 9Q5 C19 F SING N N 36 9Q5 O2 C5 SING N N 37 9Q5 C3 C9 SING N N 38 9Q5 C3 N SING N N 39 9Q5 C9 O4 SING N N 40 9Q5 N N2 SING Y N 41 9Q5 N C21 SING Y N 42 9Q5 N2 N1 DOUB Y N 43 9Q5 C21 C22 DOUB Y N 44 9Q5 N1 C22 SING Y N 45 9Q5 C22 C26 SING N N 46 9Q5 C26 C27 DOUB Y N 47 9Q5 C26 C25 SING Y N 48 9Q5 C27 C28 SING Y N 49 9Q5 C25 C24 DOUB Y N 50 9Q5 C28 F2 SING N N 51 9Q5 C28 C23 DOUB Y N 52 9Q5 C24 C23 SING Y N 53 9Q5 O5 H1 SING N N 54 9Q5 O4 H2 SING N N 55 9Q5 C17 H3 SING N N 56 9Q5 C9 H4 SING N N 57 9Q5 C8 H5 SING N N 58 9Q5 O2 H6 SING N N 59 9Q5 C1 H7 SING N N 60 9Q5 C2 H8 SING N N 61 9Q5 C3 H9 SING N N 62 9Q5 C4 H10 SING N N 63 9Q5 C5 H11 SING N N 64 9Q5 C5 H12 SING N N 65 9Q5 C6 H13 SING N N 66 9Q5 C7 H14 SING N N 67 9Q5 C10 H15 SING N N 68 9Q5 C14 H16 SING N N 69 9Q5 C23 H17 SING N N 70 9Q5 C27 H18 SING N N 71 9Q5 C25 H19 SING N N 72 9Q5 C24 H20 SING N N 73 9Q5 C21 H21 SING N N 74 9Q5 O7 H22 SING N N 75 9Q5 C16 H23 SING N N 76 9Q5 C16 H24 SING N N 77 9Q5 O8 H25 SING N N 78 9Q5 O H26 SING N N 79 9Q5 C29 H27 SING N N 80 9Q5 C29 H28 SING N N 81 9Q5 C15 H29 SING N N 82 9Q5 C18 H30 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 9Q5 InChI InChI 1.03 ;InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1 ; 9Q5 InChIKey InChI 1.03 GCZYLGQPCXFNES-NFWFBJQFSA-N 9Q5 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)c4cccc(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F)ccc6OC5=O)[C@H]1O" 9Q5 SMILES CACTVS 3.385 "OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O" 9Q5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)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)OCC5=Cc6c(ccc(c6F)F)OC5=O)O)CO)O" 9Q5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)OCC5=Cc6c(ccc(c6F)F)OC5=O)O)CO)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 9Q5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-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 9Q5 "Create component" 2017-06-25 EBI 9Q5 "Initial release" 2018-05-02 RCSB #