data_H5H # _chem_comp.id H5H _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-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 F4 N4 O4 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 514.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H5H _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 6I78 _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 H5H C19 C1 C 0 1 N N S -20.326 8.253 -1.550 2.961 0.033 -0.512 C19 H5H 1 H5H C22 C2 C 0 1 Y N N -23.540 7.572 -1.767 6.186 -2.536 -0.335 C22 H5H 2 H5H C21 C3 C 0 1 Y N N -22.821 8.514 -2.491 5.340 -1.435 -0.382 C21 H5H 3 H5H C16 C4 C 0 1 N N N -20.395 5.311 0.484 3.221 2.635 2.148 C16 H5H 4 H5H C12 C5 C 0 1 N N S -18.040 7.533 -1.544 0.908 1.442 -0.688 C12 H5H 5 H5H C13 C6 C 0 1 N N R -18.409 6.479 -0.508 1.302 2.094 0.640 C13 H5H 6 H5H C23 C7 C 0 1 Y N N -24.434 6.736 -2.408 7.552 -2.352 -0.257 C23 H5H 7 H5H C15 C8 C 0 1 N N R -19.895 6.186 -0.611 2.824 2.039 0.795 C15 H5H 8 H5H C10 C9 C 0 1 Y N N -15.867 8.353 -0.521 -1.376 0.480 -0.296 C10 H5H 9 H5H C01 C10 C 0 1 N N N -9.364 11.186 2.372 -8.350 -0.963 1.419 C01 H5H 10 H5H C03 C11 C 0 1 Y N N -10.893 9.659 0.885 -6.266 -1.164 0.320 C03 H5H 11 H5H C04 C12 C 0 1 Y N N -11.144 9.846 -0.472 -6.302 0.010 -0.423 C04 H5H 12 H5H C06 C13 C 0 1 Y N N -12.318 9.444 -1.072 -5.127 0.668 -0.737 C06 H5H 13 H5H C08 C14 C 0 1 Y N N -13.321 8.811 -0.365 -3.904 0.153 -0.307 C08 H5H 14 H5H C09 C15 C 0 1 Y N N -14.578 8.358 -0.990 -2.641 0.857 -0.642 C09 H5H 15 H5H C24 C16 C 0 1 Y N N -24.645 6.818 -3.779 8.079 -1.074 -0.230 C24 H5H 16 H5H C25 C17 C 0 1 N N N -25.606 5.891 -4.474 9.571 -0.877 -0.143 C25 H5H 17 H5H C26 C18 C 0 1 Y N N -23.928 7.774 -4.489 7.240 0.025 -0.282 C26 H5H 18 H5H C27 C19 C 0 1 Y N N -23.023 8.611 -3.861 5.872 -0.152 -0.355 C27 H5H 19 H5H C28 C20 C 0 1 N N R -18.906 8.813 -1.470 1.444 0.007 -0.719 C28 H5H 20 H5H C32 C21 C 0 1 Y N N -13.080 8.616 0.981 -3.870 -1.026 0.439 C32 H5H 21 H5H C34 C22 C 0 1 Y N N -11.921 9.041 1.588 -5.049 -1.677 0.754 C34 H5H 22 H5H F05 F1 F 0 1 N N N -10.212 10.426 -1.246 -7.487 0.508 -0.840 F05 H5H 23 H5H F07 F2 F 0 1 N N N -12.491 9.648 -2.385 -5.163 1.809 -1.460 F07 H5H 24 H5H F33 F3 F 0 1 N N N -14.017 8.021 1.720 -2.687 -1.528 0.856 F33 H5H 25 H5H F35 F4 F 0 1 N N N -11.828 8.891 2.909 -5.017 -2.816 1.481 F35 H5H 26 H5H N02 N1 N 0 1 N N N -9.633 10.040 1.519 -7.457 -1.828 0.637 N02 H5H 27 H5H N11 N2 N 0 1 Y N N -16.595 7.807 -1.506 -0.552 1.422 -0.811 N11 H5H 28 H5H N30 N3 N 0 1 Y N N -15.817 7.483 -2.561 -1.266 2.297 -1.426 N30 H5H 29 H5H N31 N4 N 0 1 Y N N -14.592 7.822 -2.244 -2.514 1.995 -1.348 N31 H5H 30 H5H O14 O1 O 0 1 N N N -18.131 6.970 0.789 0.686 1.388 1.720 O14 H5H 31 H5H O17 O2 O 0 1 N N N -21.750 5.057 0.249 4.646 2.691 2.244 O17 H5H 32 H5H O18 O3 O 0 1 N N N -20.587 7.424 -0.441 3.260 0.680 0.727 O18 H5H 33 H5H O29 O4 O 0 1 N N N -18.643 9.618 -2.607 1.145 -0.587 -1.984 O29 H5H 34 H5H S20 S1 S 0 1 N N N -21.621 9.501 -1.626 3.595 -1.666 -0.475 S20 H5H 35 H5H H191 H1 H 0 0 N N N -20.419 7.675 -2.481 3.430 0.580 -1.330 H191 H5H 36 H5H H221 H2 H 0 0 N N N -23.400 7.493 -0.699 5.776 -3.535 -0.356 H221 H5H 37 H5H H162 H3 H 0 0 N N N -19.834 4.365 0.492 2.811 3.641 2.236 H162 H5H 38 H5H H161 H4 H 0 0 N N N -20.273 5.818 1.452 2.827 2.010 2.950 H161 H5H 39 H5H H121 H5 H 0 0 N N N -18.251 7.084 -2.526 1.336 2.009 -1.515 H121 H5H 40 H5H H131 H6 H 0 0 N N N -17.841 5.558 -0.708 0.971 3.133 0.649 H131 H5H 41 H5H H231 H7 H 0 0 N N N -24.980 6.004 -1.832 8.211 -3.207 -0.215 H231 H5H 42 H5H H151 H8 H 0 0 N N N -20.120 5.737 -1.590 3.292 2.612 -0.005 H151 H5H 43 H5H H101 H9 H 0 0 N N N -16.219 8.711 0.435 -1.091 -0.390 0.276 H101 H5H 44 H5H H013 H10 H 0 0 N N N -8.308 11.174 2.680 -9.267 -1.503 1.651 H013 H5H 45 H5H H012 H11 H 0 0 N N N -9.574 12.113 1.818 -7.855 -0.672 2.345 H012 H5H 46 H5H H011 H12 H 0 0 N N N -10.007 11.138 3.263 -8.590 -0.071 0.840 H011 H5H 47 H5H H253 H13 H 0 0 N N N -25.073 4.984 -4.796 9.990 -0.832 -1.148 H253 H5H 48 H5H H251 H14 H 0 0 N N N -26.414 5.614 -3.781 9.784 0.055 0.381 H251 H5H 49 H5H H252 H15 H 0 0 N N N -26.033 6.397 -5.352 10.016 -1.710 0.400 H252 H5H 50 H5H H261 H16 H 0 0 N N N -24.081 7.865 -5.554 7.655 1.022 -0.262 H261 H5H 51 H5H H271 H17 H 0 0 N N N -22.473 9.341 -4.437 5.218 0.706 -0.396 H271 H5H 52 H5H H281 H18 H 0 0 N N N -18.741 9.344 -0.521 0.978 -0.573 0.077 H281 H5H 53 H5H H021 H19 H 0 0 N N N -9.381 9.248 2.075 -7.916 -2.164 -0.196 H021 H5H 54 H5H H141 H20 H 0 0 N N N -18.362 6.311 1.434 0.893 1.748 2.593 H141 H5H 55 H5H H171 H21 H 0 0 N N N -22.092 4.499 0.937 4.969 3.059 3.077 H171 H5H 56 H5H H291 H22 H 0 0 N N N -17.760 9.964 -2.553 1.461 -1.497 -2.075 H291 H5H 57 # 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 H5H C26 C27 DOUB Y N 1 H5H C26 C24 SING Y N 2 H5H C25 C24 SING N N 3 H5H C27 C21 SING Y N 4 H5H C24 C23 DOUB Y N 5 H5H O29 C28 SING N N 6 H5H N30 N31 DOUB Y N 7 H5H N30 N11 SING Y N 8 H5H C21 C22 DOUB Y N 9 H5H C21 S20 SING N N 10 H5H C23 C22 SING Y N 11 H5H F07 C06 SING N N 12 H5H N31 C09 SING Y N 13 H5H S20 C19 SING N N 14 H5H C19 C28 SING N N 15 H5H C19 O18 SING N N 16 H5H C12 N11 SING N N 17 H5H C12 C28 SING N N 18 H5H C12 C13 SING N N 19 H5H N11 C10 SING Y N 20 H5H F05 C04 SING N N 21 H5H C06 C04 DOUB Y N 22 H5H C06 C08 SING Y N 23 H5H C09 C10 DOUB Y N 24 H5H C09 C08 SING N N 25 H5H C15 C13 SING N N 26 H5H C15 O18 SING N N 27 H5H C15 C16 SING N N 28 H5H C13 O14 SING N N 29 H5H C04 C03 SING Y N 30 H5H C08 C32 DOUB Y N 31 H5H O17 C16 SING N N 32 H5H C03 N02 SING N N 33 H5H C03 C34 DOUB Y N 34 H5H C32 C34 SING Y N 35 H5H C32 F33 SING N N 36 H5H N02 C01 SING N N 37 H5H C34 F35 SING N N 38 H5H C19 H191 SING N N 39 H5H C22 H221 SING N N 40 H5H C16 H162 SING N N 41 H5H C16 H161 SING N N 42 H5H C12 H121 SING N N 43 H5H C13 H131 SING N N 44 H5H C23 H231 SING N N 45 H5H C15 H151 SING N N 46 H5H C10 H101 SING N N 47 H5H C01 H013 SING N N 48 H5H C01 H012 SING N N 49 H5H C01 H011 SING N N 50 H5H C25 H253 SING N N 51 H5H C25 H251 SING N N 52 H5H C25 H252 SING N N 53 H5H C26 H261 SING N N 54 H5H C27 H271 SING N N 55 H5H C28 H281 SING N N 56 H5H N02 H021 SING N N 57 H5H O14 H141 SING N N 58 H5H O17 H171 SING N N 59 H5H O29 H291 SING N N 60 # 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 H5H InChI InChI 1.03 "InChI=1S/C22H22F4N4O4S/c1-9-3-5-10(6-4-9)35-22-21(33)19(20(32)12(8-31)34-22)30-7-11(28-29-30)13-14(23)16(25)18(27-2)17(26)15(13)24/h3-7,12,19-22,27,31-33H,8H2,1-2H3/t12-,19+,20+,21-,22+/m1/s1" H5H InChIKey InChI 1.03 IVLMVDLBOITPES-ZQQHFERWSA-N H5H SMILES_CANONICAL CACTVS 3.385 "CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](Sc4ccc(C)cc4)[C@@H]3O" H5H SMILES CACTVS 3.385 "CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[CH]3[CH](O)[CH](CO)O[CH](Sc4ccc(C)cc4)[CH]3O" H5H 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)NC)F)F)O" H5H SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)NC)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 H5H "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-(methylamino)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 H5H "Create component" 2018-11-16 EBI H5H "Initial release" 2019-01-23 RCSB #